COMP 84 |
| Motions in biological molecules can occur on timescales beyond those accessible to molecular dynamics simulations, and algorithms that enhance conformational sampling are therefore of considerable interest. Reversible Digitally Filtered Molecular Dynamics (RDFMD) is able to enhance sampling by amplifying the low frequency motions as a simulation evolves. In this presentation, methods to optimise the performance of RDFMD are described, and applications of this approach to enhancing the conformational motion in E. coli dihydrofolate reductase, T4 lysozyme, and HIV-1 protease, are described. |
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General Oral - Molecular Mechanics and Simulation
1:20 PM-5:20 PM, Monday, 14 March 2005 Convention Center -- Room 2, Oral
Division of Computers in Chemistry |