| COMP | Tuesday, August 21, 2007 | ||
6:00 PM-8:00 PM BCEC -- Ballroom Foyer, Poster | |||
Poster Session | |||
| Organizer: | Jeffry D. Madura | ||
| 497 | Many body interactions of small water clusters Albert A. DeFusco III, Jun Cui, Kenneth D. Jordan | ||
| 268 | Molecular dynamic simulations of peptide nucleic acids modified with cycloalkanes Anna K. Manukyan, Jennifer L. Poutsma | ||
| 269 | A microfludic device to study ice crystal growth and interactions of antifreeze proteins with ice crystals Yeliz Celik, Natalya Pertaya, JS. Wettlaufer, Peter L. Davies, Ido Braslavsky | ||
| 270 | A novel use for protomols in Surflex-Dock: Searching for binding sites with a global protomol Essam Metwally, John Begemann | ||
| 271 | Accurate sampling using stochastic dynamics Giovanni Bussi, Michele Parrinello | ||
| 272 | New methods for efficient direct calculation of drug binding free energies Michael R. Shirts, John D. Chodera, Richard A. Friesner | ||
| 273 | Analysis of protonic and deuteronic basis functions using Gaussian-type functions Takayoshi Ishimoto, Masanori Tachikawa, Yuichi Inadomi, Hiroaki Umeda, Toshio Watanabe, Umpei Nagashima | ||
| 274 | Analysis of solvent-solute interactions and its effect on crystal morphology Charles Acquah, Arunprakash T Karunanithi, Luke EK Achenie, Jose A. Gascon, Shanthakumar Sithambaram, Steven L Suib | ||
| 275 | Antiviral drug design: Cross-docking to influenza neuraminidase Jeremiah E Shipman, Robert C. Rizzo | ||
| 276 | Are enzyme active sites built in multiple layers? Heather Brodkin, Mary Jo Ondrechen, Dagmar Ringe | ||
| 277 | Artificial neural network models for prediction of intestinal permeability of oligopeptides Eunkyoung Jung, Junhyoung Kim, Minkyoung Kim, Dong Hyun Jung, Seung-Hoon Choi, Sang-Kee Kang, Min-Kook Kim, Yun-Jaie Choi | ||
| 278 | Brownian dynamics simulations of glycolytic enzymes interacting with tubulin Eric Njankwa Njabon, Neville Y. Forlemu, Kathryn A. Thomasson | ||
| 279 | Charge-ELF: Addressing conformational dependency of small-molecule atomic charges for biomolecular simulations Daniel J. McKay, Christopher I. Bayly | ||
| 280 | Comparative analysis of the molecular recognition within ATP binding pockets of GHKL-family proteins Minghu Song, Weiwen Ying, Lijun Sun | ||
| 281 | Computational analysis of the peptide bond formation mechanism in peptidyl transferase Wenlong A. Tian, Philip M. Kiefer, Roberto Bianco, James T. Hynes | ||
| 282 | Computational analysis of the search and recognition mechanism of the formamido-pyrimidine DNA glycosylase Kun Song, Carlos De los Santos, Arthur P. Grollman, Carlos L. Simmerling | ||
| 283 | Computational binding models for ligands with EGFR: Characterizing the basis of resistance Trent E. Balius, Robert C. Rizzo | ||
| 284 | Computational characterization of amyloidogenic mutations in protein sequences Jiwon Choi, Hui Sun Lee, Ma Qinqin, Sukjoon Yoon | ||
| 285 | Computational modeling of a crystal structure Marija L Mihajlovic, Petar M Mitrasinovic | ||
| 286 | Computational study of Bacillus anthracis glutamate racE2 Wentao Fu, Shahila Mehboob, Michael E. Johnson | ||
| 287 | Computational study of interaction between argadin and acidic mammalian chitinase Hiroaki Gouda, Shuichi Hirono | ||
| 288 | Computer-aided design of vancomycin analogs for efficient binding of both D-Ala-D-Ala and D-Ala-D-Lac Siegfried S. F. Leung, Julian Tirado-Rives, William L. Jorgensen | ||
| 289 | Correction of charge-transfer indices for multifunctional amino acids Francisco Torrens, Gloria Castellano | ||
| 290 | Design of quantum sieves for seperation of hydrogen isotopes Yaobao Ping | ||
| 291 | Docking studies of cytochrome P450-2D6 inhibitors Ray J Unwalla, Jason Cross, Sumeet Salaniwal, John Kao, Adam Shilling, Louis Leung | ||
| 292 | Downfolding and N-ization of a localized AO or LCAO basis set Eva D. Zurek, Jochen Autschbach, Ole Krogh Andersen | ||
| 293 | Efficient parallel Fock matrix construction on the Grid Hiroaki Umeda, Yuichi Inadomi, Toshio Watanabe, Takayoshi Ishimoto, Umpei Nagashima | ||
| 294 | Enhancing sampling and relating kinectics rates from all-atom explicit solvent accelerated molecular dynamics simulations Cesar Augusto F. de Oliveira, Donald Hamelberg, J Andrew McCammon | ||
| 295 | Evaluation of pharmacophore modeling based virtual screening: comparative assessment of catalyst, phase and MOE at the example of HRV coat protein Martina Mangold, Gudrun Maria Spitzer, Theodora M. Steindl, Hannes G. Wallnoefer, Christian Laggner, Thierry Langer, Klaus Roman Liedl | ||
| 296 | Examining the role of conformational changes in HIV protease drug resistance Melinda M. Layten, Fangyu Ding, Carlos L. Simmerling | ||
| 297 | Experimental and molecular docking simulation studies of Histone deacetylases (HDACs) enzyme inhibitors Kemal Yelekci, Gamze Bora, Didem Dayangac-Erden, Peruze Ayhan, Sevim Dalkara, Ayhan S. Demir, Hayat Erdem-Yurter | ||
| 298 | Exploration of the sequence dependent stability of helical content using short alanine peptides Fangyu Ding | ||
| 299 | How to improve structure-based pharmacophores by modeling the binding site shape Sabine Grona, Patrick Markt, Johannes Kirchmair, Daniela Schuster, Thierry Langer, Christian Laggner | ||
| 300 | Identification of non-peptidic cell recognition motifs applying hybrid structural based computational methods: Development of an in vitro validation assay Ronald J. Perez | ||
| 301 | Improved multistate empirical valence bond model for aqueous proton transport Hanning Chen, Yujie Wu, Feng Wang, Pu Liu, Gregory A. Voth | ||
| 302 | Inactivation mechanism of [FeFe]-Hydrogenase H-cluster by oxygen Daniela Dogaru, Stefan Motiu, Valentin Gogonea | ||
| 303 | Interaction analysis between EGF receptor and EGF by fragment molecular orbital calculation Toshio Watanabe, Takayoshi Ishimoto, Yutaka Tamura, Yuichi Inadomi, Hiroaki Umeda, Umpei Nagashima | ||
| 304 | Interactions of antifreeze proteins with ice crystals and cell membranes Özge Can, Suresh Essampally, Nolan B. Holland | ||
| 305 | Investigation of MDM2-inhibitor interactions by molecular dynamics and free energy calculations Yipin Lu, Dongguang Qin, Chao-Yie Yang, Ke Ding, Zaneta Nikolovska-Coleska, Shaomeng Wang | ||
| 306 | Modeling the flexibility of alpha helices in protein interfaces: Structure based design and prediction of helix mediated protein-protein interactions James R. Apgar, Xiaoran F. Stowell, Karl N. Gutwin, Amy E. Keating | ||
| 307 | Molecular dynamics simulations of bound VEGF Bruno A. C. Horta, Ricardo Bicca Alencastro | ||
| 308 | Molecular mechanics force fields for modeling small, drug-like molecules compared to wave function, density functional, and semi-empirical molecular orbital theories Brian White, Elizabeth A. Amin, Carston R. Wagner, Donald G. Truhlar | ||
| 309 | Nature of stacking interactions between imidazoacridone intercalators and DNA Base Pairs Iwona E Weidlich, Sergey G. Tarasov, Christopher J. Michejda, Marc C Nicklaus | ||
| 310 | New insight into the design of effective Bcl-xl inhibitors William J. Novak, Goran Krilov | ||
| 311 | New scoring functions for discovery of lead peptides reversible inhibitors of thrombin Cristina C. Clement, Manfred Philipp, Julian Gingold | ||
| 312 | Novel approach to structure-based pharmacophore search using computational geometry and shape matching techniques Jerry Osagie Ebalunode, Zheng Ouyang, Jie Liang, Weifan Zheng | ||
| 313 | Pharmacophore-based virtual screening: How to obtain the best enrichment rates Johannes Kirchmair, Stojanka Ristic, Kathrin Eder, Patrick Markt, Gerhard Wolber, Theodora M. Steindl, Christian Laggner, Thierry Langer | ||
| 314 | Prediction of blood-air and tissue-air partition coefficients: Calculated molecular descriptors vs. experimentally determined properties Denise Mills, Subhash C. Basak, Brian D. Gute | ||
| 315 | Prediction of pH-dependent aqueous solubility of histone deacetylase (HDAC) inhibitors Sree M Vadlamudi, Fredrik Bjorkling, Irene Kouskoumvekaki, Niclas Tue Hansen, Svava Ósk Jónsdóttir | ||
| 316 | Prediction of pKa values for amino acids and peptides Shuming Zhang, Jon Baker, Peter Pulay | ||
| 317 | QSAR approach to modeling membrane permeability Brian D. Gute, Jim Riviere, Ronald E. Baynes, Subhash C. Basak | ||
| 318 | Quantum effective potentials: An efficient strategy for quantum dynamics David Z. Goodson | ||
| 319 | Quantum mechanics/molecular mechanics study of the catalytic mechanism of Trypanosoma cruzi trans-sialidase Özlem Demir, Adrian Roitberg | ||
| 320 | Structure-based virtual screening against SARS-3CLpro: Identification of hits and insights into the process of lead development Prasenjit Mukherjee, Prashant V. Desai, Larry Ross, Lucile White, Mitchell A. Avery | ||
| 321 | Structure-LD50 correlations: DFT study on substituted 3-carboethoxy-4-aminoquinolines Tania C Cordova de Sintjago, Luz Escalante, James Posada, Morella Rodriguez, Gustavo Cabrera | ||
| 322 | Support vector machines and THEMATICS for precise prediction of interaction sites in proteins from 3-D structure Wenxu Tong, Mary Jo Ondrechen, Ronald J. Williams | ||
| 323 | Tautomer generation. pKa based dominance conditions for generating the dominant tautomers Jozsef Szegezdi, Ferenc Csizmadia | ||
| 324 | The foundation of the approach of Active Thermochemical Tables: The analysis and manipulation of the Thermochemical Network Graph Abel Fernandez, Branko Ruscic | ||
| 325 | Theoretical studies on pillared covalent organic frameworks for the hydrogen storage material Daejin Kim, Dong Hyun Jung, Seung-Hoon Choi, Sang Beom Choi, Jihye Yoon, Young Ho Jhon, Jaheon Kim | ||
| 326 | Thermal rearrangement of 2-acetoxy-2,6,6 trimethylbicyclo[3.1.0]hexane: Theoretical elucidation of the mechanism Kemal Yelekci, Safiye Sag Erdem | ||
| 327 | Novel fast adaptive algorithm for 3D-shape analysis of protein (HIV protease)-ligand interactions Vivek K Jalahalli, Sunil Kumar, Xiaoyu Zhang, Rajni Garg | ||
| 328 | Understanding the binding mechanism of a new class of PTEN inhibitors Qin Wang, Madhusoodanan Mottamal, Goran Krilov | ||
| 329 | A classical/quantum chemical approach for quantitative structure activity of flavonoids Ihsan A Shehadi, Deema K Al Jayousi, Ahmed Al Mehdi | ||
| 330 | Ab initio molecular dynamics of visual pigment chromophore models Igor Schapiro, Oliver Weingart, Volker Buss | ||
| 331 | Benchmarking a variety of QM methods in the calculation of relative conformational and pair-wise energies: Just how reliable are the ″shortcut methods″? A close look at LMP2, RI-MP2 and other correlated methods Karen A. Rossi, Daniel L. Cheney | ||
| 332 | Brownian dynamics simulations of lactate dehydrogenase isoforms with actin Eric Njankwa Njabon, Kristine L. Carlson, Kathryn A. Thomasson | ||
| 333 | Comparison of semi-empirical quantum mechanics methods applied to biological molecules: Potential and free energy surfaces of alanine and glycine Dipeptides in vacuum and in water Gustavo de M. Seabra, Ross C Walker, Adrian E Roitberg | ||
| 334 | Data mining the drug database: Is there such a thing as drug-like space? Chihae Yang, Guangyu Sun, David Bower, James F. Rathman | ||
| 335 | Density Functional Theory studies of the interaction of sulfur oxides with large water clusters Jean M. Standard, Ryan D. Quinn, Mary T. Van der Hoven | ||
| 336 | Evaluation of docking performance: Comparison of Surflex-Dock with five docking algorithms using the Johnson & Johnson data set Tamsin E. Mansley, Jennifer K Shepphird, Lei Wang | ||
| 337 | Investigate the fluorescence quenching and recovering process of beta-cyclodextrin anchored quantum dots Ming Ning, Richard. E Brown | ||
| 338 | Investigating the predominant factors which drive receptor-ligand binding for inhibitors selective for MMP-13 Noel A. Carrascal, Robert C. Rizzo | ||
| 339 | Investigation of the inhibitory pathways of [FeFe]-hydrogenase by means of Quantum Mechanics/Molecular Mechanics Stefan Motiu, Daniela Dogaru, Valentin Gogonea | ||
| 340 | Molecular dynamics simulations of a DNA-biosensor Nolwenn Le Bouch, Josée Brisson, Mario Leclerc | ||
| 341 | Molecular dynamics studies of zeolites functionalized with transition metal ions Eugenio Jaramillo, Elia C. Garcia, Raymundo Guzman | ||
| 342 | Molecular mechanisms of gas surface interactions in hypersonic flow Ioana Cozmuta | ||
| 343 | Predicting absolute binding free energies in a model binding site David L. Mobley, Alan P. Graves, John D. Chodera, Andrea McReynolds, Brian K Shoichet, Ken A. Dill | ||
| 344 | Prediction of the adsorption orientation of Human Serum Albumin on hydrophobic surfaces using theoretical thermodynamic analysis Hao-Jen Hsu, Sheh-Yi Sheu, Ruey-Yug Tsay | ||
| 345 | QSAR modeling of blood–brain barrier permeability of diverse organic compounds Liying Zhang, Hao Zhu, Tudor I. Oprea, Alexander Tropsha | ||
| 346 | Topomer CoMFA: Investigation of scope Gunther Stahl, Richard D. Cramer, Bernd Wendt | ||
| 347 | Structure-based design of a novel class of beta-secretase (BACE) inhibitors Charles H. Reynolds, Brett A. Tounge, Allen B. Reitz, Ellen W. Baxter | ||
| 348 | Trends in ligand efficiency: Where do they come from? Charles H. Reynolds, Brett A. Tounge, Scott D. Bembenek | ||
| 349 | 3-D-QSAR Combined theoretical study of 5-HT1A-receptor agonists Ekaterina Bartashevich, Vladimir Potemkin | ||
| 350 | Multiway QSPR analysis of the acidity constant of some phenolic compounds utilizing quantum topological molecular similarity descriptors Bahram Hemmateenejad, Taghi Khayamian, Mahnaz Esteki, Afshan Mohajeri | ||
| 351 | Quantitative structure-retention relationship for the Kovats retention indices of a large set of terpenes: A combined data splitting-feature selection (CDFS) strategy Bahram Hemmateenejad, Katayoun Javidnia, Maryam Elyasi | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007