| Talk # | Time | Duration | Speaker | Title |
|---|
| Registration | 08:00 | 45 | Shirley Wu - BI Patio or NE porch, Coffee |
| Session: Biotechnology |
| Chairs: Smith Nielsen and Sergey Zybin |
| Welcome | 08:45 | 10 | Chameau, Jean-Lou | Welcome |
| A01 | 08:55 | 25 | Goddard, William | Overview of the MSC in 2008 |
| A02 | 09:20 | 25 | Abrol, Ravi | The Ensemble Approach to GPCR Structure Prediction: Methodology and Validation |
| A06 | 09:45 | 15 | Bray, Jenelle | Predictions of the Structure of Human GPR88 Orphan GPCR |
| A10 | 10:00 | 15 | Griffith, Adam | PredicTM - Improved Transmembrane Region Predictions |
| A03 | 10:15 | 15 | Wiencko, Heather | Ensemble Docking for Fun and Profit: A New Look at the Beta2 Antagonist Binding Site |
| A04 | 10:30 | 15 | Li, Youyong | Mechanism of Activation of Membrane protein from MD |
| A05 | 10:45 | 15 | Kim, Soo-Kyung | Binding site and structure for ligands to the Serotonin 2B and 2C receptors |
| Break | 11:00 | 20 | | BI Patio |
| A07 | 11:20 | 15 | Heo, Jiyoung | Human glucagon-like peptide 1 receptor: Differential affinity of GLP-1 & Exendin-4 |
| A08 | 11:35 | 0 | Kam, Victor Wai Tak | Optimized FF parameters for binding energies of ligands to charged and neutral residues |
| A09 | 11:35 | 0 | Wendel, John | Recent Improvements to the Ligand Docking Methodology (Dock Diversity) |
| A11 | 11:35 | 0 | Kekenes-Huskey, Peter | The molecular GL Recursive, Metropolis Monte Carlo Rotamer Design Algorithm |
| A12 | 11:35 | 3 | Tanrikulu, Caglar | Discovering E. coli methionyl-tRNA synthetase variants that activate azidonorleucine via library screening in vivo and in silico |
| A13 | 11:38 | 3 | Kirkpatrick, Andrea | Preliminary Structure Prediction for CCR5 and CXCR4 GPCRs |
| A14 | 11:41 | 3 | Levenson, Henry | Muscarinic Acetylcholine Receptors: NMS/Xanomeline structure and binding to M1 |
| Lunch | 11:44 | 61 | Poster Viewing | BI Patio |
| Session: Multiparadigm Simulation Materials |
| Chairs: Boris Merinov and Ravi Abrol |
| B1 | 12:45 | 25 | van Duin, Adri | ReaxFF reactive force field developments and applications to catalysis, fracture and aqueous systems |
| B2 | 13:10 | 15 | Chenoweth, Kimberly | Application of ReaxFF to Multi-Metal Oxide Catalysts for Selective Oxidation and Ammoxidation of Hydrocarbons |
| B3 | 13:25 | 15 | Ojwang, Julius | Modelling the sorption dynamics of hydrogen storage materials using a reactive force field, ReaxFF |
| B4 | 13:40 | 15 | Goddard, William | The eFF method for electron dynamics of highly excited electronic systems |
| B5 | 13:55 | 3 | Qi, An | Application of eFF to warm dense helium |
| B6 | 13:58 | 3 | Kim, Hyungjun | Application of eFF to Lithium at high pressure |
| B7 | 14:01 | 3 | Huynh, Michael | Simulation of Ru-polypyridine Dyes and Ethanol Solvent on TiO2 with the ReaxFF Reactive Force Field |
| Break | 14:04 | 20 | | BI Patio |
| C1 | 14:24 | 15 | Zybin, Sergey | Overview of energetic materials research at MSC |
| C2 | 14:39 | 15 | Xu, Peng | Computational Protocol to Predict Sensitivity: Validation for PETN |
| C3 | 14:54 | 15 | Liu, Wei-Guang | Explanation of the colossal sensitivity of Si-PETN |
| C4 | 15:09 | 15 | Zhang, Qing | Improved ReaxFF for energetic materials |
| C5 | 15:24 | 3 | Zhang, Qing | The ReaxFF for High Pressure Nitrogen Crystals |
| C6 | 15:27 | 15 | Fristrup, Peter | Atomistic Modeling of Organocatalysis Using ReaxFF |
| D1 | 15:42 | 15 | Jaramillo-Botero, Andres | Overview of Multiparadigm, Multiscale Research at MSC (2007-2008) |
| D8 | 15:57 | 3 | Barbato, Alessandro | Silicon surface mesoscale properties predictions from first principle: the role of adsorbed hydrogen |
| D2 | 16:00 | 15 | Liu, Yi | Empirical Correction of DFT for vdW and Dreiding Force Field for Dendrimer Simulation |
| D3 | 16:15 | 15 | Anderson, Amos | Advances in Quantum Monte Carlo for High Accuracy ab initio Calculations |
| D4 | 16:30 | 15 | Fisher, Daniel | Development and Applications of Quantum Monte Carlo |
| D5 | 16:45 | 3 | Anderson, Amos | QMC on advanced computational hardware |
| D6 | 16:48 | 15 | Tahir-Kheli, Jamil | Chiral Plaquette Polarons and the Universal Thermopower of Cuprate Superconductors |
| D7 | 17:03 | 15 | Pascal, Tod | Free Energies from MD, application to surface tension |
| D9 | 17:18 | 3 | Yamamoto, Hiroshi (AGC) | Property Estimation and Reverse Design of Ionic Liquids |
| D10 | 17:21 | 3 | Kua, Jeremy | Computational Design of Heterotrimeric Boroxines |
| Break | 17:24 | 21 | Poster Viewing | BI Patio |
| | 17:45 | 15 | Walk to Bill Goddard's house for Banquet |
| Dinner | 18:00 | 90 | |
| Speaker (E) | 19:30 | 45 | Mamadou Diallo and Bill Rutledge | AguaNano: development of improved methods for water purification |