Molecular Modelling for Organic Chemistry

A course of seven lectures and one problem class given by
Henry Rzepa,
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 structures.

Course Aims

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

  1. Structure Based Drug Design at VSMS
  2. Computational Chemistry Library
  3. Computer Based Training in Chemistry (German Language)
  4. A Visual Guide to Molecular Model Types and Rendering Techniques
  5. On line MOPAC Modelling Course
  6. CAUT Computational Chemistry Project including many computational chemistry teaching modules
  7. The CMC Modelling Guide
  8. Practical Ab Initio Quantum Chemistry Course at ETH
  9. ChemLand, including programs for Wavefunction Visualisation
  10. Visit an on-line Computational Chemistry Conference

(c) H. S. Rzepa, 1995-1998. No reproduction rights granted to this material.