NOVEL-APPROACH FOR COMPUTING THE GLOBAL MINIMUM OF PROTEINS .1. GENERAL CONCEPTS, METHODS, AND APPROXIMATIONS

I introduce a novel way to compute the region where the global minimum of a protein is located. The method is not impeded by the vast number of local minima on the protein's energy hypersurface. Despite practical computational considerations that require approximations, the global search property can be retained via well-defined and improvable computational strategies. Notable among these is an extremely fast analogue of simulated annealing. I focus on the essential many-variable case and sketch the practical implementation and consequences of two approximation limits of the new method. A comparison with current simulation methods confirms the computational validity and superiority of the proposed approach. One of its most important advantages is that it provides explicit probability density distribution for the location of the global energy minimum.