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The results presented in this chapter indicate that the methods used provide a valid technique for the analysis of bio-organic systems. In particular the value of ionic relaxation in the analysis of such systems is highlighted by the radical difference between the characters of the static and relaxed energy maps.

There are numerous discrepancies between the energy maps calculated here and those produced by semi-empirical techniques in papers such as [14], [15] and [12] which in many cases do not agree with one another. Some of these may be attributed to differences in the conformations upon which the calculations are based. A major source of error in these studies must be in the neglect of the effect of relaxation of the molecular structure. The steric interactions between ions will mask the energy due to the rotation about the bonds in question and obscure the results. Thus energies calculated for conformations significantly different from the chosen initial geometry will be in error. The ultimate test must be against experimental data which agree favourably with the results obtained in this study.

The ability to produce accurate electron density distributions for biological molecules will be invaluable in future work. This will allow the mechanism of many processes to be observed computationally in turn allowing results to be explained and predicted.

It would be useful to increase the resolution of the calculated energy maps in order to better define their features and it is hoped that this will be possible in the future. When this is completed it is hoped to submit this work for publication as it represents an important test of the computational methods used. Calculations of this type could provide an important tool to molecular biologists and pharmacologists.

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