Arjun Saha

1700 N Walnut St, Bloomington, IN, 47404

812-345-2115 asaha@indiana.edu

QUALFICIATIONS SUMMARY

A computational chemist with a research emphasis on developing fragment-based quantum mechanical methods

for large biomolecules

Author on 7 peer-reviewed scientific publications, including 5 as first author, with 4 more in to be submitted

Expertise in multiple programming languages

PhD completion expected in May, 2016 under Prof. Krishnan Raghavachari

EDUCATION

Ph.D. Chemistry, Indiana University Bloomington, May 2016 Major: Computational & Physical Chemistry (GPA: 3.7) Minor: Materials Chemistry

Masters of Science, Chemistry, North Bengal University, India, August 2008 Physical, Organic and Inorganic Chemistry (Grade: A+)

Bachelors of Science, Chemistry, North Bengal University, India, August 2006 Major: Chemistry, Minor: Mathematics and Physics (Grade: A)

EXPERIENCE

Summer R&D Intern at Eli Lilly, Lilly Biotechnology Center, San Diego, Summer 2015

Primarily engaged in developing methodology for calculating chemical shift perturbations to help arrive at

protein-NMR derived binding mode determinations.

Investigated the unambiguous impact of substituent functionalization on tautomeric preferences in small drug

molecules.

Wrote Perl scripts to facilitate quantum mechanical conformational & dihedral analyses of small drug molecules

on a high performance cluster.

Gained exposure to screening and evaluation of conformations and energetics of potential drug candidates.

Graduate Research Assistant, Chemistry Department, Indiana University, Bloomington, 2012 ̶ Present

Contributed in developing fragment-based quantum chemical models for large biomolecular and non-bonded

cluster systems.

Gained experience in applying protocols for achieving tractable scaling for high accuracy ab initio methods.

Contributed in developing and applying multilayer fragmentation approaches with multiple levels of theory using

a generalized hybrid energy expression to predict accurate energies of large proteins.

Design and characterization of catalysts relevant to alternative energy resources, by investigating structure-

reactivity relationship using Density Functional Theory in a close collaboration with an experimental research

group.

Involved in supervising several undergraduate and graduate researchers in solving problems related to software,

programming languages and scientific data analysis.

Associate Instructor, Chemistry Department, Indiana University, Bloomington, August 2011 ̶ May 2012

Taught both Undergraduate and graduate chemistry classes and laboratories. Took part in every aspect of teaching and discussion.

Research Associate, Indian Institute of Technology (IIT) Bombay, India, 2009 ̶ 2011

Designed and investigated the magnetic interactions in molecular systems (using QM calculations) relevant to

optical information processing devices.

Involved in extensive use of TDDFT (Time-dependent Density Functional Theory) techniques to characterize

excited states of several ferro-magnetic and anti-ferromagnetic materials.

Involved in teaching undergraduate and graduate chemistry courses.

AWARDS

Robert & Marjorie Mann Fellowship, Indiana University, August 2015.

Gill Velocity Fellowship, The Johnson Center of Entrepreneurship and Innovation, Indiana University, March 2015.

246th ACS (American Chemical Society) Travel Award, Indiana University, September 2014.

CSIR National Eligibility Test for Junior Research Fellowship, India, September 2010.

GATE (Graduate Aptitude Test in Engineering) Fellowship, India, February 2009.

SELECTED SKILLS & TECHNIQUES

Scientific: Computational chemistry software (Gaussian, Molpro, MOE), Quantum mechanics, Density functional theory,

Fragment-based Quantum chemistry, Molecular dynamics simulation, Catalysis, Reaction mechanisms, Data handling,

Structure based drug design, Docking, Openeye, Physical organic chemistry.

Computer Skills: PERL, Python, FORTRAN 95, C++, MATLAB, Ruby on Rails, UNIX/LINUX environment, Git.

Miscellaneous: Web Development, Microsoft office, Problem solving, Analytical, leadership, Collaboration, Team work.

PUBLICATIONS

11. Arjun Saha and Krishnan Raghavachari, “Electrostatically Embedded Molecules-In-Molecules (EE-MIM): Effect of

charge embedding on fragmentation strategies to investigate weak interactions in proteins.” Journal of Chemical Theory

and Computation (In preparation).

10. Arjun Saha, Corrine Kumar and Krishnan Raghavachari, “Investigation of Active Sites in Molybdenum Sulfide (MoS2)

Surface using Density Functional Theory Calculations” Journal of Chemical Physics (To be submitted).

9. Manisha Ray, Arjun Saha, Krishnan Raghavachari and Caroline C. Jarrold “Hydrogen Evolution from Water using

Molybdenum Oxide Clusters: DFT Modeling of a Complete Catalytic Cycle” Journal of American Chemical Society

(To be submitted).

8. Arjun Saha and Krishnan Raghavachari, “Grid-Adapted-Manybody-Analysis (GAMA): A Black-box Fragment-based

Quantum Chemistry Method for Calculation of Large Molecular Systems” Journal of Chemical Theory and

Computation (To be submitted).

7. Arjun Saha and Krishnan Raghavachari, “Analysis of Different Fragmentation Strategies on Variety of Large Peptides:

Implementation of Low Level of Theory in Fragment-based Methods can be a Crucial Factor” Journal of Chemical

Theory and Computation, 2015, 11, 2012.

6. Krishnan Raghavachari and Arjun Saha, “Accurate Composite Quantum Chemical Models for Large Molecules”

Chemical Reviews, 2015, 115, 5643.

5. Manisha Ray, Sarah Waller, Arjun Saha, Krishnan Raghavachari and Caroline Jarrold, “Comparative Study of Water

Reactivity of Mo2Oy‾ and W2Oy

‾ Clusters: A Combined Experimental and Theoretical Investigation”, Journal of

Chemical Physics, 2014, 141, 104310.

4. Arjun Saha and Krishnan Raghavachari, “Electronic Structures and Water Reactivity of Mixed Metal Sulfide Clusters”

Journal of Chemical Physics, 2014, 141, 074035.

3. Arjun Saha and Krishnan Raghavachari, “Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large

Water Clusters” Journal of Chemical Theory and computation, 2013, 10, 58.

2. Arjun Saha and Krishnan Raghavachari, “Hydrogen Evolution from Water through Metal Sulfide Reactions” Journal

of Chemical Physics, 2013, 139, 204301.

1. Arjun Saha, Iqbal A. Latif and Sambhu N. Datta, “Photoswitching Magnetic Crossover in Organic Molecular Systems”

Journal of Physical Chemistry A, 2011, 115, 1371.

PRESENTATIONS

Calculated Chemical Shift Perturbations (CSP’s) for NMR-derived Binding Poses: Integrating Computational Efforts

with Experimental Results in Drug Discovery, Internship presentation at Lilly Biotechnology Center, San Diego, August

2015.

The Velocity Conference, March 2015, Silicon Valley, San Francisco, CA, March 2015.

Fragment-based Quantum Chemistry and Catalysis of Transition Metal Oxide/Sulfide Clusters, PhD candidacy

presentation, Department of Chemistry, Indiana University, Bloomington, October 2013.

Development of Accurate Quantum Chemical Methods for Large Molecules, 246th American Chemical Society

Meeting, Indianapolis, IN, September 2013.

Quantum Chemistry for large molecular systems, 246th American Chemical Society Meeting, Prestigious Scimix Poster

Presentations, Indianapolis, IN, September 2013.

Computational and Theoretical Investigations of Electronic Structures and Reactivity of Small Metal Sulfide Clusters

and their Application to Surface Chemistry, Midwest Theoretical Chemistry Conference, University of Illinois, Urbana-

Champaign, IL, June 2013.

Quantum Dots: An Emerging Class of Nanomaterials, Department of Chemistry, IIT Bombay, India, August 2010.

Chemical Graph Theory, MSc final project presentation, Department of Chemistry, North Bengal University, India,

June 2008.