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Department of Chemistry
Academic Research Pages
2014/15
Introduction
This booklet provides information about the research of individual members of academic staff within
the Department of Chemistry. Web links have also been provided to allow you to access further
information.
Graduate Courses
Research Degrees in Chemistry: The Department welcomes applications from excellent candidates to
carry out research leading to the award of PhD and MSc degrees. MSc courses are 1 year in duration
whilst PhD degrees are of between 3-4 years duration depending on the source of funding.
Taught Masters: AS:MIT: AS:MIT is delivered by internationally leading experts from the departments of
Chemistry, Physics, Statistics, Engineering and the Life Sciences at Warwick, as well as visiting lecturers
from companies such as Syngenta and Astra-Zeneca. Students gain hands-on practical experience
with a wide range of equipment relevant to each module, enabling graduates from the course to
work in any modern laboratory since the skills they will acquire are readily transferable between sub-
disciplines.
Taught Masters: Polymer Chemistry: The Polymer Chemistry MSc Taught Masters Course is designed to
educate and train students in the fundamentals (from synthesis and characterization to understanding
bulk properties and applications) as well as providing hands on experience and opportunities to
develop transferable skills providing an ideal platform for students who aim to pursue their career in
academia and industry. The interaction with industry and world leading experts will be strong.
Interdisciplinary PhDs: Warwick Chemistry participates actively in the MOAC (Molecular Organisation
and Assembly in Cells) and Doctoral Training Centres. MOAC is home to a community of world-
leading multidisciplinary researchers. Our training programme offers several courses at PhD and MSc
level and focuses on developing the research leaders of tomorrow.
Our students have a range of diverse scientific backgrounds. We aim to provide more than just a
traditional qualification, by equipping our students with the cross-disciplinary communication and
transferable skills necessary to be successful in the competitive 21st century employment market.
MOAC’s scientific focus is on developing and applying biophysical and theoretical tools to understand
complicated molecular assemblies and machines in biological systems. The projects currently being
done by our students can be found on their web pages.
Research
Warwick has an excellent international reputation for research and education in chemistry. Our staff
win many national and international awards for science and innovation. We are firmly ranked among
the top research departments in the UK (RAE2008). The Chemistry Department boasts some of the
best laboratories and instrumentation in the UK with continuous heavy investment and expansion in
equipment, facilities and people. We typically take on 50-60 new MSc and PhD students each year
across our graduate programmes.
Funding and Applications
Funding: The department is very well supported by both Research Council and Industrial funding and
we offer challenging projects across all aspects of modern Chemistry.
For further information please visit http://www2.warwick.ac.uk/study/postgraduate/funding
Applications: You have to apply using the online application system please visit:
http://www2.warwick.ac.uk/study/postgraduate/apply/
Department of Chemistry
Dr. Mark Barrow
BSc, PhD (Warwick) MRSC CChem
Senior Research Fellow
Research Summary Research is focussed upon the study of petroleum and environmental samples using mass spectrometry.
Crude oil has been described as the most complex naturally-occurring mixture and state-of-the-art
hardware is required to meet the analytical challenge. The study of petroleum-related samples by mass
spectrometry has been dubbed “petroleomics.”
Research Crudes oils are highly complex mixtures, typically containing tens of thousands of components and each
sample has a unique profile. A better understanding of the composition of petroleum and the influences of
particular processes, whether natural or anthropogenic, is important for determining the viability of new
sources, understanding of effects upon the environment, and for development of new technologies. In
addition to studying petroleum-related samples, work focusses upon water samples from different locations
within the Athabasca region of Canada, where the “oil sands” represent an unconventional source of oil.
Approximately three barrels of water are required to generate one barrel of synthetic oil from oil sands, but
there is a need to monitor the effects of this usage upon the aquatic environment. Ultrahigh resolution mass
spectrometry, in the form of Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS), has
played a pioneering role in providing a more complete picture.
Selected Publications “Preliminary fingerprinting of Athabasca oil sands polar organics in environmental samples using electrospray ionization
Fourier transform ion cyclotron resonance mass spectrometry,” John V. Headley, Mark P. Barrow, Kerry M. Peru, Brian
Fahlman, Richard A. Frank, Gregory Bickerton, Mark E. McMaster, Joanne Parrott, and L. Mark Hewitt, Rapid Commun. Mass Spectrom., 2011, 25, pp. 1899-1909
“Petroleomics: study of the old and the new,” Mark P. Barrow, Biofuels, 2010, 1, pp. 651-655
“Athabasca oil sands process water: characterization by atmospheric pressure photoionization and electrospray
ionization Fourier transform ion cyclotron resonance mass spectrometry,” Mark P. Barrow, Matthias Witt, John V. Headley,
and Kerry M. Peru, Anal. Chem., 2010, 82, pp. 3727-3735
Further Information
http://homepages.warwick.ac.uk/staff/M.P.Barrow/
+44 (0)2476 151013
Research We are a group working in bioinorganic and materials chemistry. Our research targets the design and synthesis of metallated particles combining unusual ligands (carboranes), precious metals and polymers.
We are currently exploring the application of such innovative nanoparticles in Boron Neutron Capture Therapy. Taking advantage of the spreading of the particles in the dry-state, we are also investigating the formation of multi-doped graphene surfaces on which single metal atoms can hop, migrate, and assemble in small molecules, clusters, and nano-crystals as small
as 1.5 nm. The rationalisation of the motion of individual atoms on a surface, the elucidation of the kinetics of atom-by-atom crystallisation, and the exploration of the
nanocrystal properties are highly novel projects that involve the use of state-of-the-art techniques (including aberration-corrected HRTEM) and
interdisciplinary collaborations across chemistry, physics, computation, and life sciences.
Dr Nicolas Barry Dipl Ing (ENSC Rennes), MSc (Rennes), PhD (Neuchatel)
Leverhulme Early Career Fellow
Research Summary Our research aims to combine inorganic chemistry and nanotechnology for designing water-soluble
metallated particles with new applications in catalysis, medicine and nanotechnology. We particularly focus on single-atom-by-single-atom fabrication of metal nanocrystals, and on the experimental elucidation of atomic motion.
Selected Publications
Fabrication of crystals from single metal atoms, N. P. E. Barry, A. Pitto-Barry, A. M. Sanchez, A. P. Dove, R. J. Procter, J. J. Soldevila-Barreda, N. Kirby, I. Hands-Portman, C. J. Smith, R. K. O’Reilly, R. Beanland, P. J. Sadler, Nature Communications, 2014, 5, 4851.
Pluronic® block-copolymers in medicine: From chemical and biological versatility to rationalisation and clinical advances, A. Pitto-Barry, N. P. E. Barry, Polymer Chemistry, 2014, 5, 3291-3297.
Challenges for Metals in Medicine: How Nanotechnology May Help to Shape the Future, N.P.E. Barry, P.J. Sadler, ACS Nano, 2013, 7, 5654-5659.
Thermochromic organometallic complexes: experimental and theoretical studies of 16- to 18-electron interconversions of adducts of arene Ru(II) carboranes with aromatic amine ligands, N.P.E. Barry, R.J. Deeth, G.J. Clarkson, I. Prokes, P.J. Sadler, Dalton Transactions, 2013, 42, 2580-2587.
Exploration of the medical periodic table: towards new targets, N. P. E. Barry, P. J. Sadler, Chemical
Communications, 2013, 49, 5106-5131
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/barry/
+44 (0) 2476 534375
Dr. Claudia Blindauer
Dipl.-Chem., PhD University of Basel, Switzerland
Associate Professor of Chemistry
Research Summary We study the Inorganic Biochemistry of metal-binding proteins from a variety of organisms
including mammals, invertebrates, plants, and bacteria, with the aim to contribute to the
understanding of mechanisms of metal ion homeostasis. Protein structure, dynamics of metal
uptake and release, and biomolecular interactions are studied using recombinant protein
expression and purification, multinuclear NMR, mass spectrometry, optical spectroscopies and
multi-elemental analysis.
Biological Inorganic Chemistry All organisms require essential metal ions (e.g. Ca,
Co, Cu, Fe, and Zn) for survival, but excesses of the
same metal ions are harmful, and can lead to
disease and death. Therefore, all life forms have
developed intricate mechanisms to regulate the
levels of these metal ions, and to ensure that they
are delivered to the 30-50% of metallo-proteins that
make up any given proteome.
Many new proteins involved in metal transport
have been identified in recent years, yet very little
structural information is available, limiting our
understanding of mechanisms. Important questions
remain about how a protein acquires the correct
metal, and how toxic elements such as cadmium
are dealt with. Our research aims to elucidate
principles that govern metal selectivity of proteins
involved in zinc and copper ion transport, using 3D
structure determinations accompanied by
thermodynamic and kinetic studies.
Selected Publications Tools for metal ion sorting: in vitro evidence for partitioning of zinc and cadmium in C. elegans
metallothionein isoforms. O. I. Leszczyszyn, S. Zeitoun-Ghandour, S. R. Stürzenbaum and C. A.
Blindauer. Chem. Commun., 2011, Advance Article. DOI: 10.1039/C0CC02188A.
The isolated Cys2His2 site in EC metallothionein mediates metal-specific protein folding. O. I.
Leszczyszyn, C. R. J. White and C. A. Blindauer, Mol. BioSyst. 2010, 6, 1592-1603.
Metallothioneins: unparalleled diversity in structures and functions for metal ion homeostasis and
more. C. A. Blindauer, O. I. Leszczyszyn, Nat. Prod. Rep. 2010, 27, 720-741.
Structure, Properties, and Engineering of the Major Zinc Binding Site on Human Albumin. C.A.
Blindauer, I. Harvey, K.E. Bunyan, A.J. Stewart, D. Sleep, D.J. Harrison, S. Berezenko, P.J. Sadler, J.
Biol. Chem. 2009, 284, 23116-23124.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/chemicalbiology/blindauer/blindauergro
up
+44 (0) 2476 528264
Dr.ir. Stefan Bon Chem.Eng Masters (ir, cum laude) and PhD Eindhoven
University of Technology, the Netherlands
Associate Professor of Polymer and Colloid Chemistry
Research Summary Supracolloidal polymer chemistry. Design of supracolloidal structures through liquid-liquid
interface driven assembly of colloidal building blocks. Particle stabilized heterogeneous
polymerization strategies are used to fabricate a variety of structures: raspberry structured hybrid
nano- and microcapsules, biomimetic inorganic skeletons via multistage assembly routes, non-
spherical liquid droplets, multifaced patchy particles.
Research Statement We study the chemistry and physics of colloidal
systems in which molecular and/or colloidal entities
can be assembled into more complex
supracolloidal structures. We are interested in the
synthesis of particles and macromolecules with a
design tailored to trigger and control motility and
assembly, the development of methods to (self)-
organise colloidal matter, the understanding of the
interactions involved between molecular and
colloidal building blocks and potential macroscopic
substrates. We find it important that our technology
can be scaled-up and is of use in a variety of
industrial applications ranging from sensors and
devices, coatings and adhesives, to food, personal
care, agricultural and biological systems.
Selected Publications Conducting nanocomposite polymer foams from ice-crystal templated assembly of mixtures of
colloids C.A.L. Colard, R.A. Cave, N. Grossiord, J.A. Covington, S.A. F. Bon, Adv.Mater. , 2009,
21(28), 2894-2898. (COVER ISSUE 28)
Interaction of nanoparticles with ideal liquid-liquid interfaces, D.L. Cheung and S.A.F. Bon,
Phys.Rev.Lett. , 2009, 102, 066103.
Multi-layered nanocomposite polymer colloids using emulsion polymerization stabilized by solid
particles P.J. Colver, C.A.L. Colard, and S.A.F. Bon, J.Am.Chem.Soc , 2008, 130(50), 16850-16851.
Pickering Miniemulsion polymerization using Laponite clay as stabilizer, S.A.F. Bon, P.J.
Colver, Langmuir, 2007, 23(16), 8316 - 8322. (COVER ISSUE 16)
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/materialschemistry/bon/bongroup
+44 (0) 2476 574009
Prof. Timothy D. H. Bugg MA (Cantab), PhD (Cantab), CChem MRSC
Professor of Biological Chemistry
Research Summary Understanding of important enzyme-catalysed reactions, using a combination of the following techniques:
synthesis of enzymatic substrates and inhibitors, isotope labelling experiments, enzyme purification and
enzyme kinetics. Major areas of interest are enzymes involved in the bacterial degradation of aromatic
compounds, and enzymes involved in bacterial cell wall peptidoglycan biosynthesis, as targets for the
development of novel antibacterial agents.
Research Research in my group is in the areas of biological chemistry and mechanistic enzymology. Enzymes are
biological catalysts which speed up all of the biochemical reactions found in Nature. They are wonderful
catalysts whose speed of catalysis, selectivity and specificity far exceed man-made catalysts, they are
capable of catalysing reactions which have little or no precedent in Chemistry, and they do all of this in
water at pH 7, room temperature! Enzymes have many important applications in biotechnology, and there
are many enzyme-catalysed reactions which represent good targets for therapeutic action via selective
enzyme inhibition.
The two major areas of interest are: enzymes involved in the bacterial degradation of aromatic compounds
in the biosphere; and enzymes involved in the assembly of bacterial cell wall peptidoglycan.
Selected Publications “Identification of DypB from Rhodococcus jostii RHA1 as a lignin peroxidase”
M. Ahmad, J.N. Roberts, E.M. Hardiman, R. Singh, L.D. Eltis, and T.D.H. Bugg, Biochemistry, 50, 5096-5107
(2011)
Selective inhibition of carotenoid cleavage dioxygenases: phenotypic effects on shoot branching. M.J.
Sergeant, J-J. Li, C. Fox, N. Brookbank, D. Rea, T.D.H. Bugg, A.J. Thompson, J. Biol. Chem., 2009, 284, 5257-
5264. .
In vitro biosynthesis of bacterial peptidoglycan using D-Cys-containing precursors: fluorescent detection of
transglycosylation and transpeptidation V. Vinatier, C.B. Blakey, D. Braddick, B.R.G. Johnson, S.D. Evans, and
T.D.H. Bugg. Chem. Commun., 4037-4039 (2009).
Evidence from mechanistic probes for distinct hydroperoxide rearrangement mechanisms in the intradiol
and extradiol catechol dioxygenases. M. Xin, T.D.H. Bugg, J. Am. Chem. Soc., 2008, 130, 10422-10430.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/chemicalbiology/bugg/bugggroup
+44 (0) 2476 573018
The first is of environmental relevance, since bacteria are
unique in their ability to degrade aromatic rings found in
industrial waste. We are also studying bacteria that can
degrade the aromatic polymer lignin, found in plant cell
walls, which could be converted into biofuels.
The second area relates to the search for new therapeutic
targets for antibiotic action, in the face of increasing clinical
antibiotic resistance. We are studying enzymes involved in
the assembly of peptidoglycan as new antibiotic targets.
Prof. Gregory L. Challis BSc (Imperial), DPhil (Oxford), FRSC, FSB
Professor of Chemical Biology
Research Summary We are interested in many different aspects of the chemistry and biology of natural products, including the isolation and
structure elucidation of novel bioactive metabolites, the genetics, enzymology and structural biology of biosynthetic
pathways, the chemical synthesis of biosynthetic intermediates/products, the manipulation of biosynthetic pathways to
produce novel natural product analogues, and the biological function and molecular mechanism of action of diverse
metabolites. A highly multidisciplinary approach encompassing organic synthesis, protein chemistry, biophysical
characterisation, kinetic methods, various spectroscopic techniques, computation, and molecular genetic manipulation
is employed to tackle the most exciting problems within this key area at the Chemistry/Biology interface.
Current Research Projects
Genome mining for the discovery of new natural products and biosynthetic pathways
We pioneered “genome mining” as a new approach for the discovery of natural
products and their associated biosynthetic pathways. This has resulted in the
identification of numerous novel metabolites and the pathways responsible for their
biosynthesis, including: coelichelin, desferrioxamines, scabichelin, bottromycins,
germicidins, methylenomycin furans, stambomycins, enacyloxins and coelimycin P1.
We are actively engaged in the development of novel methods for exploiting
genomics to discover novel biosynthetic pathways and their metabolic products.
Molecular mechanisms of bioactive natural product biosynthesis
We are actively investigating the genetic and biochemical basis for the biosynthesis of a wide variety of bioactive
natural products, including the antimalarials streptorubin B and metacycloprodigiosin, the antibacterials enacyloxin IIA
and bottromycin A2, the stambomycin anti-cancer agents, the antiviral quartomicins, the thaxtomin phytotoxins, and a
wide variety of iron-chelating “siderophores”. The synthesis of putative biosynthetic intermediates and analogues
designed as mechanistic probes, coupled with genetic manipulation of pathways and biochemical investigations of
purified pathway enzymes are key activities within these projects.
Natural product synthetic biology
Diverse biosynthetic pathways are being rationally manipulated to produce novel analogues of bioactive natural
products with potential applications in medicine, animal health and agriculture, as well as metabolic products that are
the key to our sustainable future such as biofuels and platform chemicals. Examples include antimalarial streptroubin B
analogues, improved antibacterials based on the enacyloxin scaffold, novel thaxtomin-related herbicides, and
analogues of the stambomycin anticancer agents.
Biological function and molecular mode of action of natural products
Several intriguing questions in this area are being addressed, such as: why do microbes produce so many distinct
molecular scaffolds for iron chelation and transport into the cell, and how do 2-alkyl-4-hydroxymethylfuran-3-carboxylic
acids (AHFCAs) induce antibiotic production in actinobacteria? These studies involve biophysical and structural
investigations of the interactions between natural products and their receptors, chemical synthesis of natural product
analogues to establish structure-activity relationships, and studies of the effects of natural products on intact cells.
Selected Recent Publications S.M. Barry, J.A. Kers, E.G. Johnson, L. Song, P.R. Aston, B. Patel, S.B. Krasnoff, B.R. Crane, D.M. Gibson, R. Loria and G.L.
Challis. Cytochrome P450–catalyzed L-tryptophan nitration in thaxtomin phytotoxin biosynthesis. Nat. Chem. Biol. 2012, 8,
814-816.
Structure and biosynthesis of the unusual polyketide alkaloid coelimycin P1, a metabolic product of the cpk gene cluster
of Streptomyces coelicolor M145. J.-P. Escribano-Gomez, L. Song, D. J. Fox, M. J. Bibb and G. L. Challis. Chem. Sci. 2012,
3, 2716-2720.
Regio- and stereodivergent antibiotic oxidative carbocyclizations catalyzed by Rieske oxygenase-like enzymes. P.K.
Sydor, S. M. Barry, O.M. Odulate, F. Barona-Gomez, S.W. Haynes, C. Corre, L. Song, and G.L. Challis. Nat. Chem. 2011, 3,
388-392.
Identification of a bioactive 51-membered macrolide complex by activation of a silent polyketide synthase in
Streptomyces ambofaciens. L. Laureti, L. Song, S. Huang, C. Corre, P. Leblond, G.L. Challis and B. Aigle. Proc. Natl. Acad.
Sci. USA, 2011, 108, 6258-6263.
Further Information http://www2.warwick.ac.uk/fac/sci/chemistry/research/chemicalbiology/challis/
+44 (0) 2476 574024
Dr. Adrian Chaplin
BSc(Hons, Massey University, New Zealand),
PhD(EPFL, Switzerland), MRSC
Royal Society University Research Fellow
Research Summary Chemistry of late transition metal complexes, particularly in connection with their use in small molecule
activation and catalysis. This research encompasses elucidating the fundamental structure and reactivity
of transition metal complexes, mechanistic investigations and subsequent catalyst development.
Research Area Homogeneous transition metal catalysed transformations enable the large-scale production of commodity
and fine-chemicals that help sustain our current way of life (e.g. plastics and pharmaceuticals). Their
application also plays an import role in addressing the need for more energy efficient and environmentally
friendly industrial practices. In order to further the development of transition metal catalysis, a greater
fundamental understanding of the metal-based intermediates involved in these processes is needed. This is
the underlying theme of our research. In particular, we are interested in supramolecular approaches,
involving the use of large macrocyclic ligands, to interrogating and enhancing transition metal catalysis
and small molecule activation.
Key areas of interest:
The stabilisation and isolation of transition metal complexes with a low coordination number.
Studying unstable organometallic species.
The transition metal mediated activation and functionalisation of alkanes.
Homogeneous transition metal catalysis, generally.
Examples of isolated complexes displaying C-H, C-C and B-H bond activation.
Selected Publications Intermolecular hydroacylation: High Activity Rhodium Catalysts Containing Small Bite Angle
Diphosphine Ligands. A. B. Chaplin, J. F. Hooper, A. S. Weller and M. C. Willis, J. Am. Chem. Soc. 2012,
134, 4885 – 4897.
C–C Activation In the Solid-State in an Organometallic σ-Complex. A. B. Chaplin, J. C. Green and A. S.
Weller, J. Am. Chem. Soc. 2011, 133, 13162 – 13168.
Isolation of a low-coordinate rhodium phosphine complex formed by C-C bond activation of
biphenylene. A. B. Chaplin,* R. Tonner and A. S. Weller. Organometallics 2010, 29, 2710 – 2714.
B–H Activation at a Rhodium(I) Center: Isolation of a Bimetallic Complex Relevant to the Transition-
Metal-Catalyzed Dehydrocoupling of Amine–Boranes. A. B. Chaplin and A. S. Weller. Angew. Chem.
Int. Ed. 2010, 49, 581 – 584.
Further Information
http://go.warwick.ac.uk/chaplingroup
+44 (0) 24761 51765
Dr. Andrew J. Clark
BSc, PhD (London)
Associate Professor of Organic Chemistry
Research Summary Free radical chemistry in organic synthesis. Development of atom transfer radical cyclisations, radical-polar crossover
reactions and cascade processes in natural product synthesis. Chemical biology, phage display and plant biochemistry.
Sustainable materials, green chemistry, biomaterials and bioenergy. Use of plant oils to manufacture polyurethanes,
epoxy resins and phenolic polymer composites, chemistry of cellulose, hemicellulose and lignin.
Research Our recent research covers these main areas of synthetic chemistry: The development of new methodology and application to natural product synthesis using free radicals (including
chemistry of enamides and ynamides).
The development of renewable resources as feedstocks for the chemical and polymer industries (including
processing of waste products to valued added materials).
The application of chemical genetics tools to help in determining drug/receptor interactions
Selected Publications Bond Rotation Dynamics of N-cycloalkenyl-N-benzyl
alpha-haloacetamide derivatives, D.B. Guthrie, K.
Damodaran, D.P. Curran, P. Wilson, A.J. Clark, J. Org.
Chem.,2009, 74, 426
Degradation studies of polyurethanes based on
vegetable oils. Part 2. Thermal degradation and
materials properties, A.Z. Mohd Rus, T.J. Kemp, A.J. Clark,
Progress in Reaction Kinetics, 2009, 34, 1-41.
Copper(I) mediated tandem 1,4-aryl migration /
oxidiative 5-exo amidyl radical cyclisation of
bromosulfonamides, A. J. Clark, D. R. Fullaway, N.P
Murphy, H. Parekh, Synlett, 2010, 610.
A design of experiments (DoE) approach to material
properties optimisation of electrospun nanofibres. S. R.
Coles, D. K. Jacobs, G. Barker, A. J. Clark, K. Kirwan, J.
App. Pol. Sci., 2010, 117, 2251-2257.
Our Research interests span many
areas... Synthetic methodology and Natural Products
Atom Transfer Radical Cyclisation Reactions
Synthetic Methodology using Radicals
Synthetic Methodology using Hydroxamic acids
Synthetic Methodology using Zirconium
Materials and Green Chemistry
Materials from Renewable Resources
Dendrimers
Atom Transfer Polymerisation
Adaptive Processing of Natural Feedstocks (awaiting
IP agreement before releasing information)
Evolvable Process Design (awaiting IP agreement
before releasing information)
Wealth out of Waste (awaiting IP agreement before
releasing information)
Electrospinning
Atom Transfer Radical Cyclisation Transition metal catalysed atom transfer radical cyclisation (ATRC) and polymerisation (ATRP) reactions have been
extensively studied over the last few years. The driving force for this research has been the desire to find non-reductive
catalytic alternatives to organotin hydrides in mediating radical cyclisation reactions in organic synthesis, and the need to
prepare living polymers with a high degree of control for novel materials applications. We have introduced a range of
new ligands for these processes (see Fig. 1).
Further Information http://www2.warwick.ac.uk/fac/sci/chemistry/research/syntheticchemistry/clark/
+44 (0) 2476 523242
In collaboration with the Warwick Manufacturing Group and WarwickHRI we prepared materials from vegetable
oils that were used in plastics found on the eco-car. The eco-car has appeared at the Eden Project, the Science
Museum in Kensington, the Top Gear website and will soon be an exhibit at the Coventry Motor Museum.
Recently, we prepared the fuel for the F3 World First Racing car. We recently were awarded two
grants to continue work in the area of renewables. Adaptive Processing of Natural Feed stocks:
EPSRC EP/F015321/1 (£475,878). Wealth out of Waste: Warwick Innovative Manufacturing
Research Centre (£324,000). We are working closely with Boots, Croda, Akzo Nobel and CI-KTN to
exploit this research.
Dr Christophe Corre MSc (Nice), PhD (Exeter)
Royal Society University Research Fellow
and Assistant Professor (Dept of Chemistry and School of Life Sciences)
Research Summary Bacterial signalling and antibiotic discovery. Our research aims at understanding the details of the regulation of antibiotic production in
actinomycete bacteria. More than 70% of clinically-approved antibiotics originate from these bacteria which can be genetically
engineered and exploited for the discovery of novel antibiotics.
Research Interests Over the last 25 years, the discovery of novel antibiotics has declined
dramatically and “Superbugs” (multidrug-resistant bacterial strains) have
been proliferating rapidly.[1] With the antibiotic pipeline running dry, and
with the pharmaceutical industries reluctance to invest in anti-infective
discovery, novel strategies urgently need to be developed and applied to
drug discovery.
Since the discovery of penicillin in 1928, the main source of antibiotics has
been micro-organisms. More than 70% of commercially available
antibiotics are produced by Streptomyces bacteria.[2] Following the
sequencing of the entire genome of Streptomyces coelicolor A3(2), which
is widely accepted as the model actinomycete, an unexpectedly large
number of antibiotic-like gene clusters were found to be encoded within
Streptomyces genomes.[3] Many of these so called cryptic gene clusters
(cryptic because their products are not known) were predicted to encode
for the biosynthesis of novel bioactive natural products. Such genome
mining has resulted in the development of new strategies for isolating and
characterising the metabolic products of these previously unknown gene
clusters.[4]
Under laboratory culture conditions, these cryptic biosynthetic gene
clusters are often not expressed. Consequently, new approaches are
needed to access this untapped biosynthetic potential. The production of
several Streptomyces secondary metabolites is triggered by gamma-
butyrolactone (GBL) inducer molecules, the most characterised of which is
A-factor (Fig. 1) made by Streptomyces griseus.[5] In the model
streptomycete S. coelicolor A3(2), GBLs (S. coelicolor butyrolactones or
SCBs, Fig. 1) directly regulate the production of a polyketide antibiotic of
unknown structure.[6]
Through a genome mining approach, we have recently discovered a
novel structural class of inducer molecules (2-alkyl-4-hydroxymethylfuran-3-
carboxylic acids or AHFCAs, exemplified by MMF1, Fig. 1) made by S.
coelicolor A3(2).[7] MMF1 specifically induces the production of
methylenomycin A, one of the several antibiotics known to be made by
this bacterium. Comparative genomics and a literature survey have
shown the likely prevalence of AHFCAs in other bacteria.
Selected Publications 1. In search of the missing ligands for TetR family regulators. C. Corre. Chem. Biol. 2013, 20, 140-142.
2. Waking up Streptomyces secondary metabolism by constitutive expression of activators or genetic disruption of repressors. B. Aigle and
C. Corre. Methods in Enzymol. 2012, 517, 343-366.
3. Identification of a bioactive 51-membered macrolide complex by activation of a silent polyketide synthase in Streptomyces
ambofaciens. L. Laureti, L. Song, S. Huang, C. Corre, P. Leblond, G.L. Challis and B. Aigle. Proc. Natl. Acad. Sci. USA, 2011, 108, 6258-6263.
4. A butenolide intermediate in methylenomycin furan biosynthesis is implied by incorporation of stereospecifically 13C-labelled glycerols.
C. Corre, S.W. Haynes, N. Malet, L. Song, and G.L. Challis. Chem. Commun., 2010, 46, 4079-4081.
5. 2-Alkyl-4-hydroxymethylfuran-3-carboxylic acids, antibiotic production inducers discovered by Streptomyces coelicolor genome mining.
C. Corre, L. Song, S. O'Rourke, K.F. Chater, G.L. Challis. Proc. Nat. Acad. Sci. USA. 2008, 105, 17510-17515.
Further Information
http://warwick.ac.uk/christophecorre
+ 44 (0) 2476 150 170
MMF1 is thought to interact with, and change the
characteristics of, the DNA-binding proteins MmyR and
MmfR. These two paralogous proteins have been
shown to act as transcriptional repressors of the
methylenomycin biosynthetic genes by binding to
specific DNA sequences (AHFCA Responsive Elements
or AREs).[8]
References: [1] Infectious Diseases Society of America,
2013, “Bad Bugs, No Drugs“; [2] D.A. Hopwood,
"Streptomyces in Nature and Medecine: The Antibiotic
Makers" 2007, New York, Oxford University Press; [3] S.D.
Bentley, et al. Nature 2002, 417, 141; [4] C. Corre and
G.L. Challis ChemBiol 2007, 14, 7; [5] M.J. Bibb Curr
Opin Microbiol 2005, 8, 208; [6] K. Pawlik Arch Microbiol
2007, 187, 87; [7] C. Corre, et al. Proc Natl Acad Sci
USA 2008, 105, 17510; [8] S. O’Rourke, et al. Mol
Microbiol 2009, 71, 763
Illustration of a new structural class of microbial
hormones (AHFCAs) that induce antibiotic production
in Streptomyces coelicolor A3(2),
single adsorbed dipeptide self-assembled chains
Dr. Giovanni Costantini Laurea in Physics and Ph.D. in Physics, University of Genova, Italy
Associate Professor of Physical Chemistry
Research Summary Development of novel and efficient approaches for combining molecular building blocks into desired
functional architectures at surfaces and exploration of their fundamental interactions and properties. We
employ a range of deposition methods (from organic molecular beam deposition to electrospray soft
landing) and state of the art characterisation techniques including scanning probe microscopy and
electronic spectroscopy. Main research topics: metal-organic coordination structures; chiral recognition;
biomolecule-surface interaction; growth and electronic properties of electroluminescent organic material.
Research Our research is focussed on the spontaneous organisation of molecular
building blocks into nanostructures having novel electronic, optical,
magnetic and catalytic properties.
A key issue in nanotechnology is the development of conceptually
simple construction techniques for the mass fabrication of nanoscale
structures reaching down to the atomic scale. At this level conventional
top-down fabrication paradigms become unusable. The natural
alternative is self-organized growth, where nanoscale arrangements
are built from their atomic and molecular constituents by processes
intrinsically providing structural organization.
In particular, supramolecular self-assembly is a very attractive strategy
to achieve this goal both for its efficiency as well as for the high
structural quality that can be obtained.
Selected Publications Varying molecular interactions by coverage in supramolecular surface chemistry
Y. Wang, S. Fabris, T.W. White, F. Pagliuca, P. Moras, M. Papagno, D. Topwal, P. Sheverdyaeva, C. Carbone, M.
Lingenfelder, T. Classen, K. Kern, and G. Costantini, Chem. Commun. 2012, 48, 534.
Crystalline Inverted Membranes Grown on Surfaces by Electrospray Ion Beam Deposition in Vacuum
S. Rauschenbach, G. Rinke, N. Malinowski, R.T. Weitz, R. Dinnebier, N. Thontasen, Z. Deng, T. Lutz, P. Martins de Almeida
Rollo, G. Costantini, L. Harnau, and K. Kern, Adv. Mat. 2012, 24, 2761.
Tertiary Chiral Domains Assembled by Achiral Metal-Organic Complexes on Cu(110)
Y. Wang, S. Fabris, G. Costantini, and K. Kern, J. Phys. Chem. C 2010, 114, 13020.
Electrospray Ion Beam Deposition: Soft-Landing and Fragmentation of Functional Molecules at Solid
S. Rauschenbach, R. Vogelgesang, N. Malinowski, J.W. Gerlach, M. Benyoucef, G. Costantini, Z. Deng, N. Thontasen, and
K. Kern, ACSNano 2009, 3, 2901.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/physicalchemistry/costantini/
+44 (0)2476 524934
1D metal-organic coordination chains
Many of the devised application of these new
nanomaterials involve the presence of a substrate for
their accessibility and their connection with the
macroscopic world. As a consequence, most of our
research is centred on building and characterising
supramolecular structures at surfaces.
#
Dr Gemma-Louise Davies PhD (Trinity College Dublin), BA Hons, Dip Stat, MRSC
IAS Global Research Fellow
Research Summary The unique physical characteristics of nanomaterials promote their application in a wide range
of fields. Our research focuses on the preparation of nanomaterials and nanocomposites as all-
in-one medical diagnostic and therapeutic devices: ‘theranostics’. This highly interdisciplinary
research ranges from inorganic particle preparation and organic synthesis to analytical and life
sciences. The research group collaborates with Polymer scientists, Engineers as well as the
Institute of Pharmaceutical Sciences, Monash University.
Research Interests The overall aim of our research is to use nanotechnology to diagnose and treat emerging
diseases through the design and development of nanomaterials as multi-purpose Magnetic
Resonance Imaging (MRI) diagnosis and targeted stimuli-responsive therapeutic delivery
vehicles. Chemistry, physical analysis techniques and biological approaches are used to provide
a complete understanding of these materials towards their realistic application as new
biomedical tools.
Selected Publications
Environmentally Responsive MRI Contrast Agents
G.-L. Davies, I. Kramberger, J.J. Davis, Chemical Communications, 2013, 49 (84), 9704.
Location-tuned Relaxivity in Gd-doped Mesoporous Silica Nanoparticles
J.J. Davis, W.-Y. Huang, G.-L. Davies, Journal of Materials Chemistry, 2012, 22, 22848.
Preparation of Multifunctional Nanoparticles and Their Assemblies
S. McCarthy, G.-L. Davies, Y.K. Gun’ko, Nature Protocols, 2012, 7, 1677.
Towards White Luminophores: Developing Luminescent Silica on the Nanoscale
G.-L. Davies, J.E. McCarthy, A. Rakovich, Y.K. Gun’ko, Journal of Materials Chemistry, 2012, 22, 7358.
NMR Relaxation of Water in Nanostructures: Analysis of Ferromagnetic Cobalt-Ferrite Polyelectrolyte
Nanocomposites
G.-L. Davies, S.A. Corr, C.J. Meledandri, L. Briode, D.F. Brougham, Y.K. Gun’ko, ChemPhysChem, 2011, 12
(4), 772.
Further Information
http://www2.warwick.ac.uk/daviesgroup
+44 (0) 2476 151828
Key areas of ongoing research:
Development of
functional/responsive
nanoparticulate MRI contrast
agents
Design of site-specific targeted
drug delivery vehicles
Engineering novel approaches to
multifunctional nanoconstructs
Investigation of nanocomposite
interactions with human cell lines
(in vitro) and biological
environments (in vivo)
a)
b)
c)
Prof. Thomas P. Davis BSc (Hons), PhD (Salford)
Monash – Warwick Professor of Polymer Nanotechnology
Research Summary Due to their well-defined structure and morphology inorganic nanoparticles passively target diseased cells,
in particular cancer cells, through the enhanced permeation and retention (EPR) effect. However,
problems can arise with naked particles due to toxicity and rapid renal clearance. Thus, we are interested
in exploiting synthetic polymers with predefined architecture and functionality for the development of
nanomedical materials. These include soft unimolecular nanoparticles derived from star and
hyperbranched polymers, harder core-shell nanoparticles with functional inorganic cores and hybrid
biomolecule-polymer conjugates, all designed with active targeting, delivery, diagnosis and real-time
imagining applications in mind.
Research Statement As a Monash – Warwick Professor, I spend 80% of my time
at Monash Institute of Pharmaceutical Sciences (MIPS)
and 20% at Warwick. I am the director of a large national
research centre for nano-bio science based at Monash
Univeristy with five additional nodes spread around
Australia and eight international partners.
My research at Warwick is directed by Dr Paul Wilson
(bottom right). Collectively our interests include;
Synthesis of (multi)functional polymer scaffolds
(Fig a)
Fe3O4 and Gd3+ based functional polymeric
nanoparticles as MRI constrast agents (CA)
Combining polymer-drug conjugates with
imagining agents for real-time monitoring of
therapeutic delivery, so-called theranostics
Real-time cell tracking and investigation of cell-
nanoparticle interactions e.g. receptor binding
(Fig b) and internalisation
Novel routes to protein/peptide-polymer
conjugation (Fig c)
Selected Recent Publications Nanoparticles Based on Star Polymers as Theranostic Vectors: Endosomal-Triggered Drug Release Combined with MRI
Sensitivity Y. Li, H. Duong, S. Laurent, A. MacMillan, R. M. Whan, L. v. Elst, R. N. Muller, J. Hu, A. B. Lowe, C. Boyer, T. P. Davis
Adv. Healthcare Mater., 2014, DOI: 10.1002/adhm.201400164
Biomimetic Polymers Responsive to a Biological Signaling Molecule: Nitric Oxide Triggered Reversible Self-assembly of
Single Macromolecular Chains into Nanoparticles J. Hu, M. R. Whittaker, H. Duong, Y. Li, C. Boyer, T. P. Davis Angew.
Chem. Int. Ed., 2014, 50, 7779-7784.
The precise molecular location of gadolinium atoms has a significant influence on the efficacy of nanoparticulate MRI
positive contrast agents Y. Li, S. Laurent, L. Esser, L. v. Elst, R. N Muller, A. B. Lowe, C. Boyer, T. P. Davis Polym. Chem. 2014,
5, 2592-2601.
Magnetic Nanoparticles with Diblock Glycopolymer Shells give Lectin Concentration-Dependent MRI Signals and
Selective Cell Uptake J, Basuki, L. Esser, H. Duong, Q. Zhang, P. Wilson, M. R. Whittaker, D. M. Haddleton, C. Boyer, T.
P. Davis Chem. Sci., 2014, 5, 715-726.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/davis/davisgroup/
[email protected] (primary)
Also [email protected] +44 (0) 2476 522263
Research Development and application of computational methods to systems containing transition metal centres Density functional theory (DFT) is often the method of choice for quantum chemical treatments
of transition metal (TM) systems and it has revolutionised computational transition metal
chemistry. However, all quantum approaches, including DFT, are slow. Consequently, we are
also developing a unique molecular mechanics (MM) scheme which extends conventional
MM by adding a d-electron energy term derived from generalised Ligand Field Theory
Ligand Field Molecular Mechanics (LFMM) is orders of magnitude more efficient than DFT yet
can be just as accurate. It is implemented in the Molecular Operating Environment (MOE)
developed by Chemical Computing Group, Montreal. MOE is an incredibly powerful
development and deployment tool and we have used it to model systems as diverse as Jahn-
Teller distorted CuII complexes through to platinum(II) species bound to double-stranded DNA
(See Figure).
We are constantly extending and enhancing the method both with respect to its basic
functionality - e.g. approximate transition state searching, ligand field molecular dynamics,
automatic machine-learning parameter optimisation - and with respect to wider ranges of
mono- and multi-metal TM systems.
Current research is focussing particularly on spin crossover (SCO). Many TM centres can support
multiple spin states which, under favourable circumstances, can be changed via an external
perturbation like heat or pressure. This makes them potentially attractive as molecular switches
for display and memory devices. In order to design new SCO materials, we need to know the
energies of both spin states hence the absolute need for computation. SCO is the perfect
problem for LFMM and we are presently exploring all kinds of systems for hitherto unexpected
SCO behaviour.
Research Summary Design and implementation of new computer modelling methods for molecular transition metal systems including
machine-learning parameterisation tools; Code development for conformational searching and dynamics, transition
state searching, Jahn-Teller distortions, and spin-state effects such as thermal spin crossover (SCO) and light-induced
excited spin state trapping (LIESST). Applications in co-ordination, organometallic and bioinorganic chemistry with
special emphasis on Cu(II), Fe(II), Pt(II) and Ru(II) in simple complexes, anti-cancer agents and metalloenzymes.
Selected Publications A multi-objective approach to force field optimization: structures and spin state energetics of d6 Fe(II) complexes.
C. M. Handley and R. J. Deeth, J. Chem. Theory. Comput., 2012, 8, 194-202.
A combined theoretical and computational study of interstrand DNA guanine-guanine cross-linking by trans-
[Pt(pyridine)2] derived from the photoactivated prodrug trans,trans,trans-[Pt(N3)2(OH)2(pyridine)2]
H.-C. Tai, R. Brodbeck, J. Kasparkova, N. J. Farrer, V. Brabec, P. J. Sadler and R. J. Deeth, Inorg. Chem., 2012, 51, 6830–
6841.
Extending ligand field molecular mechanics to modelling organometallic -bonded systems: applications to ruthenium-
arenes
R. Brodbeck and R. J. Deeth, Dalton Trans., 2011, 40, 11147-11155.
An In Silico Design Tool for Fe(II) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes.
R. J. Deeth, A. E. Anastasi and M. J. Wilcockson, J. Am. Chem. Soc., 2010, 132, 6876.
Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations.
R. J. Deeth and C. Diedrich, J. Biol. Inorg. Chem., 2010, 15, 117.
Molecular Modelling for Transition Metal Complexes: Dealing with d-Electron Effects.
R. J. Deeth, A. Anastasi, C. Diedrich, K. Randell, Coord. Chem. Rev. 2009, 253, 795-816.
Further Information
http:go.warwick.ac.uk/iccg
+44 (0) 2476 523187
Prof. Rob Deeth
BSc(Tas), BSc(Hons, Tas), PhD(Cantab), CChem, MRSC
Professor of Computational Chemistry
Dr. Ann M. Dixon
Associate Professor of Biological Chemistry
Research Summary Developing methods for describing the assembly, interactions and three-dimensional structures of
membrane proteins using biophysical and computational techniques, including NMR spectroscopy.
Of particular interest are membrane proteins associated with virally-induced cancers, which have
demonstrated membrane protein-mediated mechanisms of cellular transformation.
Membrane Protein Structure, Assembly and
Folding Group Membrane proteins comprise over a third of the
human genome, and a significant fraction of other
known genomes. Helical membrane proteins in
particular are emerging as the principal drug targets
for a wide variety of diseases.
Despite their obvious importance, very little structural
information has been obtained on this class of
proteins. This is chiefly due to difficulties in the
production and purification of membrane proteins,
and the requirement of lipids or detergents to solubilize
these proteins.
However, our growing understanding of detergents
and lipids and the development of new formulations to
solubilize membrane proteins has moved the field
forward significantly.
Selected Publications
1. King, G. and Dixon, A.M., Evidence for Role of Transmembrane Helix-Helix Interactions in the Assembly
of the Class II Major Histocompatibility Complex, Molecular BioSystems, 2010, 6, p. 1650-1661.
2. King, G., Oates, J., Patel, D., van den Berg, H.A., Dixon, AM., Towards a structural understanding of the
smallest known oncoprotein: Investigation of the bovine papillomavirus E5 protein using solution-state
NMR, Biochimica et Biophysica Acta - Biomembranes, 2011, 1808, p. 1493-1501.
3. Jenei, Z.A., Warren, G.Z., Hasan, M., Zammit, V.A., Dixon, A.M., Packing of transmembrane domain 2 of
carnitine palmitoyltransferase-1A affects oligomerization and malonyl-CoA sensitivity of the
mitochondrial outer membrane protein, FASEB J., 2011, 25, p. 4522-30.
4. Beevers, A.J., Nash, A., Salazar-Cancino, M., Scott, D.J., Notman, R., Dixon, A.M., Effects of the
Oncogenic V664E Mutation on Membrane Insertion, Structure, and Sequence-Dependent Interactions
of the Neu Transmembrane Domain in Micelles and Model Membranes: An Integrated Biophysical
and Simulation Study, Biochemistry, 2012, 51, p. 2558-2568.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/chemicalbiology/dixon
+4 (0) 2476 150037
Dr. Andrew Dove
MChem (York), PhD (Imperial) Associate Professor of Chemistry
Research Summary The Dove group is focussed on challenges in polymer and materials science with two specific goals: (i) the
synthesis of materials from sustainable resources and (ii) the development of degradable biomaterials for
application in tissue engineering and regenerative medicine. To achieve these interdisciplinary goals the
group actively collaborate with engineers, biologists and medics.
Degradable Biomaterials and Sustainable Polymers
The development of novel degradable biomaterials is largely
restricted by the paucity of well-defined functional degradable
polymers. One focus of our research is the synthesis of new materials
that are able to be specifically tailored to a range of applications. In
the course of our work many of our starting materials can be derived
from sustainable resources such as CO2, sugars and amino acids. To
this end, we are interested in designing and synthesizing novel
poly(ester)s and poly(carbonate)s as well as polymers with more
diverse backbones including poly(phosphoester)s and poly(ortho
ester)s. In turn, this work leads us to investigate the development of
novel catalyst systems as well as applying metal-free ‘click’
chemistries.
We are also excited to study the application of these materials and
actively collaborate with researchers across a range of disciplines in
academia and industry. Our research is focussed on understanding
and controlling the properties of our materials on all length scales
from their macroscopic mechanical and biological properties to the
3-dimensional control of structure at the micron level as well as the
controlled nanoscale assembly to provide novel materials, hydrogels,
scaffolds and nanoparticles for tissue engineering, regenerative
medicine and drug/gene delivery applications.
Selected Publications Degradable Graft Copolymers by Ring-Opening and Reversible Addition-Fragmentation Chain Transfer
Polymerization. Williams, R. J.; O'Reilly, R. K.; Dove, A. P. Polym. Chem., 2012, 3, 2156 - 2164.
Cylindrical Micelles of Controlled Length from the Crystallization-Driven Self-Assembly of Poly(lactide)-
Containing Block Copolymers Petzetakis, N. Dove, A. P; O'Reilly, R. K. Chem. Sci., 2011, 2, 955 - 960.
Organocatalytic Synthesis and Postpolymerization Functionalization of Allyl-Functional Poly(carbonate)s
Tempelaar, S.; Mespouille, L.; Dubois, Ph.; Dove, A.P. Macromolecules, 2011, 44, 2084 – 2091.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/materialschemistry/dove/
+44 (0) 2476 524107
Research Interests Polymerisation catalysis
Synthesis of functional degradable polymers from sustainable resources
Self-assembly and ordering of degradable polymers
Development of novel degradable biomaterials
Dr. David Fox
B.A. D.Phil.
Lecturer and EPSRC Advanced Research Fellow
Research Interests
1) Medicinal chemistry - drug discovery, such as clinical candidate FX125L for inflammatory diseases such
as for asthma and related conditions, and the development of mechanistic probes for the discovery of
new biological mechanisms.
2) Reaction mechanism of asymmetric and catalytic processes using kinetics and DFT modelling -
organolithium reactions, transition metal catalysed reactions and organocatalysis.
Organic Synthesis: Mechanism and Applications We are interested in synthetic and mechanistic organic chemistry. Our research covers a range of subjects,
generally in these areas:
- Synthetic drug discovery, the development of mechanistic probes for the discovery of new biological
mechanisms and natural product synthesis. One of our anti-inflammatory drug candidates, FX125L, is in
phase 2 clinical trials, and shows great potential as a treatment for inflammatory diseases.
- Mechanistic investigation and optimisation of asymmetric and catalytic reactions and DFT modelling -
organolithium reactions, transition metal catalysed reactions and organo- catalysis.
Selected Publications Highly potent, orally-available anti-inflammatory broad-spectrum chemokine inhibitors. D.J. Fox, J.
Reckless, H. Lingard, S. Warren and D.J. Grainger, ’ J. Med. Chem. 2009, 52, 3591–3595.
The lithiation and acyl transfer reactions of phosphine oxides, sulfides and boranes in the synthesis of
cyclopropanes. C. Clarke, D.J. Fox, D. Sejer Pedersen and S. Warren Org. Biomol. Chem. 2009, 7, 1329 -
1336.
An Investigation into the Tether Length and Substitution Pattern of Arene-Substituted Complexes for
Asymmetric Transfer Hydrogenation of Ketones. F.K. Cheung, C. Lin, F. Minissi, A. Lorente, M.A. Graham,
D.J. Fox and M. Wills, Org. Lett., 2007, 9, 4659-4662.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/syntheticchemistry/fox/
+44 (0) 2476 524331
Fox Group Research Medicinal Chemistry - the synthesis of anti-inflammatory drugs, new peptide mimetics and the other
interesting biologically active small molecules and peptides .
Asymmetric Catalysis Kinetics and Mechanism - new methods for analysing and optimising catalytic and
asymmetric reaction systems
Computational Organometallic Chemistry - stereoselective organolithium reaction, organotransition-metal
catalysis and organocatalysis
Dr. Matthew I. Gibson
MChem (Hons), Ph.D (Dunelm), MRSC, Science City Fellow
Research Summary The Gibson Group focussed on the design of membrane-interacting macromolecules and nanoparticles with an aim to
both apply these to real world applications and to gain a fundamental understanding of the processes. This includes
improving cryopreservation of human tissue, polymers for targeted delivery of therapeutics, ‘smart’ materials capable of
responding to their environment and diagnostic tools for pathogen identification. All work is highly interdisciplinary,
across organic and polymer chemistries along with biochemistry/medicine.
Research Examples All our research is inspired by biological systems which we aim to mimic through the use of synthetic macromolecules,
nanoparticles, proteins and synergistic combinations of all three. The overriding motivation is to apply these to healthcare
challenges
Selected Publications Phillips, D.J., Gibson, M. I. Degradable Thermoresponsive Polymers which Display Redox-Responsive LCST
Behaviour.,Chemical Communications, 2012,48 1054 - 1056.
Ieong, N.S., Bebis, K., Daniel, L. E., O'Reilly, R.K., Gibson, M. I., The critical importance of size on thermoresponsive
nanoparticle transition temperatures: gold and micelle-based polymer nanoparticles, Chemical Communications, 2011,
47, 11627 - 11629.
Richards, S-J., Jones, MW, Hunaban, M., Haddleton, DM., Gibson, M.I. Probing Bacterial Toxin Inhibition with Synthetic
Glycopolymers using Tandem Post-Polymerization Modification: Role of Linker and Carbohydrate Density Richards,
Angewandte Chemie International Edition., 2012,51 7812
High Affinity Glycopolymer Binding to Human DC-SIGN and Disruption of DC-SIGN Interactions with HIV Envelope
Glycoprotein Becer, C. R., Gibson, M. I., Ilyas, R., Geng, J., Wallis, R., Mitchel, D. A., Haddleton, D. M., Journal of the
American Chemical Society, 2010, 132, 15130-15132
Further Information
http://www2.warwick.ac.uk/go/gibsongroup
[email protected] Office C116
+44 (0 2476 524803
Cryopreservation. Inspired the by antifreeze glycoproteins
(AFGPs) found in polar fish species, we are developing
novel materials which can reproduce their properties, and
using these for the cryostorage of organs for transplant.
Inhibiting bacterial and viral infection. We are addressing
the rise of antibiotic resistance through understanding
how pathogens interact with their hosts. In particular, we
focus on carbohydrate (sugar) mediated processes. We
are currently working on novel inhibitors of cholera
pathogenticity, biosensors for bacterial infection and
more fundamental studies.
Smart materials. We design materials which can respond
to their external environment, to then undergo a
secondary response. In particular, we aim to trigger
selective cellular uptake for the delivery of biologics
(drugs, markers etc..).
Nanoparticles and cells. The application of nanoparticles
is rapidly increasing, but there is still al knowledge gap to
understand how nanoparticles interact with cells. We
have developed new chemistries to obtain nanoparticles
and to measure their cellular interactions.
Cryopreservation with AFGP Mimics
Biochemical/Thermo Responsive MaterialsGlycobiology/Glycomics with Materials
Nanoparticle/Cell Interactions
T < LCST T > LCST
Hydrophilic Lipophilic
mM GSH
μM GSH‘RAFTed’ Poly(disulfide)
12, 35, or 65nm
Fundamental synthetic macromolecular chemistry.
All our applications are underpinned by high-quality
organic and synthetic chemistry. We have recently
developed new methods to obtain biodegradable
polymers and hybrid nanoparticles for example.
Dr. Scott Habershon MNatSc (Birmingham), PhD (Birmingham)
Assistant Professor of Theoretical Chemistry
Research Summary We are interested in developing and applying new computer simulation methods for calculating
quantum dynamic and thermodynamic properties in complex condensed-phase systems. A
particular interest is the role of zero-point energy conservation, tunnelling and coherence in the
dynamics of biologically- and technologically-important chemical systems such as
photosynthetic centres, enzyme catalysis and hydrogen storage materials.
Research Development of path-integral-based simulation
methods for calculating quantum-mechanical free
energy values and quantum time-correlation
functions.
Computationally-efficient methods for solving the
time-dependent Schrödinger equation for many-
particle systems.
Simplifying quantum dynamics calculations by
developing optimal representations of the potential
energy surface.
Understanding quantum effects in liquid water, ice
phases, solvated ion systems and hydrogen-storage
materials.
Quantum simulations of biological processes,
including photosynthesis and enzyme catalysis.
Selected Publications S. Habershon, Trajectory-guided configuration interaction simulations of multidimensional
quantum dynamics, J. Chem. Phys., 136, 054109 (2012)
S. Habershon, Linear dependence and energy conservation in Gaussian wavepacket basis sets,
J. Chem. Phys., 136, 014109 (2012)
S. Habershon and D. E. Manolopoulos, Thermodynamic integration from classical to quantum
mechanics, J. Chem. Phys., 135, 224111 (2011)
S. Habershon, T. E. Markland, D. E. Manolopoulos, Competing quantum effects in the dynamics
of a flexible water model, J. Chem. Phys., 131, 024501 (2009)
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/habershon
+44 (0) TBC
Prof. David Haddleton
BSc, DPhil York
Professor of Chemistry
Research Summary New methods of polymer synthesis and catalysis. Specific interests include controlled polymerisation of acrylics
and esters by organometallic initiators and catalysts, e.g. atom transfer living polymerisation, catalytic chain
transfer polymerisation. Mechanisms of polymerisation and utilisation of this knowledge to design catalysts and
organic polymers for specific commercial applications. Environmentally friendly polymerisation and use of
biomimetic chemistry in this area.
About the Polymer Group The central theme of our research is controlled polymerisation to give macromolecules of designed, desired and
targeted structure. Work is directed to the synthesis of polymers one monomer at a time in an attempt to
approach the degree of sophistication exhibited by natural polymers. An overriding aspect of all of our work is the
desire to use environmentally friendly processes which are viable on the commercial scale.
Work is carried out to use existing polymerisation methodology to build polymers of specific geometry whilst
attempting to understand the mechanisms of polymerisation. We currently have projects to synthesise block
copolymers, star copolymers and dendrimers. We firmly believe that in order to fully utilise a polymerisation system
we must fully understand the chemistry. This leads to our work being a hybrid between organometallic catalysis
and traditional polymer synthesis.
We are also very interested in extending the scope of living polymerisation to monomers which fall outside the
traditional areas of anionic and cationic polymerisation, namely a range of functional monomers and monomers
with no electron withdrawing or donating substituent attached to the polymerisable double bond.
Characterisation is by state-of-the-art methodology including MALDI-TOF-MS and LALLS GPC as well as extensive
use of conventional GPC.
Selected Publications Phosphine-mediated one-pot thiol-ene "click'' approach to polymer-protein conjugates
M. W. Jones, G. Mantovani, S. M. Ryan, X. X. Wang, D. J. Brayden, D. M. Haddleton, Chemical Communications
2009, 35, 5272-5274
Glycopolymers via catalytic chain transfer polymerisation (CCTP), Huisgens cycloaddition and thiol-ene double
click reactions, L. Nurmi, J. Lindqvist, R. Randev, J. Syrett and D. M. Haddleton, Chemical Communications 2009,
19, 2727-2729
Advances in PEGylation of important biotech molecules: delivery aspects, S. M. Ryan, G. Mantovani, X. X. Wang,
Haddleton, D. M. And D. J. Brayden, Expert Opinion on Drug Delivery, 2008, 5, 371-383
Polymerization of Methyl Acrylate Mediated by Copper(0)/Me-6-TREN in Hydrophobic Media Enhanced by
Phenols; Single Electron Transfer-Living Radical Polymerization, P. M. Wright, G. Mantovani, D. M. Haddleton,
Journal of Polymer Science Part A- Polymer Chemistry, 2008, 46, 7376-7385
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/materialschemistry/haddleton/
+44 (0) 2476 523256
Dr. Ross Hatton MSci, PhD (Nottingham)
Assistant Professor of Chemistry
Royal Academy of Engineering/EPSRC Research Fellow
Research Summary The development of nanostructured electrodes and light harvesting organic semiconductors for utility in
organic solar cells. The primary aim is to increase the efficiency with which these thin film devices convert
sunlight into electricity whilst retaining the cost advantage afforded by the use of organic semiconductors.
Selected Publications
An Electrode Design Rule for Organic Photovoltaics Elucidated using Molecular Nanolayers
R. M. Cook, L-J. Pegg, S. L. Kinnear, O. S. Hutter, R. J. H. Morris, R. A. Hatton*, Adv. Energy Mater., 1(3) (2011)
440.
Ultra-thin Transparent Au Electrodes for Organic Photovoltaics fabricated using a Mixed Mono-Molecular
Nucleation Layer’’ H. M. Stec, R. Williams, T. S. Jones and R. A. Hatton*,
Adv. Func. Mater. 21(9) (2011) 1709.
Halogenated Boron Subphthalocyanines as Light Harvesting Electron Acceptors in Organic Photovoltaics,
Paul Sullivan, Amelie Duraud, lan Hancox, Nicola Beaumont, Giorgio Mirri, James H.R. Tucker, Ross A.
Hatton*, Michael Shipman* and Tim S. Jones*, Adv. Energy Mater. 1(3) (2011) 305.
Enhancing the Open-Circuit Voltage of Molecular Photovoltaics using Oxidized Au Nanocrystals,
Lara-Jane Pegg, Stefan Schumann and Ross A. Hatton*, ACS Nano, 4, (2010) 5671.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/physicalchemistry/hatton/
Telephone: +44 (0) 2476 150874
Research
Nanostructured transparent electrodes.
Understanding the energetics at electrode/
organic semiconductor interfaces.
Synthesis of functional inorganic nano-
particles.
Development of novel organic
semiconductors.
Figure 1:
(A) Enhancing the Open-circuit Voltage of
Molecular Photovoltaics Using Gold Nano-
crystals.
(B) Ultra-thin (~ 8 nm) Transparent Gold
Electrodes fabricated using a Mono-
Molecular Nucleation Layer.
(A)
(B)
Figure 1
Prof. Tim Jones
BSc (Liverpool), PhD (Liverpool)
Professor of Physical Chemistry
Research Summary Controlling the growth and properties of a wide range of semiconductor thin films and nanostructures, using both
inorganic and organic materials. A sophisticated array of thin film deposition techniques is used to develop new
types of structures with novel and well-defined functional properties (i.e. electronic, optical or magnetic), and
prototype devices are developed in areas such as solar cells, sensors and spintronics. Current research includes:
Organic solar cells; Hybrid organic-inorganic solar cells; Molecular magnetism and spintronics; Molecular
assembly at surfaces and control of interface properties; Growth of indium nitride alloys and nanostructures; III-V
semiconductor nanostructures for high efficiency solar cells; Novel narrow band gap semiconductor materials for
infrared sensing applications.
Research The group's research is focused on controlling the growth and properties of a wide range of thin films,
nanostructures and complex heterostructures, using both inorganic and organic semiconductor materials. The
overall aim is to develop new types of structure with novel and well-defined functional properties (i.e. electronic,
optical, magnetic or optoelectronic), and then to exploit them through the development of innovative device
structures. Particular emphasis is placed on correlating thin film property with growth mechanism; the control of
surface and interface properties; the development of multilayer structures and heterostructures with novel
properties; and the fabrication and assessment of prototype device structures for applications in areas including
solar cells, sensors and spintronics. We collaborate extensively with other research groups in Warwick (in Chemistry,
Physics and Engineering), as well as with many groups at other UK and overseas universities and research institutes. We
also have excellent links with several industrial companies.
Current research projects are focused in the following areas:
1. Molecular solar cells
2. Hybrid organic-inorganic solar cells
3. Molecular magnetism and spintronics
4. Molecular assembly and control of surface properties
5. Growth of indium nitride alloys and nanostructures
6. III-V semiconductor nanostructures for very high efficiency solar cells
7. Novel narrow gap semiconductor materials for chemical sensing applications
Selected Publications 1. Elucidating the factors which determine the open-circuit voltage in discrete heterojunction organic photovoltaic cells,
K.V. Chauhan, R. Hatton, P. Sullivan, T.S. Jones, S. Cho, L. Piper, A. deMasi, K.E. Smith, Journal of Materials Chemistry,
2010, 6, 1173.
2. Boron Subphthalocyanine Chloride as an Electron Acceptor for High-Voltage Fullerene-Free Organic Photovoltaics
N. Beaumont, S. W. Cho, P. Sullivan, D. Newby, K. E. Smith and Tim. S. Jones
Advanced Functional Materials. Volume: 22 Issue: 3 Pages: 561 DOI: 10.1002/adfm.201101782 FEB 2012
3. Efficient organic photovoltaic cells through structural modification of chloroaluminum phthalocyanine / fullerene
heterojunctions, K.V. Chauhan, P. Sullivan, J.L. Yang, T.S. Jones, Journal of Physical Chemistry C, 2010, 114, 3304.
4. An External Quantum Efficiency Technique to Directly Observe Current Balancing in Tandem Organic Photovoltaics Howells Thomas; New Edward; Sullivan Paul; et al. Advanced Energy Materials. Volume: 1 Issue: 6 Pages: 1085-1088
DOI: 10.1002/aenm.201100462 Published: NOV 2011
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/physicalchemistry/jones/jonesgroup
+44 (0) 2476 528265
Dr Józef Lewandowski B.A. (Amherst College, Amherst, MA, USA) Ph.D. (Massachusetts Institute of Technology, Cambridge, MA, USA)
Assistant Professor of Physical Chemistry
Research Summary Developing methodology and applications of solid-state NMR for studying structure and dynamics of
proteins and nucleic acids.
Research Interest My research focuses on the development of solid-state NMR methodology and its applications to studying
relationships between structure, dynamics and activity of biomolecular systems. I am particularly interested
in atomic resolution characterization of solid and solid-liquid interface biological systems including, but not
limited to, amyloid fibrils and membrane proteins. Membrane proteins perform crucial functions such as
signaling and transport of materials across membrane. Amyloid fibrils, a primer in self-assembling systems,
are probably best known for their implication in debilitating neurodegenerative diseases such as
Alzheimer’s or Parkinson’s. However, they are also involved in normal physiological processes such as
biosynthesis of melanin. Understandably, both membrane proteins and amyloid fibrils captivate not only for
their intriguing biophysics, but also for their medical relevance, e.g. over 50% of all drug targets act on
membrane–bound receptors. However, they often lack long-range crystallinity and are insoluble and
therefore, not easily amenable to detailed structural characterization by the traditional biophysical
methods such as single-crystal x-ray crystallography and solution NMR. At the same, often even in the
absence of long-range order they exhibit sufficient local order to allow for detailed atomic resolution
description of both structure and dynamics by solid-state NMR (ssNMR).
Selected Publications 1. Site-specific Measurement of Slow Motions in Proteins. Lewandowski JR, Sass HJ, Grzesiek S, Blackledge
M, Emsley L (2011) J. Am. Chem. Soc. doi://10.1021/ja206815h
2. Lewandowski JR, van der Wel PC a, Rigney M, Grigorieff N, Griffin RG (2011) Structural Complexity of a
Composite Amyloid Fibril. J. Am. Chem. Soc. doi://10.1021/ja203736z
3. Bertini I et al. (2010) High-resolution solid-state NMR structure of a 17.6 kDa protein. J. Am. Chem. Soc.
132:1032-40. doi://10.1021/ja906426p
4. Lewandowski JR, De Paëpe G., Loquet A., Böckmann A, Griffin RG (2008) Proton assisted recoupling
and protein structure determination. J. Chem. Phys. 129:245101. doi:// 10.1063/1.3036928
5. van Der Wel PCA, Lewandowski JR, Hu K-N, Griffin RG (2006) Dynamic nuclear polarization of
amyloidogenic peptide nanocrystals: GNNQQNY, a core segment of the yeast prion protein Sup35p. J.
Am. Chem. Soc. 128:10840-6. doi://10.1021/ja0626685
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/lewandowski/
+44 (0) 2476151355
Prof. Julie Macpherson BSc, PhD Warwick
Professor of Chemistry
Research Summary Research is currently focused on the development of new electrode materials based on carbon materials,
including conducting diamond, carbon nanotubes and graphene for a whole host of sensing applications
pertinent to e.g. life sciences, pharmaceutics,etc. This encompasses electrochemical and electronic
device fabrication, and structural and chemical characterisation of surfaces at ultra high resolution. A
range of techniques are employed, for example, lithography; microfludics, electrical and electrochemical
scanning probe microscopy, electron microscopy, Raman etc
Research Our research focuses on the application of
electrochemistry to the understanding of fundamental
and practically important interfacial chemical processes
at the micro to nanoscale.
A significant aspect of our work is the development and
application of new techniques, which can provide a
greater understanding of this wide area of science.
Processes studied experimentally encompass the
biomedical/life sciences and materials science, as well as
chemistry. Supporting theoretical work involves the
development of models for mass transport and coupled
chemical reactions in heterogeneous systems.
We are particularly interested in the application of novel
carbon materials such as conducting diamond, single
walled carbon nanotubes and graphene (the latter two
grown in house using chemical vapour deposition)
functionalised in appropriate ways as materials for the
next generation of sensor applications. Many of these
materials are integrated into microfluidic nased detection
systems.
Selected Publications Factors Controlling Stripping Voltammetry of Lead at Polycrystalline Boron Doped Diamond Electrodes: New
Insights from High Resolution Microscopy, L.A. Hutton, M.E. Newton, P.R. Unwin and J.V. Macpherson, Anal.
Chem. 2011, 83, 735-745
Fabrication and Characterization of an All Diamond Tubular Flow Ring MicroElectrode for Electroanalysis,
Anal. Chem. 2011, 83, 5804-5808
Carbon Nanotube Tips for Atomic Force Microscopy, N.R.Wilson and J.V. Macpherson, Nature
Nanotechnology, 2009, 4, 483-491
Ultrathin Carbon Nanotube Mat Electrodes for Enhanced Amperometric Detection, I. Dumitrescu, J.P.
Edgeworth, P.R. Unwin and J.V. Macpherson, Adv. Mater. 2009, 21, 3105-3109
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/physicalchemistry/macpherson/
+44 (0) 2476 573886
Dr. Andrew Marsh
B.Sc., Ph.D. (London), MRSC, CChem Associate Professor of Chemistry
Research Summary Combining organic chemistry and molecular design in the synthesis of functional molecules.
To understand how the molecules we make interact with each other and with biological targets we use a
range of techniques including isothermal titration calorimetry, gel permeation chromatography and NMR. Discovery of protein targets for known bioactive molecules using phage display, and engineering bioinert
surfaces are just two areas we have worked on in collaboration with other groups recently.
Selected Publications Using the Man9(GlcNAc)2 – DC-SIGN pairing to probe specificity in photochemical immobilization
S . Dilly, A J Clark, D A Mitchell,* A Marsh,* PC Taylor* Mol. Biosystems 2010, DOI: 1039/C0MB00118J
Personalized medicine - the impact on chemistry: J.Watkins, A. Marsh, P. C. Taylor, D. R. J. Singer*,
Therapeutic Delivery, 2010, in press.
Apparent non-statistical binding in a ditopic receptor for guanosine A Likhitsup, R J Deeth, S Otto, A
Marsh* Org. Biomol. Chem. 2009, 2093-2103.
Rapid Identification of a Putative Interaction between β2-Adrenoreceptor Agonists and ATF4 using a
Chemical Genomics Approach S R Ladwa,* S J Dilly, A J Clark, A Marsh, P C Taylor* ChemMedChem,
2008, 3, 742-744. Featured cover art. DOI: 10.1002/cmdc.200890018.
A photoimmobilisation strategy that maximises exploration of chemical space in small molecule affinity
selection and target discovery S J Dilly, M J Bell, A J Clark, A Marsh,* R M Napier, M J Sergeant, A J
Thompson, P C Taylor* Chem. Commun. 2007, 2808-2810.
Function and Stability of Abscisic Acid Acyl Hydrazone Conjugates by LC-MS2 of ex vivo Samples T R Smith,
A J Clark, R M Napier, P C Taylor, A J Thompson, A Marsh* Bioconjugate Chemistry, 2007, 1355-1359.
Novel Tertiary Amine Oxide Surfaces That Resist Nonspecific Protein Adhesion Dilly SJ, Beecham MP, Brown
SP, Griffin JM, Clark AJ, Griffin CD, Marshall J, Napier RM, Taylor PC, Marsh* A Langmuir 2006, 22, 8144. Further Information
http://go.warwick.ac.uk/marshgroup
+44 (0)24 7652 4565
Dr. Rebecca Notman
B.Sc., M.Sc. (Cardiff), Ph.D. (London), MRSC Royal Society Research Fellow
Research Summary Modelling of biomolecules, biomimetics and the interface between biomolecules and materials, across
multiple lengthscales. Key research includes molecular simulations to explore the barrier and elastic
properties of skin, biological membrane barriers and membrane transport, and the adsorption of
biomolecules onto solid surfaces for a range of applications in healthcare and bionanotechnology.
Research We use molecular dynamics computer simulations
to explore the properties and functions of
biological molecules and materials at the
molecular level. Of particular interest are biological
membranes, including the phospholipid
membranes that surround our cells and the
ceramide lipid layers that comprise the human skin
barrier. We are also interested in peptides and
proteins, including transmembrane helical peptides
and the family of keratin intermediate filament
proteins. Another aspect of research considers the
interactions between biological molecules and
inorganic materials. This is important for a range of
applications in bionanotechnology. For example,
one project aims to understand the uptake of
nanoparticles into cells, which will help to address
concerns of nanotoxicity and also assist in the
design of multi-functional nanoparticles for
biomedical applications.
Selected Publications
Permeation of Polystyrene Nanoparticles across Model Lipid Bilayer Membranes T.H.F. Thake, J.R. Webb, A.
Nash, J.Z. Rappoport, R. Notman, Soft Matter, 2013, 9, 10265.
Nanofibre-Based Delivery of Therapeutic Peptides to the Brain. M. Mazza, R. Notman, J. Anwar, A. Rodger,
M. Hicks, G. Parkinson, D. McCarthy, T. Daviter, J. Moger, N. Garrett, T. Mead, M. Briggs, A.G. Schatzein,
A.G. and I.F. Uchegbu, ACS Nano, 2013, 7, 1016.
Breaching the Skin Barrier - Insights from Molecular Simulation of Model Membranes, R. Notman, J. Anwar,
Adv. Drug Del. Rev. 2013, 65, 237.
Solution Study of Engineered Quartz Binding Peptides using Replica Exchange Molecular Dynamics, R.
Notman, E.E. Oren, C. Tamerler, M. Sarikaya, R. Samudrala, T.R. Walsh, Biomacromolecules 2010, 11, 3266.
Simulations of skin barrier function: Free energies of hydrophobic and hydrophilic transmembrane pores in
ceramide bilayers. R. Notman, J. Anwar, W.J. Briels, M.G. Noro, W.K. den Otter, Biophys. J., 2008, 95, 4763.
The permeability enhancing mechanism of DMSO in ceramide bilayers simulated by molecular dynamics.
R. Notman, W. K. den Otter, M. G. Noro, W. J. Briels, J. Anwar, Biophys. J. 2007, 93, 2056.
Further Information
www.warwick.ac.uk/go/notmangroup
+44 (0)2476 150889
Prof. Peter O’Connor BSc University of North Texas, Denton, Tx, USA
MSc and Ph.D. Cornell University, Ithaca, NY, USA
Professor of Analytical Chemistry
Research Summary Improving the performance and applications of Fourier Transform Ion Cyclotron Resonance (FTICR) mass
spectrometers. We work collaboratively with other research groups to demonstrate the effectiveness of
higher specification FTICR mass spectrometry in specific applications. Particular focus in recent years has
been on fundamental studies of the mechanism of electron capture dissociation, FTICR instrument design,
post-translational modification analysis of proteins and peptides, deamidation and isomerization of aspartic
acid residues in peptides and proteins, etc.
Peter O’Connor Group Mission:
1. To develop new FTICR mass spectrometry instruments with unique
capabilities.
2. To apply these FTICR mass spectrometers to interesting and
difficult questions in chemistry, biochemistry, and medicine.
3. To teach students and postdocs about these tools and their uses.
History:
Peter O'Connor moved to the Warwick Chemistry department,
starting January 1, 2009. Before this he developed a FTICR based
instrumentation group at Boston University
(www.bumc.bu.edu/FTMS).
The plan is to build a similar, but bigger centre for FTICR mass
spectrometry here at Warwick, over the next decade or so.
Instruments:
1. A Bruker 12T Solarix FTICR mass spectrometer with ESI, nESI, MALDI,
APPI, LCMS, GCMS, and APCI capabilities along with ECD and
IRMPD.
2. This instrument is currently being built. It is planned as a 12 T ESI
FTICR with added features. See here.
3. A 4.7T AS Electrospray FTICR mass spectrometer generously
donated by Ernest Laue of Cambridge University.
Selected Publications Sargaeva, N. P.; Lin, C.; O'Connor, P. B. Identification of Aspartic and Isoaspartic Acid Residues in Amyloid
beta Peptides, Including A beta 1-42, Using Electron-Ion Reactions Analytical Chemistry 2009, 81, 9778-
9786.
Lin, C.; Cournoyer, J. J.; O'Connor, P. B. Probing the gas-phase folding kinetics of peptide ions by IR
activated DR-ECD Journal of the American Society for Mass Spectrometry 2008, 19, 780-789.
Kaur, P.; O'Connor, P. B. Quantitative Determination of Isotope Ratios from Experimental Isotopic
Distributions Analytical Chemistry 2007, 79, 1198-1204.
Zhao, C.; Sethuraman, M.; Clavreul, N.; Kaur, P.; Cohen, R. A.; O'Connor, P. B. A Detailed Map of Oxidative
Post-translational Modifications of Human p21ras using Fourier Transform Mass Spectrometry Analytical
Chemistry 2006, 78, 5134-5142.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/physicalchemistry/oconnor/
+44 (0) 2476 151008
Professor Rachel K. O’Reilly
MA/MSc (Cambridge), PhD (London Imperial)
EPSRC Research Fellow
Research Summary Design, synthesis and application of uniquely derived polymeric materials; where control over architecture,
functionality and reactivity are central to their application in the field of nanotechnology. Interdisciplinary
research bridging the interface between synthetic, polymer and catalysis chemistry, allowing for the
development of materials that are of importance in medical, materials and nanoscience applications.
Research Our research targets the design, synthesis and
application of uniquely derived polymeric materials;
where control over architecture, functionality and
reactivity are central to their application in the field
of nanotechnology. We are especially concerned
with the synthesis of polymeric materials using both
established chemistries and developing new
synthetic polymerisation strategies. The
supramolecular assembly of these polymers into
precision nanostructures, such as organic/inorganic
or hybrid nanoparticles is of interest given their ability
to mimic biomolecules in size, structure and function
and also possess novel properties, including the
ability to behave as hosts or vessels in delivery
agents.
Selected Publications Biomimetic Radical Polymerization via Cooperative Assembly of Segregating Templates, R. McHale, J.P.
Patterson, P.B. Zetterlund, R.K. O'Reilly, Nature Chemistry, 2012, 491-497.
Sequence-specific synthesis of macromolecules using DNA templated chemistry, P. Milnes, M. McKee, J. Bath, E.
Stulz, A.J. Turberfield, R.K. O’Reilly, Chem. Commun. 2012, 48, 5614-5616.
Functionalized organocatalytic nanoreactors: hydrophobic pockets for acylation reactions in water, P.
Cotanda, A. Lu, J. P. Patterson, N. Petzetakis, R. K. O’Reilly, Macromolecules, 2012, 45, 2377-2284.
Additive-free Clicking for Polymer Functionalization and Coupling by Tetrazine-Norbornene Chemistry, C. F.
Hansell, P. Espeel, M. M. Stamenovic, I. A. Barker, A. P. Dove, F. E. Du Prez, R. K. O’Reilly, J. Am. Chem. Soc., 2011,
133, 13828-13831.
Self-assembly of Hydrophilic Homopolymers: A Matter of End Groups, J. Du, H. Willcock, J.P. Patterson, R. K.
O'Reilly, Small, 2011, 7, 2070-2080.
Cylindrical Micelles of Controlled Length from the Crystallization-Driven Self-Assembly of Poly(lactide)-Containing
Block Copolymers, N. Petzetakis, A.P. Dove, R. K. O'Reilly, Chem. Sci., 2011, 2, 955-960.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/materialschemistry/oreilly/
+44 (0) 2476 523236
The subsequent assembly of these nanoparticles in one-, two- and three dimensions, and their chemical
modification, can be applied to afford materials with potential applications as biological mimics, nanoreactors
and nanotechnology devices. Our overall research is highly interdisciplinary and is orientated towards bridging
the interface between creative synthetic, polymer and catalysis chemistry, to allow for the development of
materials that are of significant importance in medical, materials and nanoscience applications. This involves the
application of controlled polymerisation chemistries for the synthesis of macromolecular structures and their
functionalisation and application using materials chemistry.
Dr Graham Pattison
MChem, PhD (Dunelm)
IAS Global Research Fellow
Research Summary We are interested in using transition metal catalysts to promote useful organic reactions that are otherwise difficult to
achieve. These new reactions have a high emphasis on efficiency, sustainability and practicality. We are particularly
interested in the development of new fluorination chemistry, and sustainable oxidation chemistry using oxygen gas. We
apply the new synthetic chemistry we develop to the synthesis of interesting molecules, for example bioimaging agents
and new medicines.
Research Statement We place high importance on the development of innovative synthetic methodology that will be useful to a range of
chemists for the production of complex organic molecules in an efficient and sustainable manner. We look to design
reactions with a high degree of selectivity, particularly enantioselectivity using asymmetric catalysis.
A PhD student in the Pattison group will gain experience of a wide range of synthesis and analysis techniques, which will
be invaluable for careers in both academia and industry.
Selected Publications A second-generation ligand for the enantioselective rhodium-catalyzed addition of arylboronic acids to
alkenylazaarenes
I.D. Roy; A.R. Burns; G. Pattison; B. Michel; A.J. Parker; H.W. Lam; Chem. Commun. 2014, 50, 2865.
Enantioselective rhodium-catalyzed intramolecular hydroarylation of ketones
D.W. Low; G. Pattison; M.D Wieczysty; G. Churchill; H.W. Lam; Org. Lett. 2012, 14, 2548.
Enantioselective rhodium-catalyzed addition of arylboronic acids to alkenylheteroarenes
G. Pattison; G. Piraux; H.W. Lam; J. Am. Chem. Soc. 2010, 132, 14373.
Polysubstituted pyridazinones from sequential nucleophilic substitution reactions of tetrafluoropyridazine
G. Pattison; G. Sandford; D.S. Yufit; J.A.K. Howard; J.A. Christopher; D.D. Miller; J. Org. Chem. 2009, 74, 5533.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/pattison
+44 (0)2476 151828 / +44 (0)2476 572856
Professor Sébastien Perrier
Dipl Ing (ENSC Montpellier), MSc (Montpellier), PhD (Warwick),
CChem, FRSC, FRACI
Professor of Chemistry
Research Summary Our research focuses on the synthesis of macromolecules with highly controlled and pre-determinable structures.
We exploit supramolecular interactions to organise these molecules into nanostructured materials, for
applications in pharmacology (e.g. drug delivery), biology (e.g. antimicrobial materials, synthetic proteins),
nanotechnology (e.g. components for optoelectronic applications), material science (e.g. rheology modifiers) or
chemistry (catalysis, processes, etc.).
Research Macromolecular Engineering. Two of the key polymerisation techniques
used in our group are reversible addition-fragmentation chain transfer
(RAFT) polymerisation and transition metal mediated living radical
polymerisation (TMMLRP), which are radical processes that allow the
synthesis of complex polymeric architectures in a simple manner. We
also investigate high yielding reactions (so called ‘click’ reactions) to
modify macromolecules. An important section of our research focuses
on the design of new macromolecular architectures via radical
polymerization.
Nanomaterials from Polymer Self-Assembly. We use the self-assembly of
polymeric structures to design materials at the nanoscale. We focus on
the assembly of amphiphilic block copolymers in aqueous solution, to
form functional nanoparticles, and on novel synthetic polymers /
peptide conjugates that self-assemble into nanotubes and nanorods.
Applications of these nano-objects range from materials science to
medicine.
Core-Shell Particles. We design hybrid core-shell particles by grafting
high-density polymeric brushes from silica particles. The resulting ‘semi-
soft’ particles have a very narrow size distribution, and can be used as
colloidal crystals, for application in photonics, and as drug delivery
vectors.
Nanomedicine. We use our expertise in macromolecular engineering
and nanomaterial design to develop new vectors for drug delivery. Our
biomedical unit in Monash Institute of Pharmaceutical Sciences
(Australia) exploit these materials for medical applications.
Selected Publications Chapman, R.; Koh, M.L.; Warr, G.G; Jolliffe, K.A.; Perrier, S., Chem. Sci., 2013, 4 (6), 2581 - 2589
Chapman, R.; Warr, G.G; Jolliffe, K.A.; Perrier, S., Adv. Mater., 2013, 25, 1170–1172.
Gody, G.; Rossner, C.; Moraes, J.; Vana, P.; Maschmeyer, T. ; Perrier, S. J. Am. Chem. Soc., 2012, 134 (30), 12596–
12603
Semsarilar, M.; Perrier, S. Nature Chem, 2010, 2, 811-820
Konkolewicz, D.; Gray-Weale, A.; Perrier, S. J. Am. Chem. Soc., 2009, 131 (50), 18075-18077
Kakwere, H.; Perrier, S. J. Am. Chem. Soc. 2009, 131(5), 1889-1895
Recent Reviews:
Chapman, R.; Danial, M.; Koh, M. L.; Jolliffe, K. A. Perrier, S. Chem. Soc. Rev., 2012, 41 (18), 6023 – 6041
Dehn, S.; Chapman, R.; Jolliffe, K. A.; Perrier, S. Polym. Rev., 2011, 51(02), 214-234.
Boyer, C.; Bulmus, V.; Davis, T.P.; Ladmiral, V.; Liu, J.; Perrier, S. Chem. Rev., 2009, 109 (11), 5402-5436.
Perrier, S.; Takolpuckdee, P., J. Polym. Sci., Part A: Polym. Chem. 2005, 43, (22), 5347-5393.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/
+44 (0) 2476 TBC
Prof. Alison Rodger BSc(Hons), PhD (Sydney), MA (Oxon), DSc (Sydney), FRSC,
FRACI
Professor of Biophysical Chemistry
Research Summary Biomacromolecule structure and function especially DNA, membrane proteins and fibrous proteins;
Intermolecular interactions; Developing new polarised spectroscopy techniques for biomacromolecules.
Particular expertise in circular and linear dichroism, fluorescence, Raman, analytical chemistry, especially
as related to biological applications.
Research Interests Our current research interests include the
following:
Circular dichroism
Linear dichroism
Control of DNA structure by synthetic
metallomolecules
Prokaryotic cell division proteins
Membrane proteins
Fibrous proteins
Kinetics of restriction enzymes
Raman Linear Difference Spectroscopy
Selected Publications 1. Dow, C.E.; Rodger, A.; David I. Roper, D.I.; van den Berg, H.A. “A model of membrane contraction
predicting initiation and completion of bacterial cell division” Integrative Biology, 2013, 5, 778–795
2. McLachlan, J.A.; Smith, D.J.; Chmel, N; Rodger, A. “Calculations of flow-induced orientation distributions for
analysis of linear dichroism spectroscopy” Soft Matter, 2013, 9, 4977–4984
3. Kowalska, P.; Cheeseman, J.R.; Razmkah, K.; Green, B.; Nafie, L.A.; Rodger, A. “Experimental and theoretical
polarized Raman linear difference spectroscopy of small molecules with a new alignment method using
stretched polyethylene film” Analytical Chemistry, 2012, 84, 1394–1401
4. Pacheco-Gomez, R.; Roper, D.I.; Dafforn, T.R.; Rodger, A. “The pH dependence of polymerization and
bundling by the essential bacterial cytoskeltal protein FtsZ” PLoS One 2011, 6(6): e19369
5. Nordén, B.; Rodger, A.; Dafforn, T. “Linear dichroism and circular dichroism: A textbook on polarized
spectroscopy”; Royal Society of Chemistry, 2010, pp293.
6. B.M. Bulheller; A. Rodger; M.R. Hicks; T.R. Dafforn; L.C Serpell; K. Marshall; E.H.C. Bromley; P.J.S. King; K.J.
Channon; D.N. Woolfson; J.D. Hirst “Linear dichroism of some prototypical proteins”, Journal of the American
Chemical Society, 2009, 131, 13305–14
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/chemicalbiology/rodger/
+44 (0) 2476 523234
Biophysical Chemistry We are a group working in bioanalytical and biophysical chemistry. Our main areas are spectroscopy,
particularly ultra-violet spectroscopy including circular and linear dichroism. The samples we study include
a wide range of proteins, their interactions with DNA and carbon nanotubes. We also develop
instrumentation, particularly for linear dichroism and we are just starting to develop the new technique of
Raman Linear Difference Spectroscopy.
Our backgrounds are diverse. Alongside chemistry, there are group members who have trained in
mathematics, biology and physics departments, with a wide range of expertise and experience. We are
always open to new ideas and collaborations to develop the techniques and instruments we work with.
Prof. P Mark Rodger
BSc, PhD Sydney
Professor of Molecular Simulation
Research Summary Understanding and predicting the physical properties of liquids, solids and their interfaces. Current
methdological developments focus on ways of simulating infrequent events directly with Molecular
Dynamics. Applications include: design of low dosage additives to suppress crystallisation from oils and
water; theory and properties of clathrate formation; metal-organic framework compounds; simulations of
crystal nucleation and growth, including biomineralisation; and characterising drug / biomolecule
interactions.
Molecular Simulations at Warwick
What we do... We are a classical modelling group with several unique
project areas, ranging from Asphaltenes, Wax and
corrosion to Hydrates, Bio-molecules through to Materials.
We concentrate on thermodynamic and structural
properties as well as intense studies of growth mechanism.
Inhibition of crystal growth is studied with the cesium
formate and former wax inhibitors. While growth is
encouraged in hydrate structure of both methane and
carbon dioxide.
Selected Publications A metadynamics-based approach to sampling crystallisation events. D. Quigley, P.M. Rodger, Mol. Sim.
2009, 35, 613-623.
Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. D.
Quigley, P.M. Rodger, J. Chem. Phys. 2008, 128, 221101.
Gas hydrate nucleation and cage formation at a water/methane interface. R.W. Hawtin, D. Quigley, P.M.
Rodger, Phys. Chem. Chem. Phys. 2008, 10, 4853-4864.
Computational Techniques at the Organic-Inorganic Interface in Biomineralization. J.H. Harding, D.M.
Duffy, M.L. Sushko, P.M. Rodger, D. Quigley, J.A. Elliott, Chemical Reviews. 2008, 108, 4823-4854.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/computationalchemistry/rodger/
+44 (0) 2476 523239
Research A variety of research takes place within
the group, exploiting a range of
computational methods to study
thermodynamic and structural properties
of the different systems.
Gas Hydrates
Proteins
Transition Complexes
DNA
Hydrocarbons
Cesium Formate
Dr. Jon Rourke
BSc, PhD (Sheffield)
Associate Professor of Chemistry
Research Summary Mechanistic studies of organo-palladium and platinum species are being undertaken with a view to understanding C-H
activation processes. In addition, organometallic liquid crystals based on platinum and palladium. Inorganic and
organometallic ‘molecular materials’ are being developed which utilise the fundamental properties of their constituent
molecules rather than bulk properties of the sample. These are being used as bases of new varieties of liquid crystal and
functionalised sol-gel glasses.
Research Jon Rourke's research group is interested in a
wide variety of organometallic chemistry.
In particular we are currently interested in
mechanistic aspects of the C-H activation
reaction and the coordination of unusual ligands.
Details from recent projects are described briefly
below (more information is available from the
papers we have published).
Organo-platinum chemistry
Currently, our primary focus is on the
organometallic chemistry of platinum, and we
have a number of active projects in this area.
A recent highlight has been the identification of
an agostic complex that shows a delicate
balance between the activation of sp2 and sp3
hybridised C-H bonds.
Selected Publications Relieving steric strain at octahedral Pt(IV): Isomerisation and reductive coupling of alkyl and aryl chlorides;
Organometallics
S H Crosby, G J Clarkson and J P Rourke, 2012, 31, 7256–7263
The real graphene oxide revealed: stripping the oxidative debris from the graphene-like sheets
J P Rourke, P A Pandey, J J Moore, M Bates, I A Kinloch, R J Young and N R Wilson, Angew. Chem., 2011, 50, 3173-3177.
Platinum(IV) DMSO complexes: Synthesis, isomerisation and agostic intermediates
S H Crosby, G J Clarkson, R J Deeth and J P Rourke, Organometallics, 2010, 29, 1966-1976.
A delicate balance between sp2 and sp3 C-H bond activation: a Pt(II) complex with a dual agostic interaction.
S.H. Crosby, G.J. Clarkson, J.P. Rourke, J. Am. Chem. Soc. 2009, 131, in 14142-14143.
Further Information
http://go.warwick.ac.uk/jonrourke
+44 (0) 2467 523263
The organometallic chemistry of complexes of the
noble gas Xe. We were the first to detect Xe complexes of any metal by
NMR, and we able to establish coupling between the
coordinated Xe and other ligands. The measurement of these
coupling constants meant that theoretical studies of these
complexes could be validated by experiment, and the
strength of the Re-Xe bond could be estimated at 50 kJmol-1.
Graphene Oxide
We, together with researchers led by Neil Wilson in the
microscopy group in Physics have been investigating the
structure, properties and uses of graphene oxide (GO).
A recent highlight is the discovery that GO, as produced, is
heavily contaminated with oxidative debris (OD). This debris
may easily be removed by washing with a solution of sodium
hydroxide, giving a black material that is much more graphene
like.
Prof. Peter Sadler
MA, DPhil (Oxon), FRSE, FRS Professor of Chemistry
Research Summary Chemistry of metals in medicine : bioinorganic chemistry, inorganic chemical biology and medicinal inorganic chemistry.
Design and chemical mechanism of action of therapeutic metal complexes, including organometallic anticancer
complexes, photoactivated metal anticancer complexes (for photochemotherapy), metalloantibiotics, and targeting
and delivery systems. Besides synthesis of co-ordination complexes, the research involves studies of interactions with
targets such as RNA, DNA and proteins, genomic and proteomic screening, and often industrial and international
interdisciplinary collaborations. We have recently discovered promising compounds for pre-clinical development.
Research Our current research projects include the following.
1. Design, synthesis and mechanism of action of precious metal compounds as
photochemotherapeutic anticancer and antimicrobial agents. The aim of this work is
to produce agents which can be activated by a range of wavelengths of light, are
more selective for tumours or microbes, have less side-effects, and act by different
mechanisms compared to existing drugs.
2. Design, synthesis and mechanism of action of organometallic anticancer
complexes, including catalytic therapeutic agents. These compounds incorporate
features for targeting and activation by a variety of pathways (e.g. peptides for
receptor recognition, ligand-centred redox processes, nanoparticle delivery systems)
3. Metal transport and delivery by proteins, metal recognition of protein targets, DNA,
RNA, and cell organelles, as well as genomic and proteomic screening.
These projects involve use of a wide range of techniques and methods (e.g. synthesis,
multinuclear NMR, HPLC, UV-vis, CD, ESI and FT MS, x-ray diffraction and absorption,
AFM, TEM, photonics, cell biology, systems biology, and interdisciplinary collaborations
across life sciences, pharmacology, medicine, physics, and computation, depending
on the interests of the research student.
Selected Publications
Organoiridium Complexes: Anticancer agents and catalysts
Z. Liu, P.J. Sadler Acc. Chem. Res. 2014, 47,1174-85.
The potent oxidant anticancer activity of organoiridium catalysts
Z. Liu, I. Romero-Canelón, B. Qamar, J.M. Hearn, A. Habtemariam, N.P.E. Barry, A.M. Pizarro, G.J. Clarkson, P.J. Sadler
Angew. Chem. Int. Ed. 2014, 53, 3941–3946.
De novo generation of singlet oxygen and ammine ligands by photoactivation of a platinum anticancer complex
Y. Zhao, N.J. Farrer, H. Li, J.S. Butler, R.J. McQuitty, A. Habtemariam, F. Wang, P.J. Sadler
Angew. Chem. Int. Ed. 2013, 52, 13633-13637.
Next generation metal anticancer complexes: Multi-targeting via redox modulation
I. Romero-Canelón, P.J. Sadler Inorg. Chem. 2013, 52, 12276–12291.
Exploration of the medical periodic table: towards new targets
N.P.E. Barry, P.J. Sadler Chem. Commun. 2013, 49, 5106-5131.
Tryptophan switch for a photoactivated platinum anticancer complex"
J.S. Butler, J.A. Woods, N.J Farrer, M.E. Newton, P.J. Sadler
J. Am. Chem. Soc. 2012, 134, 16508-16511.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/chemicalbiology/sadler
+44 (0) 2476 523818
DNA
intercalation
DNA
intercalation
Vanadium
Anti-HIV
Vanadium
Anti-HIV
CLOSEDOPEN
Tethered
Ruthenium
CLOSEDOPEN
Tethered
Ruthenium
Inactive
Diimine
Oxidized
Active
Diamine
Reduced
Inactive
Diimine
Oxidized
Active
Diamine
Reduced
Active
Diamine
Reduced
DNA
intercalation
DNA
intercalation
DNA
intercalation
DNA
intercalation
Vanadium
Anti-HIV
Vanadium
Anti-HIV
CLOSEDOPEN
Tethered
Ruthenium
CLOSEDOPEN
Tethered
Ruthenium
Inactive
Diimine
Oxidized
Active
Diamine
Reduced
Inactive
Diimine
Oxidized
Active
Diamine
Reduced
Active
Diamine
Reduced
Mechanism of Catalytic Cyclohydroamination (J. Am. Chem. Soc, 2010)
Prof. Peter Scott
BSc(Salford), DPhil(Oxon), DSc (Warwick), CChem, FRSC
Professor of Chemistry
Research Summary Metal complexes and their application to catalysis and materials, focussing on the synthesis of metal complexes using
organic, organometallic and inorganic synthetic methods. Particular interest in chiral systems and the unique properties
that they impart, and in the elucidation of synthetic mechanisms. Work applied to specific problems in areas such as
enantioselective catalysis, chiral magnets and conductors and polymer synthesis. Techniques include vacuum line
manipulations, gloveboxes, electrochemistry, crystallography, modern NMR, and electronic and other spectroscopies.
Recent projects include enantioselective cyclo-hydroamination, new catalysts for polyolefins and copolymers, novel fuel
additive technologies, magnetochiral anisotropy and the creation of stereogenic metal centres.
Research Metallo-Organic Chemistry
We are a group of synthetic chemists working on a range of
projects connected with metal complexes with a particular
interest in chiral systems. Our research focuses on:
design and synthesis of metal complexes with well defined
chiral architectures
enantioselective catalysis of organic transformations
molecular materials such as chiral conductors and magnets
bioinorganic chemistry based on optically pure water-
soluble complexes for healthcare applications
discovery of new catalysts and processes for the industrial
polymerisation of alkenes
Selected Publications Structural and Electronic Modulation of Magnetic Properties in a Family of Chiral Iron Coordination Polymers
Lihong Li, Jan M. Becker, Laura E. N. Allan, Guy J. Clarkson, Scott S. Turner, and Peter Scott, Inorg. Chem. 2011, 50, 5925–
5935.
Chiral Semiconductor Phases; the optically pure D3[MIII(S,S-EDDS)]2 (D = TTF, TSF) family
Nikola Paul Chmel, Guy J. Clarkson, Alessandro Troisi, Scott S. Turner and Peter Scott, Inorg. Chem. 2011, 50, 4039–4046
Zirconium-Catalyzed Polymerization of a Styrene: Catalyst Reactivation Mechanisms Using Alkenes and Dihydrogen
Giles W. Theaker, Colin Morton and Peter Scott, Macromolecules 2011, 44, 1393–1404.
Mechanism of Catalytic Cyclohydroamination by Zirconium Salicyloxazoline Complexes
Laura E. N. Allan, Guy J. Clarkson, David J. Fox, Andrew L. Gott, and Peter Scott, J. Am. Chem. Soc. 2010, 132, 15308–
15320.
Self-Assembling Optically Pure Fe(A-B)3 Chelates
S. E. Howson, L. E. N. Allan, N. P. Chmel, G. J. Clarkson, R. van Gorkum, P. Scott, Chem Comm, 2009, 1727
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/syntheticchemistry/scott/
+44 (0) 2476 523238
The mechanism of hydroamination/cyclization of primary aminoalkenes by catalysts based on Cp*LZr(NMe2)2 is
investigated in a range of kinetic, stoichiometric, and structural studies. An imido Zr=N mechanism is established for the
first time in such a reaction.
Research Enantioselective catalysis of organic
transformations
The shape or architecture of a chiral catalyst
has a profound effect on its ability to determine
the stereochemistry of the organic reaction. As
organometallic chemists we strive to design and
synthesise catalysts in which the chirality is so
well-expressed in the active site that the
catalyst selectivity approaches perfection.
While many groups around the world are
working on this type of chemistry, our approach
is quite distinctive in that we make catalysts in
which are chiral-at-metal. We have developed
new ways of generating beautiful chiral
architectures.
N
R
Enabled by
Organic Synthesis
Strained Heterocycles for the Invention of New Reactions
Chemistry and Biology of Natural Products
Molecular Switches
N
HN
HO
AcO
O
NH
O
O
O
O
Me
MeO
O HO
O
O
N
Ph
Ph
D
D
H
H
Organic Solar Cell Components
O
O O
O
OH
OH
O
OHO
N OO
MeHO
HOMe
N
NCO2
tBu
CO2tBu
TIPS
TIPS
Cl
ClCl
Cl
NO Et
Me
O
MeO
OHH
OH
H
Prof. Mike Shipman
B.Sc., Ph.D. (London), MRSC, CChem
Professor of Synthetic Chemistry
Research Summary The chemical synthesis of functional organic molecules underpins many key advances in human medicine, crop
protection, biotechnology, and material science. Hence, the development of efficient, cost-effective routes to
carbon-based molecules is an important, contemporary scientific challenge. Our research group specialises in this
endeavour, pursuing the development of innovative synthetic methods alongside application-driven projects.
Selected Publications Rapid Synthesis of 1,3,4,4-Tetrasubstituted beta-Lactams from Methyleneaziridines Using a Four-Component Reaction.
C.C.A. Cariou, G.J. Clarkson, M. Shipman, J. Org. Chem. 2008, 73, 9762-9764.
Halogenated Boron Subphthalocyanines as Light Harvesting Electron Acceptors in Organic Photovoltaics. P. Sullivan,
A. Duraud, I. Hancox, N. Beaumont, G. Mirri, J.H.R. Tucker, R.A. Hatton, M. Shipman, T.S. Jones, Adv. Energy Mater. 2011,
1, 352-355.
Tetrahydroxanthones by Sequential Pd-Catalyzed C−O and C−C Bond Construction and Use in the Identification of the
“Antiausterity” Pharmacophore of the Kigamicins, P. A. Turner, E. M. Griffin, J. L. Whatmore, M. Shipman, Org. Lett. 2011,
13, 1056-1095.
Aziridine Scaffolds for the Detection and Quantification of Hydrogen-Bonding Interactions through Transition-State
Stabilization. L. Giordano, C.T. Hoang, M. Shipman, J.H.R. Tucker, T.R. Walsh, Angew. Chem. Int. Ed. 2011, 50, 741-744.
Synthesis and Functionalization of 3-Alkylidene-1,2-diazetidines Using Transition Metal Catalysis. M. J. Brown, G. J.
Clarkson, G. G. Inglis, M. Shipman, Org. Lett. 2011, 13, 1686-1689.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/syntheticchemistry/shipman/
+44 (0) 2476 523186
Current Research Projects Work is focused on the development of new methods for the construction of organic compounds and their use in the
preparation of a diverse range of functional molecules. The work is often collaborative. Illustrative examples included:
(i) the preparation of biologically active natural products and the study of their mode of action;
(ii) new agents for the treatment of pancreatic cancer;
(iii) the synthesis and evaluation of new materials that act as molecular switches;
(iv) the development of new multi-component reactions for the rapid and efficient assembly of biologically
important molecules using strained heterocycles.
(v) the synthesis of new organic components for solar cells.
Dr. Vas Stavros BSc, PhD London
Assistant Professor of Physical Chemistry and Royal Society
Research Fellow
Research Summary Application of time-resolved mass and velocity map ion imaging spectroscopies in unraveling the photoresistive
mechanisms occurring in biologically important molecules such as the DNA bases. Developing new experimental
techniques to identify these mechanisms using femtosecond lasers and molecular beam methodologies.
Research Femtosecond spectroscopy
The interaction between femtosecond laser pulses (1
femtosecond=10-15 seconds) and molecules has attracted
considerable interest in recent years. The ability to follow
chemical reactions using such ultrafast laser pulses led to the
1999 Nobel Prize in Chemistry to Ahmed Zewail for his work on
transition states of chemical reactions using femtosecond
spectroscopy. Ultrafast lasers can be used as very fast
cameras, allowing experimentalists to take snapshots of
processes such as energy transfer in molecules. One example
of this process is molecular bond dissociation. By observing
how bonds are broken and formed, this can lead to very
detailed insight into the mechanisms of chemical reactions.
Selected Publications Unravelling ultrafast dynamics in photoexcited aniline, G.M. Roberts, C.A. Williams, J.D. Young, S. Ullrich, M.J. Paterson
and V.G. Stavros, JACS, DOI: 10.1021/ja3029729.
Direct observation of hydrogen tunneling dynamics in photoexcited phenol, G.M. Roberts, A.S. Chatterley, J.D. Young
and V.G. Stavros, JPC Lett., 2012, 3, 348.
Comparing the ultraviolet photostability of azole chromophores, G.M. Roberts, C.A. Williams, M.J. Paterson, S. Ullrich and V.G. Stavros, Chem. Sci., 2012, 3, 1192.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/physicalchemistry/stavros/
+44 (0) 2476 150172
Pump-probe spectroscopy
Femtosecond pump-probe spectroscopy enables us to follow
in real time vibrational motions coupled to electronic
transitions. If the system is excited by a laser-pulse shorter than
the vibrational period, the vibrational coherence that is
induced in both the ground and excited states provides
detailed information about the nuclear dynamics of the
excited state.
In a pump-probe experiment, the output pulse-train from an
ultrafast laser is divided into two beams, the pump and probe
beams. A pulse train, (the pump) excites the sample and the
changes it induces in the sample are probed by the second
pulse-train (the probe), which is suitably delayed with respect
to the pump. Some property related to the probe (e.g.
absorption or ionization) is then monitored as a function of the
time delay to investigate the photochemical changes
triggered by the pump in the sample.
Our research uses two very powerful time-resolved techniques.
The first is time-resolved mass spectroscopy (TR-MS) and the
second is time-resolved velocity map ion imaging (TR-VMI).
Understanding photoresistive mechanisms in
DNA bases
Processes which involve the absorption of light
play an integral role in our day-to-day lives.
Nature has carefully chosen our molecular
building blocks so that potentially devastating
effects of ultraviolet radiation are by-passed.
Some of the most important molecular building
blocks, the DNA bases (adenine, thymine,
guanine and cytosine), absorb ultraviolet
radiation very readily. However, once absorbed,
this energy is efficiently diffused through
harmless molecular relaxation pathways which
reduce the risk of molecular breakdown and
therefore photochemical damage.
The timescales of the photoresistive pathways
must be very fast for them to compete
effectively with the detrimental paths. It is
becoming increasingly clear however that,
although ultrafast measurements with lasers
reveal very fast relaxation pathways, more
refined experiments are required to test the ever
increasingly sophisticated calculations that
model the theory behind these pathways.
Our research aims to identify these pathways
and completely characterize them by studying
the dynamics of these systems in isolated
environments such as molecular beams. By
combining molecular beam methodologies with
TR-MS and TR-VMI, we will begin to understand,
not only the photoresistive mechanisms of the
individual bases, but the more realistic scenario,
the base-pair. We hope to transfer the
knowledge gained from these measurements to
study these processes in the liquid phase,
mimicking conditions in human cells.
Dr Manuela Tosin Laurea in Chemistry (cum laude), University of Padova,
Italy; PhD, University College Dublin, Ireland; MRSC.
Assistant Professor of Organic Chemistry
Research Summary Organic chemistry, protein chemistry, enzymology, microbiology and molecular biology, with the aims to
1) uncover the mechanisms involved in natural product biosynthesis;
2) generate novel natural products of improved pharmacological activity;
3) develop inhibitors of pathogenic microorganisms.
Research Statement and Interests Our research focuses on the application of synthetic chemistry to solve biological problems, such as the
isolation and characterization of transient chemical species from the biosynthesis of natural products.
Natural products are an invaluable source of therapeutic agents for human, animal and plant diseases;
however they can also be implicated in the pathogenesis of infectious diseases and cancer.
As chemists we develop simple but innovative methods to investigate Nature’s ways and their evolution. This
knowledge can be then used to our advantage, for instance to engineer bacteria and plants to produce
new and more effective antibiotic and anticancer agents, or to design and prepare synthetic inhibitors of
virulence factors.
Our research addresses these issues and is highly interdisciplinary, as it spans from synthetic and analytical
chemistry, to protein chemistry, structural biology, molecular biology and (bio)activity screening.
Specific research interests are:
1) The development of synthetic probes of natural product biosynthesis.
2) The development of small-molecule inhibitors of biosynthetic processes.
3) Combinatorial biochemistry.
4) The chemistry and the biochemistry of glycosyltransferase enzymes.
5) The chemistry and biology of nitrogen-fixing bacteria and plants.
Selected Publications Tosin, M.*; Smith, L.; Leadlay, P. F. ‘Insights into Lasalocid A Ring Formation by Chemical Chain Termination in vivo’,
Angew. Chem. Int. Ed. 2011, accepted (DOI:10.1002/anie.201106323)
Tosin, M.*; Demdychuk, Y.; Parascandolo, J. S.; Blasco Per, C.; Leeper, F. J.; Leadlay, P. F. ‘In vivo Trapping of
Polyketide Intermediates from an Assembly Line Synthase using Malonyl-Carba(dethia)-N-Acetyl Cysteamines’,
ChemComm 2011, 47, 3460-3462.
Tosin, M.*; Betancor, L.; Stephens, E.; Li, W. M. A.; Spencer, J.B.; Leadlay, P. F. ‘Synthetic Chain Terminators Off-
Load Intermediates from a Type I Polyketide Synthase’, ChemBioChem 2010, 11, 539-546.
Tosin M.*; Spiteller, D.; Spencer J.B. ‘Malonyl carba(dethia)- and Malonyl oxa(dethia)-Coenzyme A as Tools for
Trapping Polyketide Intermediates’, ChemBioChem 2009, 10, 1714-1723.
Further Information http://www2.warwick.ac.uk/fac/sci/chemistry/research/tosin/
+44 (0) 2476 572878
Dr. Alessandro Troisi
PhD (Bologna) Professor of Physical Chemistry
Research Summary Physical/theoretical chemistry, including: electron transport in molecular junctions; organic materials for
electronics; coupling between electronic and nuclear motions in several contexts (spectroscopy, charge
transport); complexity and self-organisation. A broad range of computational chemistry methods is employed but
the focus is on the theories linking computable quantities with experimental observables.
Overview We study various interesting physical properties of molecules
and materials, developing theoretical models and applying
computational methods (quantum and classical). We are
interested in charge transport in organic materials and
molecular junctions, charge transfer reactions and modelling
molecular self-assembly.
Selected Publications Cheung DL, McMahon DP, Troisi A, A realistic description of the charge carrier wavefunction in microcrystalline
polymer semiconductors, J. Am. Chem. Soc. 113, 11179-11186, 2009
Troisi A, Cheung DL, Andrienko D, Charge Transport in semiconductors with multiscale conformational dynamic, Phys.
Rev. Lett. 102, 116602, 2009
Galperin M, Ratner MA, Nitzan A, Troisi A, Nuclear Coupling and Polarization in Molecular Transport Junctions: Beyond
Tunneling to Function, Science 319, 1056-1062, 2008
Troisi A, Prediction of the absolute charge mobility of molecular semiconductors: the case of Rubrene, Advanced
Materials 19, 2000-2004, 2007
Troisi A, Beebe JA, Picraux LB, van Zee RD, Stewart DR, Ratner MA, Kushmerick JG, Tracing electronic pathways in
molecules by using inelastic electron tunneling spectroscopy, Proc. Natl. Acad. Sci. USA 104, 14255-14259, 2007
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/computationalchemistry/troisi/
+44 (0) 2476 523228
In a recent paper published on JACS we
showed how to compute the wavefunction
of charge carrier in partially ordered
semiconducting polymers [53]. This is one of
the crucial step to describe transport is
polymeric semiconductors incorporating the
chemical detail and going beyond the
phenomenological model currently in use.
Research Charge Transport in Organic Semiconductors
One of the greatest challenges of material science is to build
a wide range of organic materials for application in
electronics. These include light emitting diodes for displays
and lighting, and thin film transistors for cheap circuits. Good
materials for organic electronics should have high charge
mobility, but the factors limiting the charge mobility are not
well understood for this class of compounds. We investigate
the theory of charge transport in ordered organic, trying to
adapt standard computational methods and developing
new transport models. We recently suggested that the proper
mechanism to describe charge transport in organic crystal is
diffusion limited by thermal off-diagonal disorder [28]. Under
the funding of EPSRC these concepts are currently extended
to the study of semiconducting polymers.
Prof. Pat Unwin
BSc (Liverpool) MA, DPhil (Oxon), DSc (Warwick)
Professor of Chemistry
Research Summary We develop new and unique techniques that can visualise interfacial processes and phenomena that are difficult to see
with other approaches. From electrocatalysis to living cells, from the growth of crystals and minerals to the function of
new materials, such as carbon nanotubes and graphene, we seek to discover new aspects of interfacial processes and
new interfacial phenomena that have not been observed before. Our philosophy is to think creatively and to do
imaginative experiments, coming up with new instruments, applications and analysis in a multidisciplinary environment.
As well as uncovering fundamental processes, our research is of considerable interest to world-leading companies with
whom we have partnerships.
Research Our research seeks to develop and apply new paradigms for interfacial processes which are of widespread
fundamental and practical importance across the whole of science. Our approach is multidisciplinary, involving a large
and diverse team with a variety of skills in the chemical, physical and life sciences, and involves the development of
leading edge high resolution quantitative imaging techniques which are used to investigate a diversity of processes - for
example: cell-membrane transport (biomimetic models and live cells); the growth of crystals, minerals and biominerals;
and electrode reactions (e.g. at carbon nanotubes, graphene and in electrocatalysis), among many possible
applications. When appropriate, our experimental work is underpinned by modelling of mass transport and chemical
reactivity. We are very well funded and have an impressive multidisciplinary infrastructure, further enhanced by key
collaborations, including several state of the art AFMs, two laser scanning confocal microscopes, and many unique high
resolution electrochemical imaging workstations which we have developed for which we are world-leading.
Selected Publications Evanescent wave cavity-based spectroscopic techniques as probes of interfacial processes
M. Schnipering, S. R. T. Neil, S. R. Mackenzie & P. R. Unwin, Chem. Soc. Rev., 2011, ASAP (DOI: 10.1039/C0CS00017E ,
Tutorial Review)
Scanning Electrochemical Microscopy as a Quantitative Probe of Acid-Induced Dissolution: Theory and Application to
Dental Enamel
C-A. Mcgeouch, M. A. Edwards, M. Mbogoro, C. Parkinson & P. R. Unwin, Anal. Chem., 2010, 82 (22), 9322–9328.
Localized High Resolution Electrochemistry and Multifunctional Imaging: Scanning Electrochemical Cell Microscopy
N. Ebejer, M. Schnippering, A. W. Colburn, M. A. Edwards & P. R. Unwin, Anal. Chem., 2010, 82 (22), 9141–9145.
Probing Redox Reactions of Immobilized Cytochrome c Using Evanescent Wave Cavity Ring-Down Spectroscopy in a
Thin-Layer Electrochemical Cell
H. V. Powell, M. Schnippering, M. Cheung, J. V. Macpherson, S. R. Mackenzie, V. G. Stavros and P. R. Unwin,
ChemPhysChem, 2010, 11(13), 2985-2991.
Intermittent Contact−Scanning Electrochemical Microscopy (IC−SECM): A New Approach for Tip Positioning and
Simultaneous Imaging of Interfacial Topography and Activity
Kelvey, M. A. Edwards and P. R. Unwin, Anal. Chem., 2010, 82 (15), 6334-6337
Fabrication of Versatile Channel Flow Cells for Quantitative Electroanalysis Using Prototyping
M. E. Snowden, P. H. King, J. A. Covington, J. V. Macpherson and P. R. Unwin, Anal. Chem., 2010, 82(8), 3124–3131.
Kinetics of Porphyrin Adsorption and DNA-Assisted Desorption at the Silica−Water Interface
M. Zhang, H. V. Powell, S. R. Mackenzie and P. R. Unwin, Langmuir, 2010, 26(6), 4004-4012.
Electron transfer kinetics at single-walled carbon nanotube electrodes using scanning electrochemical microscopy
I. Dumitrescu, P. V. Dudin, J. P. Edgeworth, J. V. Macpherson and P. R. Unwin, J. Phys. Chem. C, 2010, 114, 2633-2639.
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/physicalchemistry/unwin/
www.warwick.ac.uk/electrochemistry
+44 (0) 2476 523264
Our research is supported by the
Euopean Research Council
Frontier Research Programme
(2010-15), the EPSRC and many
multinational companies (e.g.
Unilever, Lubrizol, Syngenta, GSK,
BP, E6) and we have a close
partnership with the UK's National
Physical Laboratory.
Prof. Richard I. Walton
MA (Oxon) PhD (Reading) CChem MRSC
Professor of Inorganic Chemistry
Research Summary Development of new synthetic methods for the production of novel inorganic materials. Control of crystal
chemistry and crystal form in one step synthesis for tuning the properties of complex materials. Transition-
metal oxide materials with properties that may be applied in electronic and catalytic applications. Porous
materials and their properties. Understanding the crystallisation of solid-state materials using novel in-situ
probes, particularly time-resolved powder diffraction. Characterisation of the solid-state using powder X-ray
diffraction. Use of synchotron X-ray and neutron scattering and spectroscopy methods at central facilities.
Research Our research lies in the interdisciplinary area of solid-state materials chemistry. We are interested in the
synthesis of inorganic solids, their structural characterisation and measurement of their properties. We
actively collaborate with industry to investigate applications of the materials we prepare: for example, with
Johnson Matthey plc, Gyproc (part of Saint Gobain) and Reckitt Benckiser, and this has lead to the
discover of new materials with application in catalysis andin fuel cells. Structural characterisation is
performed in house using powder X-ray diffraction (including high temperature and under reactive gases),
thermal analysis, and electron microscopy (in collaboration with the Department of Physics at Warwick).
We also make extensive use of central facilities for structural characterisation, including the DIAMOND (UK)
and ESRF (France) synchrotron facilities, and the ISIS (UK) and ILL (France) neutron sources.
Four areas are currently under investigation:
Materials Synthesis
Transition-Metal Oxide Materials
Zeolites and their Analogues
Metal Organic Framework Materials (MOFs)
Selected Publications Structures of Uncharacterised Polymorphs of Gallium Oxide from Total Neutron Diffraction H.Y. Playford, A. C. Hannon,
E.R. Barney, and R.I. Walton, Chem. Eur. J. 2013, 19, 2803–2813.
Bismuth Iridate Oxygen Evolution Catalyst From Hydrothermal Synthesis K. Sardar, S.C. Ball, J. Sharman, D. Thompsett, J.M.
Fisher, R.A.P. Smith, P.K. Biswas, M.R. Lees, R.J. Kashtiban, J. Sloan, and R.I. Walton, Chem. Mater. 2012, 24, 4192–4200
“Liquid-Phase Adsorption and Separation of Xylene Isomers by the Flexible Porous Metal-Organic Framework MIL-53(Fe)”
R. El Osta, A. Carlin-Sinclair, N. Guillou, R.I. Walton, F. Vermoortele, M. Maes, D. de Vos and F. Millange, Chem. Mater.
2012, 24, 2781–2791.
“Hierarchically Structured Ceria-Silica: Synthesis and Thermal Properties” P.W.Dunne, A.M. Carnerup, A. Węgrzyn, S.
Witkowski, and R.I. Walton, J. Phys. Chem. C 2012, 116, 13435–13445
Structural Variety in Iridate Oxide and Hydroxides from Hydrothermal Synthesis
K. Sardar, J. Fisher, D. Thompsett, M.R. Lees, G. J. Clarkson, J. Sloan, R.J. Kashtiban and R.I. Walton, Chem. Sci. 2011, 2,
1573 - 1578
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/materialschemistry/walton/
+44 (0) 2476 523241
Further Information
http://www2.warwick.ac.uk/fac/sci/chemistry/research/syntheticchemistry/wills/
+44 (0) 2476 523260
Prof. Martin Wills
BSc, Chemistry, Imperial College, D.Phil (Oxon), CChem,
FRSC
Professor of Organic Chemistry
Research Summary Research in the group is focussed on organic and organometallic chemistry with a particular focus on asymmetric
catalysis and the total synthesis of complex target molecules.
Research Key areas of research include:
Organometallic asymmetric catalysis of organic reactions and, in particular, asymmetric transfer and high
pressure hydrogenation of ketones and imines.
Novel synthetic methodology for complex molecule synthesis.
Organocatalysis of organic reactions and the study of enzymatic mechanisms of asymmetric catalysis.
Enzyme inhibitors and mechanistic studies of enzymatic transformations.
Recent Selected Publications 'Asymmetric Reduction of Diynones and the Total Synthesis of (S)-Panaxjapyne A', Zhijia Fang and Martin Wills, Organic Letters, 2014, 16, 374-377.
'Direct Formation of Tethered Ru(II) Catalysts Using Arene Exchange', Rina Soni, Katherine E Jolley, Guy J. Clarkson and Martin Wills, Org. Lett. 2013, 15, 5110–5113.
'Structure and Mechanism of Acetolactate Decarboxylase', Victoria A. Marlow, Dean Rea, Shabir Najmudin, Martin Wills, and
Vilmos Fülöp, ACS Chemical Biology, 2013, 8, 2339-2344.
’Dissociation and hierarchical assembly of chiral esters on metallic surfaces.’ Ben Moreton, Zhijia Fang, Martin Wills and Giovanni
Costantini, Chem. Commun. 2013, 49, 6477-6479.
“Synthesis and asymmetric hydrogenation of (3E)-1-benzyl-3-[(2-oxopyridin-1(2H)-yl)methylidene]piperidine-2,6-dione”, A. A. Bisset, A. Shiibashi, A. Dishington, T. Jones, G. J. Clarkson, T. Ikariya, M. Wills' Chem. Commun. 2012, 48, 11978 - 11980
“Application of Ruthenium Complexes of Triazole-Containing Tridentate Ligands to Asymmetric Transfer Hydrogenation of
Ketones”, Tarn C. Johnson, WIlliam G. Totty and Martin Wills, Organic Letters, 2012, 14, 5230–5233.
“Application of Tethered Ruthenium Catalysts to Asymmetric Hydrogenation of ketones, and the Selective Hydrogenation of
Aldehydes”, K. E. Jolley, A.Zanotti-Gerosa F. Hancock, A. Dyke, D. M. Grainger, J. A. Medlock, H. G. Nedden, J.J. M. Le Paih, S. J. Roseblade, A. Seger, V. Sivakumar, D. J Morris and M. Wills, Adv. Synth. Catal. 2012, 354, 2545-2555.
Synthetic Organic Chemistry and Asymmetric Catalysis. Examples of transformations we have studied are highlighted below:
Sukhjit Takhar
Postgraduate Research Coordinator
Department of Chemistry
University of Warwick
Coventry
CV4 7AL
www.chem.warwick.ac.uk chem-postgraduate @warwick.ac.uk
