| COMP | Monday, 11 September 2006 | ||
8:00 PM-10:00 PM Moscone Center -- Hall D, Sci-Mix | |||
Sci-Mix | |||
| Organizer: | Wendy D. Cornell | ||
| 190 | A fast and reliable method for predicting pKa values Shuming Zhang, Jon Baker, Peter Pulay | ||
| 242 | Influence of protonation states in protein side chain and loop conformation Gabriela Barreiro, Ben Sellers, Matthew P. Jacobson | ||
| 303 | Modeling long-range proton transfer: New methods and application to the Bacterial Reaction Center Peter H. König, Michael Hoffmann, Qiang Cui, Thomas Frauenheim | ||
| 221 | Core-shell potential derived charges: A detailed analysis Jeffrey S. Tan, Raymond P. Scaringe, Kenneth R. Morris | ||
| 213 | Comparison of charge models for fixed-charge forcefields: Small molecule hydration free energies in explicit solvent Élise Dumont, David L. Mobley, John D. Chodera, Ken A. Dill | ||
| 266 | Nonpolar implicit solvation: An analysis of the cavity-dispersion decomposition scheme Chunhu Tan, Ray Luo | ||
| 217 | Computer-aided rational molecular design of a new non-peptide chitinase inhibitor Hiroaki Gouda, Yusuke Sakoh, Shuichi Hirono | ||
| 225 | Design, development and evaluation of novel protein property-encoded surface translator (PPEST) descriptors for protein similarity comparison Qiong Luo, C. Matthew Sundling, Curt M. Breneman | ||
| 227 | Development of a new seven-site model for water Katie A. Maerzke, J. Ilja Siepmann | ||
| 236 | Free energy vs. potential energy landscapes of drug-like molecules Yonas Abraham, Aaron George, Rebecca Harris, Phillip S. Hammond, Jeffrey D. Schmitt | ||
| 237 | Grid methods for free energy calculations and ligand scoring Viktor Hornak, Raphaël Geney, Robert C. Rizzo, Carlos L Simmerling | ||
| 245 | Investigating bias in docking screens with target, ligand and decoy benchmarking sets Niu Huang, John J Irwin, Brian Shoichet | ||
| 246 | KNOBLE: KNOwledge-Based Ligand Enumeration Christof Gerlach, Christian Sohn, Tobias Craan, Wibke E. Diederich, Gerhard Klebe | ||
| 270 | Predicting cardiovascular safety: The importance of using the appropriate high quality datasets Wendy Sanderson, Luca Fenu, Theo Thielemans, Christophe Buyck, Michael Engels, Ard Teisman, Trevor Howe | ||
| 285 | Shrinking residues for enhanced Monte Carlo sampling for proteins Sara E. Nichols, Julian Tirado-Rives, William L. Jorgensen | ||
| 198 | Hydrolysis of Β-lactam via ab initio and QM/MM simulations Anastassia N. Alexandrova, William L. Jorgensen | ||
| 199 | AMBERDOCK: Application of molecular dynamics simulations and GB/SA in protein-ligand docking Devleena Mazumder Shivakumar, David A. Case | ||
| 200 | An efficient parallel coupled cluster program for distributed memory computers Tomasz Janowski, Peter Pulay | ||
| 201 | An efficient search protocol for mapping potential energy landscapes and conformations of an amphiphilic octadecapeptide Ralph A. Wheeler, Zunnan Huang, Zhanyong Guo | ||
| 206 | Bi-directional, iterative approach to the structural determination of the binding site of anti-diabetic drugs at GPR40 Irina Tikhonova, Chi Shing Sum, John Childress, Susanne Neumann, Craig J. Thomas, Bruce M. Raaka, Stefano Costanzi, Marvin C. Gershengorn | ||
| 208 | Binding affinity prediction of metalloprotein ligands: QM/MM Linear Response approach Akash Khandelwal, Stefan Balaz | ||
| 210 | Calculation of relative solvation free energies of RNA/drug-binding complexes by the coupled reference interaction site model/molecular dynamics method Holly Freedman, Ly Le, Linh Huynh, Dmitry Tikhonov, Thanh N. Truong | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006