| COMP | Monday, March 26, 2007 | ||
8:00 PM-10:00 PM Hyatt Regency Chicago -- Riverside Center, Sci-Mix | |||
Sci-Mix | |||
| Sponsored by: | COMP | ||
| Organizer: | Emilio Xavier Esposito | ||
| 135 | Molecular dynamics simulations of R67 dihydrofolate reductase: Investigation into the cooperative binding Chuanyin Shi, Jennifer L. Poutsma | ||
| 151 | Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si) A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt | ||
| 153 | A new efficient two-electron integration scheme Yong Feng, Xiaosong Li | ||
| 155 | Ab initio method for the reactions between hydrogen chloride and protonated ipropyl- and tbuthyl chlorides Pervin Unal Civcir | ||
| 159 | Adsorption of TNT and its degradation products in soil organic matter: Ab initio calculations Maik Irrazabal, Julio Briano, Arturo Hernandez | ||
| 160 | Algorithms for fragment based drug discovery Hugo O. Villar, Jason Hodges, Mark R. Hansen | ||
| 161 | Alpha2C QSAR studies on a database of ligands optimally protonated for physiological conditions Kezia Pacheco, Wesley Asher, Debra Bautista | ||
| 163 | An improved REMD sampling method: Temperature intervals with global energy reassignment (TIGER) Xianfeng Li, Galen Collier, Christopher O'Brien, Feng Wang, Nadeem Vellore, D. A. Bruce, Brian Dominy, Steven J. Stuart, Robert A. Latour Jr. | ||
| 164 | Analysis of charge distribution in excited states of substituted benzenes Sheritta Cooks, Tracy P. Hamilton | ||
| 167 | Aromatic substituent effects on arene-arene binding energies Shana Beg, Michael Lewis | ||
| 168 | Atomistic simulation of nanostructure of solvated polymer electrolyte membrane and small molecule transport Arun Venkatnathan, Ram Devanathan, Michel Dupuis | ||
| 174 | Comparing field-based and atom type-based electrostatic similarity Robert Tolbert, Geoffrey Skillman, Paul Hawkins, Anthony Nicholls | ||
| 175 | Mechanism of the Schmidt reaction Donna G. English, Jennifer L. Poutsma | ||
| 176 | Computational approach for predicting biodegradation rates of alkylnaphthalenes Vito Librando, Andrea Alparone | ||
| 177 | Computational modeling and Brownian dynamics simulation of C. reinhardtii hydrogenase - ferredoxin docking complexes Hai Long, Christopher H. Chang, Paul King, Maria L. Ghirardi, Kwiseon Kim | ||
| 178 | Computational studies of metalloporphyrin-oxygen systems Jillian Lennartz, John Morrison Galbraith | ||
| 182 | Computational studies on the nucleophilic destruction of nerve agent VX Kelly A Daniel, Laura A. Kopff, Eric V. Patterson | ||
| 183 | Computational study of IdeS inhibitors Robert A. Grimminger, Jeffrey P. Wolbach | ||
| 184 | Computer modeling study of small molecular inhibitors of ubiquitin-activating enzyme (E1) Zengjian Hu, Yili Yang, William M. Southerland | ||
| 188 | Conformational interconversion mechanisms of tetraoxacyclohexanes (Tetraoxanes): A theoretical study Fillmore Freeman, Chansa Cha, Elika Derek, Chinh Do, Jung H. Hwang, Lisa Phung, Quyen T. Phung, Travis Picorelli, Tina Wang | ||
| 189 | Density functional computations of substituent effects on energetics of ethylene polymerization mediated by zirconocene catalysts Paritosh Das, Don C. Becker, Danny G. McGuire | ||
| 191 | Development of docking protocols and scoring functions using frequent geometric and chemical patterns of inter-atomic interactions at the interface of protein-ligand complexes Raed Khashan, Weifan Zheng, Alexander Tropsha | ||
| 180 | Effects of binding and wave diffusion during controlled rate drug delivery Kal Renganathan Sharma | ||
| 193 | Electron attachment to the microsolvated Watson-Crick guanine cytosine base pair Jun D. Zhang, Henry F. Schaefer III | ||
| 194 | Estimation of vitamin-D receptor ligand binding affinity using a new multistep computer-aided approach Sivanesan Dakshanamurthy, Md. Naimul Islam, Salimmudin Shah, Stephen Byers | ||
| 200 | FLIPDock: Docking flexible ligands into flexible receptors Yong Zhao, Michel F. Sanner | ||
| 201 | High-speed pseudo-orthogonalization for the Car-Parrinello method Umpei Nagashima, Tomoo Aoyama | ||
| 203 | Implicit solvation modeling drug permeability of Caco-2 membranes Natalie Elmasry, Casey P. Kelly, Christopher J. Cramer, Donald G. Truhlar | ||
| 205 | Inhibitors of pantothenate synthetase: Initiating a quest for new tuberculosis drugs Pavel A. Petukhov, Michael Brunsteiner, Reaz Uddin | ||
| 206 | Intersystem crossing dynamics in acetylene Bryan M. Wong, Ryan L. Thom, Robert W. Field | ||
| 208 | Paper Withdrawn | ||
| 211 | Molecular dynamics simulations of oligonucleotide hybrid duplexes containing different length of polythymidine spacer sequence with one end tethered: Free energy comparison and stability analysis Zunliang Wang, Song Li, Nongyue He | ||
| 212 | Molecular dynamics study of inhibitor binding to bacterial ribosome Xiaoxia Ge, Benoit Roux | ||
| 213 | Molecular orbital of fragment molecular orbital method with Sakurai-Sugiura method on grid computing environment Umpei Nagashima, Toshio Watanabe, Yuichi Inadomi, Hiroaki Umeda, Takayoshi Ishimoto, Tetsuya Sakurai | ||
| 216 | P450 inhibition: Some insights from data mining, docking and crystal structural studies Hongwu Wang, Peter Orth | ||
| 217 | Predicting and validating the binding site of telmisartan: Molecular dynamics simulation of the G-protein-coupled angiotensin II receptor Akshay Patny, Prashant V. Desai, Mitchell A. Avery | ||
| 221 | Secondary structure bias in generalized Born solvent models: Comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvation Daniel R. Roe, Viktor Hornak, Carlos L. Simmerling | ||
| 225 | Stereoelectronic effects in phosphates Eliza A. Ruben, Jeffrey D. Evanseck, Michael S. Chapman | ||
| 142 | Study of structure-activity relationship of steroidal alkaloids analogs as inhibitors of butyrylcholinesterase by 3-D quantitative modeling technique Reaz Uddin, Zaheer Ul Haq | ||
| 227 | Substrate binding and kinetic aspects of the oxygenation reaction mechanism in COX-1 Mark A Lukowski, M. C. Milletti | ||
| 229 | The structure and organization of fatty alcohols at the water/vapor interface: A molecular dynamics study Tsun-Mei Chang, Michelle M. Dolnik | ||
| 230 | The theory study on the absorption chromatograph of Cd(II) complex with 2,2'-bipyridine and terephthalate Lihua Chen | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007