hub@gwdg.de

Jochen Hub

Computational Molecular Biophysics Group

Computational biophysics:concepts and methods

http://cmb.bio.uni-goettingen.de/

Lectures 1 & 2: Quantum Chemistry

Thursday, April 18, 13

Before we start

• Time? 16:00 or 16:15 ?

• Access to CIP-Pool of physics faculty. -> Paper forms to fill out

• Practicals currently booked in Cip-Pool 1. Move to Seminar Room 1?

Thursday, April 18, 13

Schedule

Exams in weeks 30 and 32: • July 23, 24, 25• August 5, 6, 7, 8

Thursday, April 18, 13

Only an overview...

Books on quantum chemistry

• Szabo and Ostlund: Modern Quantum Chemistry

• Leach: Molecular Modelling

• Jensen: Introduction to Computational Chemistry

Thursday, April 18, 13

Observe while it happens: bacteriorhodopsincatching the photo-isomerization of retinal in the act

bR: multiconfigurational QM/MM MD strajectoryThursday, April 18, 13

Observe while it happens: bacteriorhodopsincatching the photo-isomerization of retinal in the act

bR: multiconfigurational QM/MM MD strajectoryThursday, April 18, 13

Radiation damage: UV absorption in DNAthymine dimerization

base stack (TT)

diabatic surface hop

CASSCF(8,8)/6-31G

Simulations conducted by G. GroenhofThursday, April 18, 13

Radiation damage: UV absorption in DNAthymine dimerization

cell dead?

mutation?

Thursday, April 18, 13

Radiation damage: UV absorption in DNAthymine dimerization

cell dead?

mutation?

Thursday, April 18, 13

Chemistry on a computerchemical reactionssubstitution

transition statereactant product

0 kJ/mol 17 kJ/mol -204 kJ/molCl-

65 kJ/mol -181 kJ/mol0 kJ/molBr-

FF-

understand & predict

Thursday, April 18, 13

building blocks

theoretical foundationselectrostatic interactions: Coulomb’s law

electrons (-)

nuclei (+)

properties to calculate

quantum mechanics: Schrödinger equation

dynamic: trajectories, thermodynamics

static: reaction energy, structure, spectra

Physics of chemistry

Thursday, April 18, 13

Atomic orbitalsn=1 n=2 n=3 n=4 n=5 n=6 n=7 n=7 n=8 n=9

l =0m=0

l =1m=0

l =1m=1

l =2m=0

l =2m=1

http://www.orbitals.com/orb/orbtable.htm

Complete set: any function can be exapanded in : (r, ✓,�)

�(r, ✓,�) =X

i

X

n=1

n�1X

l=0

m=+lX

m=�l

cinlm nlm(r, ✓,�)

Thursday, April 18, 13