This report has described the preliminary and validatory work that was necessary prior to undertaking more speculative studies of biological systems and outlined a course for future investigations.
Chapter 2 outlined the theoretical basis upon which the calculations are based and the special techniques that are used in the application of these to molecules.
The initial studies performed in order to investigate the accuracies that could be obtained and to gain experience using the CASTEP code were described in Chapter 3. These proved to be good experience and provided encouraging early results.
Chapter 4 detailed a more substantial study of the energetics of the acetylcholine molecule. The results achieved here were in good agreement with experiment indicating that the approach being used was sound.
Finally Chapter 5 laid out the proposed future investigation of the mechanism of action of Cytochrome P450, using the total energy pseudopotential method in the investigation of an important field in pharmacology.