The Australian Computational Chemistry via the Internet Project

Basic Molecular Modelling

Contents:

1. Introduction
2. Visualisation
   • From 2D diagrams to 3D structures
   • Large molecules
     • The crystal structure of triacylglycerol lipase
     • Displaying Properties of triacylglycerol lipase
     • The Active Site of triacylglycerol lipase
3. Data for molecular modelling
   • Amino acids
4. Crystallographic data
   • The unit cell
   • Assessing crystallographic data
5. Co-ordinate systems
6. Torsion angles
   • Ethane torsion angle study
7. Stereochemistry
   • The 3D arrangement of atoms
   • 2-dimensional diagrams
   • Isomers
   • Enantiomers and Diastereomers
   • Visualisation of enantiomers exercises; 1 chiral centre
   • Visualisation of enantiomers exercises; multiple centres
   • Molecular configurations
   • Fischer projections
   • Prochirality
8. Glossary
9. Bibliography
10. Comments survey

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This module was produced by The Australian Computational Chemistry Via the Internet Project Team, and is copyright.

Project team: Brian Salter-Duke (Northern Territory University), Margaret Wong (Swinburne University of Technology), Ted Lloyd (Victoria College of Pharmacy, Monash University), Brian Yates (University of Tasmania) and Graeme Cross (Research Associate for the project based at Swinburme University of Technology)