MSC 2007 Program

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

Thursday April 5, 2007

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