Molecular Modelling for Organic Chemistry
A course of seven lectures and one problem class given by
at the Department of Chemistry, Imperial College.
Suggested text: A. R. Leach, Molecular Modelling. Principles and Applications. Longman,
1996. Also Oxford Chemistry Primer on Computational Chemistry,
written by Grant and Richards (number 29).
Simple Definition of Molecular Modelling
Molecular modelling is a technique for deriving, representing and manipulating the structures
and reactions of molecules, and those properties that are dependent on these three dimensional
The lecture course aims to introduce in a simple way the hierarchy of computational modelling
methods used nowadays as standard tools by organic chemists for
searching for, rationalising and predicting structure
and reactivity of organic, bio-organic and organometallic molecules. The emphasis will
be on helping to develop a feel for the correct "tool" to use in the context of
a typical problem in structure, activity or reactivity, by describing the limitations
and strengths of each method.
[Overview|Case Studies 1-3|Case Studies 4-6|]
Background and Supplemental Information
- Structure Based Drug Design at VSMS
- Computational Chemistry Library
- Computer Based Training in Chemistry (German Language)
- A Visual Guide to Molecular Model Types and Rendering Techniques
- On line MOPAC Modelling Course
- CAUT Computational Chemistry Project including many computational chemistry teaching modules
- The CMC Modelling Guide
- Practical Ab Initio Quantum Chemistry Course at ETH
- ChemLand, including programs for Wavefunction Visualisation
- Visit an on-line Computational Chemistry Conference
(c) H. S. Rzepa, 1995-1998. No reproduction rights granted to this material.