MSC 2002 Schedule (as of 6am, March 19)    
Thursday, March 21, 2002   All lectures in Beckman Institute Auditorium (134)
8:00 AM Registration BI courtyard
8:30 AM Bill Goddard Overview of Activities at the MSC
Biology Session: Mario Blanco, Chair    
9:00 AM Nagarajan Vaidehi Overview of Progress in computational biochemistry
9:25 AM Wely Floriano Cassandra: Virtual Ligand Screening (VLS)-Validation/Automation
9:45 AM Art Cho Strategies for Docking Ligands to Proteins
10:00 AM Break BI Courtyard
10:20 AM Rene Trabanino Strategies for predicting transmembrane regions in GPCR's
10:35 AM Spencer Hall Structure and Function of Olfactory Receptors
10:50 AM Peter Freddolino Structure and Function of Adrenergic Recptors
11:00 AM Eun Jung Choi Structure and Function of EDG/GPCR's
11:10 AM Deepshikha Datta Incorporation of natural and non-natural amino acids by amino acyl -tRNA synthetases.
11:25 AM David Zhang The Clash-Opportunity-Progressive Strategy for Design of Protein Binding Sites
11:45 AM Prabal Maiti DNA Nanotechnology
12:00 PM Lunch BI Courtyard
Materials Session: Rick Muller, Chair    
1:00 PM Adri van Duin ReaxFF reactive force field for Si-SiO2 materials
1:25 PM Qingsong Zhang Polarizable Reactive Force Fields for ferroelectrics
1:50 PM Qing Zhang Studies for wear Inhibitors and Aluminum Engines
2:15 PM Alejandro Strachan Shock induced detonation in RDX chemical response to mechanical loading
2:40 PM Break BI Courtyard
3:00 PM Darren Segall First Principles QM calculations of Peierls stress in metals
3:25 PM Guofeng Wang First Principles based multiscale modeling of single crystal plasticity
3:50 PM Hyon Jee Lee Bulk metalic glasses: phase behavior and dynamics
4:15 PM Peng Xu Viscosities of liquid metals and alloys and dependence on pressure
4:35 PM Tahir Cagin MD and particle exchange MC simulation of VITRELOY class alloys
5:00 PM Poster Session BI Courtyard
  Dean Philipp Design of catalysts for activation of polar olefins (wag)
  Jonas Oxgaard Pericyclic Radical Cation Reactions: limits of DFT
  Peter Meulbroek Equations of State in Hydrocarbon Exploration
  Peter Meulbroek Materials Properties Database
  Yong-Hoon Kim Space and Time Nonlocality in the Exchange Correlation Kernel for Excitonic Optical Responses
  Jeung Ku Kang SiO2 atomic layer deposition molecular nanowires on Si
  Jiyoung Heo Stability of Oxidized Bases in DNA
  John Eifler Design of tissue specific radioimaging agents for cancer detection and therapy.
  Victor Kam Efficacy of to Ile tRNA synthetase to natural amino acids
  Ryan Martin Icarus based Cassandra for Virtual Ligand Screening.
  John Wendel Testing of Strategies for predicting binding affinities to proteins
  Si Ping Han Optimized Pseudopotentials and Gaussian basis sets for DFT/PBE
  Masayasu Miyata Dielectric breakdown in semiconductor oxides
  Mark Rudner Explicit simulation of cavity effects in solavation models
  Xin Xu Mechansims of 1O2-H2O and O3-H2O2 reactions
  Jason Perry New Products from Schrodinger
  Hiroshi Taiko Mechanical and thermal property simulation for Nylon6
  Jason Keith asymmetric induction by Stoltz catalyst
  Darryl Willick MSC Computer Systems: Future Directions
  Deepshikha Datta Oxidation of H2O by Antibodies
  Weiqiao Deng First principles tests of H2 Storage in carbon
  Mamadou Diallo Structure/Properties of Humic Acid
  Sergio Aragon "Accurate hydrodynamic transport tensors for biomolecules"
6:00 PM Dinner Athenaeum
Friday, March 22, 2002   All lectures in Beckman Institute Auditorium (134)
7:00 AM BI Board of Directors Athanaeum (Invitation Only)
8:00 AM Registration BI courtyard
Polymers Session: Alejandro Strachan, Chair    
8:30 AM Mario Blanco Thermodynamic properties of molecular liquids and polymers with parallel computing
8:50 AM Shiang-Tai Lin Molecular Level Predictions for Electronic Noses
9:10 AM Rachel Niemer A priori Predictions of Phase Diagrams (Activity Coefficient Models for VLE)
9:30 AM Seung-Soon Jang self-assembled monolayers of Fluorocarbons
9:50 AM Ioana Cozmuta Exfoliation of Montmorrillonite for Clay Nanocomposites
10:10 AM Break  
10:30 AM Tahir Cagin Dendritic polymers: Atomistic and mesoscale simulations
10:50 AM Mamadou Diallo Dendritic Nanocale Chelating Agents. (Cu(II) Ions to PAMAM in Water
11:10 AM Valeria Molinero "Coarse Grain Modeling of Polysaccharides."
11:30 AM Youyong Li Structure of nylon-6 lamella
12:00 PM Lunch BI Courtyard
Catalysis + Semiconductor Session: Tahir Cagin, Chair    
1:00 PM Rick Muller Design of CH4 activation catalysts
1:20 PM Xin Xu The mechanism of the Periana CH4 to CH3OH catalyst
1:40 PM Smith Nielson Fundamentals of C-H Activation by 16-Electron Metal Complexes
2:00 PM Hiroshi Tsuge Fisher-Tropsch catalysis on Fe, Co, Ni
2:20 PM Boris Merinov Site preferences and acidities in zeolites
2:40 PM Break BI Courtyard
3:00 PM Jason Perry Band Calculations on cuprates (LaSrCuO), Insights on Superconductivity
3:20 PM Jamil Tahir-Kheli Predictions of current/voltage and dielectric breakdown in semiconductors
3:40 PM Weiqiao Deng NanoElectronics-current/voltage in a molecular switch
4:00 PM Mike Feldmann Quantum Monte Carlo: decorrelation strategy
4:20 PM Chip Kent Quantum Monte Carlo: The Tera Flop Kilobuck computer
4:40 PM Accelrys New products from Accelrys
5:00 AM Posters BI Courtyard
6:00 PM Informal Dinner to be announced

Last Updated on 3/19/02
By Dr. William Goddard