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· COMP Symposium Grid · COMP Session Listing |
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| COMP | Monday, March 14, 2005 | ||
Sci-Mix | |||
Sci-Mix | |||
| Organizer: | Wendy D. Cornell | ||
| 142 | SAESAR: Shape and electrostatics in structure activity relationships Norah E. MacCuish, Anthony Nicholls, John D. MacCuish | ||
| 143 | Efficient charges: Optimal ligand charges for binding that might actually work Anthony Nicholls, Sharangdhar Phatak, Glen E. Kellogg | ||
| 145 | Structure-based design, molecular modeling and biophysical studies of conformation adopted by tetrapeptides with inhibitory activity for thrombin Cristina Clement, Janet Gonzalez, Rafael Alcantara, Manfred Philipp | ||
| 148 | Three for three: De novo design of multiple novel chemotypes of T-type calcium channel blockers Daniel L. Cheney, Jon J. Hangeland, Todd J. Friends, Paul C. Levesque | ||
| 152 | Ab initio protein loop prediction in internal coordinate space Jianghong An, Maxim Totrov, Ruben Abagyan | ||
| 153 | Characterization of drug and drug carrier interactions by using computational chemistry and X-ray crystallography Lingyun Xiao, Ronald R. Burnette, Ilia A. Guzei | ||
| 161 | Modeling human K+ channel and exploring ligand binding using molecular dynamics Fredrik Österberg, Johan Åqvist | ||
| 169 | Protein ensemble docking: Comparison of fixed charge and polarizable forcefields in scoring Luciano Mueller, Daniel L. Cheney | ||
| 177 | Quantitative structure–activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining Jose Luis Medina-Franco, Alexander Golbraikh, Rafael Castillo, Alexander Tropsha | ||
| 180 | A crystal force field: Evaluation of short-range intermolecular interactions for representation of X-ray crystal structures in Cambridge Structure Database Hitoshi Goto, Shigeo Obata, Naofumi Nakayama | ||
| 189 | Binding energy calculation for theophylline-RNA aptamer with generalized BAR method Yoshiaki Tanida, Masakatsu Ito, Hideaki Fujitani, Michael R. Shirts, Christopher D. Snow, Guha Jayachandran, Vijay S. Pande | ||
| 201 | Potential ligand design for Dengue virus using high throughput screening, binding affinity evaluation and pharmacophore/scaffold identification Zhigang Zhou, Carol Post | ||
| 203 | Development of a special purpose parallel computer for the first principles DVXƒ¿ calculations Umpei Nagashima, Tohru Sasaki | ||
| 206 | Efficient linear-scaling Ewald method for combined QM/MM calculations: Development and comparison with stochastic boundary and spherical cut-off methods Kwangho Nam, Jiali Gao, Darrin M. York | ||
| 207 | First-principles calculation of the binding free-energy landscape of a trypsin-ligand complex Olgun Guvench, Charles L. Brooks III | ||
| 214 | Molecular simulations of model Langmuir monolayers Leslie V. Villalobos-Rivera, Gustavo E. López | ||
| 220 | Rate constant calculation of ligand binding with solvation force determined by boundary elementary method Ben Zhuo Lu, David Zhang, Andrew J. McCammon | ||
| 223 | Tautomerization of the HBO base pair model in the DNA major and minor grooves Francois-Yves Dupradeau, Chengzhi Yu, Ralph Jimenez, Floyd E. Romesberg, David A. Case | ||
| 239 | Computational study of twisted intramolecular charge transfer (TICT) characteristics of substituted pyrrolyl pyridines Jessica L. Menke, Eric V. Patterson | ||
| 240 | Determination of the conformation of 2-hydroxy, 2-amino and 2-fluoro benzoic acid dimers in CDCl3 using 13C NMR and DFT/NBO analysis: The central importance of the carboxylic acid carbon Ronald R. Burnette, Frank Weinhold | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing