Practical Protein Chemistry - A. Darbre 1989

Prediction of Peptide and Protein Conformation
An Arsenal of Modern Theoretical Methods

The aforementioned difficulties associated with The Use of simplified Methods can be fully overcome thanks to the powerful techniques available to theoreticians. The diagram in Fig. 21.1 illustrates these techniques, as well as the physical principles underlying the methods under consideration. These principles are presented in the form of accepted approximations listed in the vertical Column on the left side of Fig. 21.1. The most orthodox theoreticians, such as Dirac, believe that every problem should be solved rigorously, even if it is impossible to obtain a practically meaningful result within a reasonable time. In reality, however, there is no single rigorous universal method; instead, there are several, or at least one method, that allow one to reach the required level of approximation. Nevertheless, theoreticians continue to search for more accurate methods so that applied problems can be solved with an even better approximation. It is important to be able to distinguish between an “exact” solution and one attainable by means of an existing method, especially since techniques that are very costly today will become entirely routine tomorrow. To a large extent, this depends on advances in computer technology.

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FIG. 21.1. Interrelationships between various physical calculation methods.