| 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 |