MSC 2008 Program

Materials and Process Simulation Center (MSC)
All talks in Beckman Institute (BI) Auditorium unless indicated otherwise

Thursday April 3, 2008

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