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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 **

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### Abstract:

*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