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The Application of Total Energy Pseudopotential Calculations to Biological Molecules: First Year Report

Matthew Segall

Cavendish Laboratory (TCM), Madingley Road, Cambridge, CB3 0HE



This report outlines preliminary investigations of the application of ab initio quantum mechanical calculations based on density functional theory to biological systems. The application of first principles quantum mechanical techniques to systems of an interesting scale to molecular biologists has only recently become possible. This offers numerous benefits in the development of pharmaceuticals, among other pursuits, as the mechanisms of many interactions may be modelled accurately for the first time.

An overview of density functional theory and its application to molecular calculations is given and early validation work is described on thymine and . A detailed investigation of the energetics of the acetylcholine molecule is presented in which the applications of the techniques described are studied.

The results of these validation studies are in good agreement with experimental data. This indicates that the use of these techniques in modelling biological molecules is both valid and useful.

The report is concluded by an outline of intended future research on the mechanism of action of the Cytochrome P450 family of enzymes. This is an important area of research in toxicology and it is hoped that the application of these modeling techniques will aid progress in this field.

Mr. Matthew D. Segall
Fri Jul 21 15:33:30 BST 1995