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· COMP Symposium Grid · COMP Session Listing |
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| COMP | Sunday, March 13, 2005 | ||
Oral | |||
General Oral - Molecular Mechanics and Simulation | |||
| Organizer: | Wendy D. Cornell | ||
| 12 | BioSimGrid: A distributed database for the storage and analysis of biomolecular computer simulations Jonathan W Essex, Stuart E Murdock, Robert J Gledhill, Kaihsu Tai, Muan Hong Ng, Steve Johnston, Bing Wu, Hans Fangohr, Paul Jeffreys, Simon Cox, Mark Sansom | ||
| 13 | Binding energy calculation for FKBP receptor and ligands by generalized BAR method Hideaki Fujitani, Yoshiaki Tanida, Masakatsu Ito, Michael R. Shirts, Christopher D. Snow, Guha Jayachandran, Vijay S. Pande | ||
| 14 | Coupled reference interaction site model (RISM)/simulation approach for free energy of solvation Holly Freedman, Thanh N. Truong | ||
| 15 | Computational strategy for binding of phenylalanine analogs in phenylalanyl-tRNA synthetase Peter Michael Kekenes-Huskey, Ismet Caglar Tanrikulu, Victor Wai Tak Kam, Nagarajan Vaidehi, William A. Goddard III | ||
| 16 | Computational study of IAG-nucleoside hydrolase: Determination of the preferred ground state conformation and the role of active site residues Devleena Mazumder Shivakumar, Thomas C. Bruice | ||
| 17 | Intermolecular potentials of mean force of amino acid side chain interactions in aqueous medium Sergio A. Hassan | ||
| 18 | Prediction of protein geometry and stability changes for arbitrary single point mutations Andrew Bordner, Ruben Abagyan | ||
| 19 | Side-chain conformational changes on ligand binding: An analysis of the PDB Francesca Toschi, Andrew R. Leach, Paul Bamborough, Jonathan W Essex | ||
| 20 | Small-system effects in molecular dynamics simulations Randall B. Shirts, Scott R. Burt, Aaron M. Johnson | ||
| 21 | Sub-microsecond conformer transitions of protein inhibitor, fasciculin to acetylcholinesterase Jennifer Bui, J Andrew McCammon | ||
| 22 | A gating mechanism proposed from a 15 nanosecond simulation of a complete human alpha-7 nicotinic acetylcholine receptor model Richard James Law, J. Andrew McCammon, Richard Henchman | ||
| 23 | A comparison of MacroModel methodologies for ligand conformation generation John C. Shelley | ||
General Oral - Molecular Mechanics and Simulation -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing