| 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 |
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