| COMP | Tuesday, March 27, 2007 | ||
6:00 PM-8:00 PM Sheraton Chicago -- River Exhibit Hall, Poster | |||
General Posters | |||
| Sponsored by: | COMP | ||
| Organizer: | Jeffry D. Madura | ||
| 129 | A basis set perspective on density functional performance Brian P. Prascher, Brent Wilson, Angela K. Wilson | ||
| 130 | Automated pharmacophore query optimization with genetic algorithms: Case study of MC4R Lei Jia, Jinming Zou, Hongmao Sun | ||
| 131 | Ab initio calculations on the intramolecular Schmidt reaction Joseph M. Cannone, Jennifer L. Poutsma | ||
| 132 | Genetic function approximation insights into Plasmodium falciparum dihydrofolate reductase and farnesyltransferase inhibition Prasanna Sivaprakasam, Aihua Xie, Perrer N. Tosso, Robert J. Doerksen | ||
| 133 | Hydrolysis in pure water: Car-Parrinello metadynamics on the hydrolysis of esters at pH7 Hakan Gunaydin, K. N. Houk | ||
| 134 | Modified effective core potentials for the efficient modeling of metallocenes John L. Lewin, Christopher J. Cramer | ||
| 135 | Molecular dynamics simulations of R67 dihydrofolate reductase: Investigation into the cooperative binding Chuanyin Shi, Jennifer L. Poutsma | ||
| 136 | On the response of an ionic liquid to external perturbations and the calculation of shear viscosity Zhonghan Hu, Claudio J. Margulis | ||
| 137 | Optimization of ROMP poly(norbornene) as a catalyst support using molecular simulations Andrew T. Swann, Peter J. Ludovice | ||
| 138 | Prediction of olive oil - water partition coefficients for use in bioavailability models Adam Chamberlin, Christopher J. Cramer, Donald G. Truhlar | ||
| 139 | Can we improve hit identification by accounting for conserved water molecules in binding sites? Michael Brunsteiner, Reaz Uddin, Pavel A. Petukhov | ||
| 140 | Probing the energetic and structural role of non-covalent interactions in HIV protease Srinivas Alla, Rajni Garg, Sunil Kumar, Narahari Sastry Garikapati | ||
| 141 | Paper Withdrawn | ||
| 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 | ||
| 143 | Comparison of basis set superposition errors for cc-pVnZ and pc-n basis sets Michael S Marshall, Tracy P. Hamilton | ||
| 144 | Computational analysis of the role of key residues of formamido-pyrimidine DNA glycosylase in lesion recognition Kun Song, Carlos De los Santos, Arthur P. Grollman, Carlos Simmerling | ||
| 145 | Paper Withdrawn | ||
| 146 | Implementation of non-local electrostatic paradigm opens the door for accurate modeling of electrostatic interactions at the macromolecule-solvent interface Alexander Rubinstein, Simon Sherman | ||
| 305 | Orthogonal approach to mass spectral interpretation and library searching Daniel L. Sweeney | ||
| 148 | Sub-Kelvin high magnetic field polarization-phase selective electronic structure studies: Challenges for quantum chemistry Kresimir Rupnik | ||
| 149 | Computational studies of tertiary structure of lysyl oxidase using the method of dynamic formation and breaking of disulfide bonds Dr. Faina Ryvkin, John Bluhm | ||
| 150 | p-p Interactions in heterocyclic molecules Prantik Kundu, Joseph F. Capitani, Abhijit Mitra, Pamela J. Seaton | ||
| 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 | ||
| 152 | Database docking of protonation/tautomeric forms of selected antagonists with the Alpha-2A adrenergic receptor homology models Wesley Asher, Kezia Pacheco, Debra Bautista | ||
| 153 | A new efficient two-electron integration scheme Yong Feng, Xiaosong Li | ||
| 154 | Discovery of electronic mechanism of concerted cycloadditions based on quantum chemical calculations Sengen Sun | ||
| 155 | Ab initio method for the reactions between hydrogen chloride and protonated ipropyl- and tbuthyl chlorides Pervin Unal Civcir | ||
| 156 | Effect of cyanine-3 dye on the stability of oligonucleotide hybrid duplex on microarrays: A molecular dynamics simulation study Zunliang Wang, Nongyue He | ||
| 157 | Accelerated minimization of nudged elastic bands for determining minimum energy paths of transitions Erlendur Jónsson, Hannes Jónsson | ||
| 158 | Effect of environmental parameters on the chemical signature of TNT in soil, validation of numerical simulations Maik Irrazabal, Vivian Florian, Miguel E. Castro, Samuel P. Hernandez, Julio Briano | ||
| 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 | ||
| 162 | Electronic organizing elements of boron Lewis acid adducts of a,b-enal compounds Joshua A Plumley, Jeffrey D. Evanseck | ||
| 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 | ||
| 165 | Estimation of normal frequencies and vibrational entropies from quasi-Newton Hessian optimization Stanislaw Wlodek, A. Geoffrey Skillman, Anthony Nicholls | ||
| 166 | Examining the effects of the nucleophile and leaving group in the cleavage of phosphonate ester derivatives Laura A. Kopff, Erich R. Kuechler, Eric V. Patterson | ||
| 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 | ||
| 169 | Automate setup for molecular dynamics simulations of protein/membrane complexes Ritesh Kumar, Sunhwan Jo, Vidyashankara G Iyer, Wonpil Im | ||
| 170 | Calculations on hexafluorocyclopropane and its “bond-stretched invertomer” Haiyan Wei, David A. Hrovat, Weston Thatcher Borden | ||
| 171 | Fragment linking using molecular shape Geoffrey Skillman, Anthony Nicholls | ||
| 172 | CHARMM-GUI: A graphical user interface for the CHARMM users Ritesh Kumar, Vidyashankara G Iyer, Wonpil Im | ||
| 173 | Cheminformatics: Chelation vs. toxicity Adam C. Lee, Gordon M. Crippen | ||
| 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 | ||
| 179 | Computational studies on RPE65 Hao Guo, Chong Zheng, Elizabeth R Gaillard | ||
| 180 | Effects of binding and wave diffusion during controlled rate drug delivery Kal Renganathan Sharma | ||
| 181 | On the separation of styrene from ethylbenzene using a Z step-wise cross-current extraction procedure Kal Renganathan Sharma | ||
| 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 | ||
| 185 | Performance of density functional theory for transition metal-containing complexes using correlation consistent basis sets Sammer M. Tekarli, Thomas R. Cundari, Angela K. Wilson | ||
| 186 | R67 Dihydrofolate Reductase: Full ligand binding modes and effects on binding cooperativity Jessica L. Bass, Jennifer L. Poutsma | ||
| 187 | Computer simulation of Escherichia coli peptide déformylase Abdelouahab Chikhi | ||
| 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 | ||
| 190 | Relative stability of intermediates in the lipid peroxidation of arachidonic acid Claire E. Tornow, M. C. Milletti | ||
| 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 | ||
| 192 | Effect of modifications on the dihedral angles of peptide nucleic acids Anna K. Manukyan, Jennifer Radkiewicz-Poutsma | ||
| 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 | ||
| 195 | Evaluation of descriptors that discriminate between CYP metabolized substrates John H. Block, Douglas Henry | ||
| 196 | Exploring folding landscapes with a flavored Go model Ronald D. Hills Jr., Sagar Kathuria, Robert C. Matthews, Charles L. Brooks III | ||
| 197 | Tautomerization mechanisms in 2-pyrimidinethiols: A theoretical study Fillmore Freeman, Henry N. Po | ||
| 198 | Factors that shift Lewis acid catalyzed aza-Diels-Alder reactions to a stepwise mechanism Anthony J. Ross, Jeffrey D. Evanseck | ||
| 199 | Valence bond interpretation of 4 electron, 3 center g systems Andrew DeBlase, John Morrison Galbraith | ||
| 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 | ||
| 202 | Implemention of the fast multipole method in molecular dynamics Reid G. Ormseth, R. Pachter | ||
| 203 | Implicit solvation modeling drug permeability of Caco-2 membranes Natalie Elmasry, Casey P. Kelly, Christopher J. Cramer, Donald G. Truhlar | ||
| 204 | Improvement of nonbonded QM/MM interaction energies Timothy J. Giese, Darrin M. York | ||
| 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 | ||
| 207 | Investigating M20 loop conformers of dihydrofolate reductase Jennifer Poutsma, Jeffrey A. Tibbitt | ||
| 208 | Paper Withdrawn | ||
| 209 | Kinetic isotope effects and free energy barriers of methyl triphosphate hydrolysis Yun Liu, Darrin M. York | ||
| 210 | Modeling of human glutathione synthetase: An ATP-Grasp enzyme Mary E. Anderson, Thomas R. Cundari, Adriana Dinescu, Monique Carter, Sara Hernandez | ||
| 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 | ||
| 214 | MRPT investigations of the ground state of NiO2 Jie Song, George Schoendorff, Yury G. Khait, Mark R. Hoffmann | ||
| 215 | Olefin coordination effects upon aza-bis(oxazoline) copper(I) catalyzed cyclopropanation Lauren M. Matosziuk, Jeffrey D. Evanseck | ||
| 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 | ||
| 218 | Pressure annealing as a complement to simulated annealing for conformational sampling of long-chain oligomers Ralph A. Wheeler, Christopher Adam Hixson | ||
| 219 | Protein interaction score (PI-Score): The derivation and validation of a novel empirical free energy function that explains and predicts protein-protein binding affinities Joseph Audie | ||
| 220 | PI-Score and accurate protonation state assignment can be used to rationalize the binding thermodynamics of the OppA peptide binding protein Joseph Audie, Craig Bleaken, May May Cheng | ||
| 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 | ||
| 222 | Side-chain and backbone ordering in homopolymers Yanjie Wei, Walter Nadler, Ulrich HE. Hansmann | ||
| 223 | Stability and structure of oligomers of the Alzheimer peptide from computer simulations Jie Zheng, Buyong Ma, Hyunbum Jang, Ruth Nussinov | ||
| 224 | Steered molecular dynamics (SMD) simulation of anthrax edema factor translocation through a protective antigen pore Michael R Lacina, Anne Loccisano, Jeffrey D. Evanseck | ||
| 225 | Stereoelectronic effects in phosphates Eliza A. Ruben, Jeffrey D. Evanseck, Michael S. Chapman | ||
| 226 | Structure determination of water clusters of serotonin and its protonated form using computational method Young S. Lee, Hyo Jin Lee, Sungwoo Jang, Seung Hyun Lee, Sung Il Jin, Ji Yeon Lee, C. R. Park | ||
| 227 | Substrate binding and kinetic aspects of the oxygenation reaction mechanism in COX-1 Mark A Lukowski, M. C. Milletti | ||
| 228 | The structural origin of melting temperatures in DNA dumbbell conjugates as determined by molecular dynamics Martin McCullagh, George C. Schatz, Frederick D. Lewis | ||
| 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 | ||
| 231 | Using ensembles of protein conformations in structure-based drug discovery Kelly L. Damm, Kristin L. Meagher, Heather A Carlson | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007