COMP 285 |
| Sampling a variety of conformations of a protein is important for understanding the energetics of its structure. Due to the presence of many degrees of freedom, steric clashes present a major hurdle of randomly traversing conformational space efficiently. When sampling the energy surface using a Metropolis criterion, how one generates a new trial structure has a significant impact on whether the structure will be accepted. We propose a novel algorithm that involves randomly shrinking side-chains in order to sample more diverse dihedral distributions, and influence local environments with out major disruption of global structure. The main focus of this work is to generate structures with increased sampling diversity while searching for global minima. |
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Poster Session
6:00 PM-8:00 PM, Tuesday, 12 September 2006 Moscone Center -- Hall D, Poster
Sci-Mix
Division of Computers in Chemistry |