Time resolved molecular dynamics calculations produce an ensemble of conformations. Some of these structures are more probable than other. Eliminating structures with low probability and grouping more probable structures into families produces a structural subset that represent most relevant molecular conformations. These conformations are good targets for drug design. I am developing a set of programs that will statistically reduce an ensemble of conformations into a group of relevant families. This technique will allow the most likely conformation in an ensemble to be determined. The most likely structure of a molecule is valuable for drug design. The average structure of a molecular ensemble contains the structural information of the entire ensemble and may not represent a conformation that has any physiological relevance. The most probable structure represents a conformation that the molecule will adopt most of the time and may be a better target for drug design. These programs will be written in C and C++ using the development tools available in the Computer Graphics Lab.
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