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.

Agency
National Institute of Health (NIH)
Institute
National Center for Research Resources (NCRR)
Type
Biotechnology Resource Grants (P41)
Project #
5P41RR001081-24
Application #
6456783
Study Section
Project Start
2001-07-01
Project End
2003-08-31
Budget Start
Budget End
Support Year
24
Fiscal Year
2001
Total Cost
$273,230
Indirect Cost
Name
University of California San Francisco
Department
Type
DUNS #
073133571
City
San Francisco
State
CA
Country
United States
Zip Code
94143
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