| Talk # | Time | Duration | Speaker | Title |
|---|
| Registration | 08:00 | 50 | Shirley Wu, Yvonne Goddard, Trish Callaghan - BI Patio or NE porch, Coffee |
| Session: Biotechnology |
| Chairs: Boris Merinov and Sergey Zybin |
| | 08:50 | 10 | Harry Gray | Introduction to Caltech |
| A1 | 09:00 | 25 | William Goddard | Overview of the MSC in 2007 |
| A2 | 09:25 | 25 | Ravi Abrol | Improved Methods for Predicting the Structure and Function of G Protein-Coupled Receptors |
| A3 | 09:50 | 15 | Victor Wai Tak Kam | Advances in protein design and docking: Screaming and Neutral Residues |
| A4 | 10:05 | 3 | John Wendel | MSC-Dock-Scream for complete and reliable docking of ligands to proteins |
| A5 | 10:08 | 3 | Adam Griffith | Recent Improvements to the Ligand Docking Methodology (GenMSCDock) |
| A6 | 10:11 | 0 | Pete Kekenes-Huskey | A Recursive, Metropolis Monte Carlo Rotamer Design Algorithm |
| Break | 10:11 | 20 | | BI Patio |
| A7 | 10:31 | 15 | Jenelle Bray | Predictions of the Binding Site of Agonists and Antagonists to Serotonin 2c |
| A8 | 10:46 | 15 | Changmoon Park | Studies on the ligands of Urotensin II receptor: pKa and binding mode |
| A9 | 11:01 | 15 | Youyong Li | The structure and function prediction of human urotensin Receptor (UT2R) |
| A10 | 11:16 | 15 | Soo-Kyung Kim | Binding sites and structure for antagonists to the Urotensin II receptor |
| A11 | 11:31 | 3 | Ravi Abrol | Structural basis for bitter-tastant selectivity and specificity of the hTAS2R47 receptor |
| A12 | 11:34 | 3 | Jiyoung Heo | Structure prediction of human glucagon-like peptide 1 receptor |
| A13 | 11:37 | 3 | Jiyoung Heo | Virtual ligand screening of chemical libraries for mouse MrgC11 receptor |
| A14 | 11:40 | 3 | Adam Griffith | Function of the Human Dopamine D1 Receptor |
| A15 | 11:43 | 3 | Heather L. Wiencko | Predicted 3D Binding Site for Agonists to Predicted Structure of the α2a Adrenergic Receptor |
| A16 | 11:46 | 3 | Henry Levenson | Muscarinic Acetylcholine Receptors: structure and binding to M1 |
| A17 | 11:49 | 3 | Victor Wai Tak Kam | Design of Trp tRNA synthetase for Incorporation of Non-Natural Amino Acids |
| A18 | 11:52 | 3 | I. Caglar Tanrikulu | Discovery of a diverse set of MetRS mutants that activate azidonorleucine: Collecting in vivo data for an in silico study |
| A19 | 11:55 | 3 | Youyong Li | Signal transduction of the HAMP domain in four helix bundels from Molecular Dynamics |
| A20 | 11:58 | 3 | Zhitao Xu | ATP hydrolysis in aqueous solution. Associative or dissociative? |
| Lunch | 12:01 | 79 | Poster Preview | BI Patio |
| Session: Environment and Materials |
| Chairs: Ravi Abrol and Soo-Kyung Kim |
| B1 | 13:20 | 25 | Mamadou Diallo | Overview of the MSC Program on the Cellular Uptake and Toxicity of Dendrimers |
| B2 | 13:45 | 15 | Slava Bryantsev | Predicted pKa Amines, Diamines, and Aminoamides from DFT |
| B3 | 14:00 | 3 | Slava Bryantsev | Complexation of Copper(II) Ion in Aqueous Solution using DFT and COSMO Solvation |
| B4 | 14:03 | 15 | Mario Blanco | Calculation of entropy from Molecular Dynamics: First Principles Thermodynamics |
| B5 | 14:18 | 3 | Chinghang (Candy) Tong | Secondary aerosol formation from atmospheric reactions of aliphatic amines |
| B6 | 14:21 | 25 | Yongchun Tang | Overview of activities in the Power, Energy, Environmental Center (PEER) |
| Break | 14:46 | 20 | | BI Patio |
| C1 | 15:06 | 15 | Andres Jaramillo-Botero | Multiparadigm and Multiscale Simulations: the revised CMDF architecture |
| C2 | 15:21 | 15 | Yi Liu | Methodology Synergy in CMDF: Towards Multi-scale Multi-paradigm Simulation |
| C3 | 15:36 | 3 | Andres Jaramillo-Botero | Formulation Stiffness and Bad Contacts in Internal Coordinates Constrained Molecular Dynamics |
| C4 | 15:39 | 15 | Amos Anderson | Quantum Monte Carlo for High Accuracy ab initio Calculations |
| C6 | 15:54 | 3 | Pete Kekenes-Huskey | Simulation of ion transport in nanoporous silicates via WHAM |
| D1 | 15:57 | 15 | Sergey Zybin | Overview of energetic materials research at MSC |
| D2 | 16:12 | 3 | Sergey Zybin | Ultrafast laser ablation - a novel detection scheme of improvised explosive devices |
| D3 | 16:15 | 3 | Yi Liu | Thermal Shock Decomposition in Energetic Materials |
| D4 | 16:18 | 3 | Peng Xu | Shear Sensitivity of Energetic Materials (PETN) from Simulations |
| E1 | 16:21 | 15 | Qing Zhang | Revisiting Friction laws at the microscale: the Diamond surface |
| E2 | 16:36 | 3 | Qing Zhang | Structure of Diamond-like carbon from MD simulations |
| E3 | 16:39 | 3 | Jonathan Mueller | Diffusion of Copper in Silicon |
| E4 | 16:42 | 3 | Peng Xu | Flow Properties of amorphous Al-Ni Alloys |
| | 16:45 | 60 | Poster Viewing | |
| | 17:45 | 15 | Poster Session Ends | walk to Bill Goddard's house for Banquet |
| Hors D'eorves | 18:00 | 30 |
| Dinner | 18:30 | 90 |
| Speaker (F) | 20:00 | 45 | Jim Heath | Scientific Opportunities Enabled by Ultra-High Density Electronic Circuitry Fabrication |