Thursday April 6, 2006

Talk # Time Duration Speaker Title
Registration 08:00 50 Shirley Wu BI Patio or NE porch, Coffee
Session A: Biotechnology
Chairs: Mamadou Diallo
A0 8:50 10 To be announced Intro to Caltech
A1 09:00 30 William Goddard The MSC and Overview of biological applications
A2 09:30 18 Jiyoung Heo Prediction of the 3D structure for FMRF-amide Peptides Bound to Mouse MrgC11 Receptor with subsequent Experimental Verification
A3 09:48 18 Ravi Abrol Full Lipid-Solvent Simulations of the Prediction for the BX471/hCCR1 complex and Experimental Verification
A4 10:06 18 Youyong Li The prediction of human DP receptor structure and bound with endogenous agonist
A5 10:24 18 Jenelle Bray Structure Prediction and Ligand Binding in Serotonin 2b & 2c Receptors
A6 10:42 18 Leonard Ong Prediction of Structures and Binding sites for V1BR vasopressin receptor
Break 11:00 20 BI Patio
A7 11:20 18 Changmoon Park Prediction of Structures and Binding sites for V2R and V1AR vasopressin receptors
A8 11:38 3 Elena Fabrikant Prediction of the Structure and Binding Properties of a Human Histamine Receptor
A9 11:41 3 Daniel Koslover The P2Y1 Purinergic Receptor and its Ligand Binding Site
A10 11:44 3 Heather Wiencko New Structure and Function Predictions for the Beta1 Adrenergic Receptor
A11 11:47 3 Adam Griffith Structure of D1 dopamine receptor and binding of ligands
A13 11:50 3 Shebli Mehrazarin Prediction of Structures and Binding sites for GPR30 Estrogen receptors
A14 11:53 18 Victor Wai Tak Kam Better binding energies using neutral amino acids and SCREAMED side chain
A16 12:11 3 Frank Ducheneaux Benchmarking the APBS and Delphi PBE Solvers for Electrostatic Solvation Energies and the APBS Role within the CMDF Framework
A17 12:14 3 Peter Clark Cracking the Sulfation Code: Understanding the Interaction Between Glycosaminoglycans and Growth Factors
A18 12:17 3 Ismet Caglar Tanrikulu In Vivo and In Silico Screening of an E. coli Methionyl-tRNA Synthetase Library for the Incorporation of Azidonorleucine into Proteins
A19 12:20 3 Bjørn H. Lindqvist (Norway) Virus based self-assembly of protein arrays
Lunch 12:23 76 Poster Preview BI Patio
Session B: Multi-paradigm Modeling and simulation
Chairs: Jonas Oxgaard, Mario Blanco
B0 13:39 15 Andres Jaramillo-Botero Multiscale Modeling and Simulation: The Computational Materials Design Facility (CMDF)
B1 13:54 30 Adri van Duin Overview of current and developing directions for ReaxFF reactive force fields; applications to catalysis, fuel cells, solar cells, polymers and proteins
B2 14:24 3 Jef Dodson The Computational Materials Design Facility (CMDF): A Powerful Framework for Multiparadigm Multiscale Simulations
B3 14:27 3 Bill Goddard Multi-Paradigm Modeling Of Dynamical Crack Propagation in Silicon using the ReaxFF Reactive Force Field
B4 14:30 18 Sergey Zybin ReaxFF MD of energetic materials: combustion and shock detonation
B5 14:48 3 Sergey Zybin Atomistic simulation of Richtmyer-Meshkov instability in solids using the IBM Blue Gene Computer
B6 14:51 3 Peng Xu Integration of simulation ability for metals and alloys into CMDF via ITAP code
B7 14:54 18 Qing Zhang The Structure and Sliding Friction of Diamond-like Carbon Surfaces from Molecular Dynamics Simulations
B8 15:12 18 Qingsong Zhang New insights for structural properties of ferroelectrics, predictions of domain wall structures and migration
B9 15:30 3 Qingsong Zhang Multiscale predictions of domain wall migration in ferroelectrics
B10 15:33 3 Hyungjun Kim Implicit solvation strategies for coarse grain models of carbohydrates
B11 15:36 18 Tod Pascal DNA Power: Love Thy Neighbor
Break 15:54 20 BI Patio
B12 16:14 3 Zhitao Xu Barriers for ATP-ADP hydrolysis from QM and ReaxFF
B13 16:17 3 Youyong Li General Scaling Rules for Polymers based on the Continuous Self Avoiding Walk
B14 16:20 18 Andreas Bick (Scienomics) New amorphous builder and applications
B15 16:38 3 Peter Kekenes-Huskey Free energy from Weighted Histogram Analysis Method (WHAM): Talk MD study of ion flow through silica pores
B16 16:41 3 Prinsa Verma (INDIA) Nanophosphor Applications
B18 16:44 30 Jamil Tahir-Kheli Chiral Polaron Theory of Cuprate Superconductors
17:14 60 Poster Viewing
Banquet 18:30 90 Avery
Speaker 20:00 Roy A. Periana Breakthroughs in Activating CH4 and Prospects for the 21st Century