| 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 |
