Molecular Modelling
Dr.
Adrian Mulholland W223
Course outline:
· The role of
molecular modelling
· Review of
electronic structure methods (ab initio and semiempirical molecular orbital
calcualtions; density-functional based methods).
· ‘Molecular
mechanics’ (empirical potential functions)
· Limitations of
standard molecular mechanics methods, and extensions combined QM/MM methods
· Exploring the
potential energy surface: energy minimization, and transition state
optimization
· Normal mode
analysis (calculation of harmonic vibrations)
· Lattice dynamics
for solid state modelling
· Molecular
simulation: molecular dynamics and Monte Carlo simulation methods
· Calculation of
molecular properties from simulations.
· Applications of
molecular modelling to study enzyme mechanisms, protein folding, catalysis and
drug design.
Molecular
Modelling. Principles and Applications, A.R. Leach, Longman, 1996 (2nd
edition, 2001).
Chemical
Kinetics and Dynamics, J.I. Steinfeld, J.S. Francisco and W.L.
Hase, Prentice Hall, 1989.
Physical
Chemistry, P.W. Atkins, OUP.
Computational
Chemistry, G.H. Grant and W.G. Richards, Oxford University
Press (OUP Primer).