| COMP | Monday, August 20, 2007 | ||
8:00 PM-10:00 PM BCEC -- Exhibit Hall - B2, Sci-Mix | |||
Sci-Mix | |||
| Organizer: | Emilio Xavier Esposito | ||
| 268 | Molecular dynamic simulations of peptide nucleic acids modified with cycloalkanes Anna K. Manukyan, Jennifer L. Poutsma | ||
| 349 | 3-D-QSAR Combined theoretical study of 5-HT1A-receptor agonists Ekaterina Bartashevich, Vladimir Potemkin | ||
| 338 | Investigating the predominant factors which drive receptor-ligand binding for inhibitors selective for MMP-13 Noel A. Carrascal, Robert C. Rizzo | ||
| 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 | ||
| 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 | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007