Summary

The remaining sections of this report may be summarised as follows:

1. Computational Techniques

   An overview of DFT, the Kohn-Sham energy functional and the direct minimisation techniques used is given. The techniques used in their application in aperiodic systems are also discussed.

2. Preliminary Investigations

   Brief initial studies of Thymine and in order to determine the approximate accuracy of the calculations are described.

3. Acetylcholine: A Validation Study

   An investigation of the conformational energy map of acetylcholine in order to validate the methods used is described and the results discussed.

4. Proposed Investigation of Cytochrome P450

   The anticipated future course of study is outlined and motivated.

5. Conclusion

   A summary of this report is given and the results achieved are presented and conclusions drawn.