Cavendish Laboratory (TCM), Madingley Road, Cambridge,
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.