| Name | Institution | Type | Time | Title | |
| Morning Thursday March 23, 2000 | Beckman Institute Auditorium(134-74) | ||||
| 8:00 | Registration | BI Courtyard | Coffee, Rolls | ||
| 8:30 | Caltech Official #1 | Caltech | Talk | 15 | Introduction to Caltech |
| William A. Goddard | MSC | Talk | 30 | The First Decade of the Materials and Process Simulation Center | |
| Nagarajan Vaidehi | MSC | Talk | 30 | Recent Advances in Simulation of Biological Processes and Bioengineering at the MSC | |
| Wely Floriano | MSC | Talk | 20 | First principles predictions of the structure and activity of Olfactory Receptors | |
| Derek Debe | MSC | Talk | 25 | First principles predictions of the rates for protein folding | |
| 10:30 | Break | BI Courtyard | |||
| 10:45 | Joe Danzer | MSC | Talk | 25 | First principles predictions of protein tertiary structures |
| Osamu Kitao | NIMC,Tsukuba, Japan | Talk | 20 | Theoretical Studies of Electron Transfer at Photosynthetic Reaction Centers | |
| John Wendell | MSC | Poster | 5 | Computational Approaches to Combinatorial Pharmaceutical Chemistry | |
| Barry Olafson | MSC | Poster | 5 | Predictions of relative binding to MHC | |
| Changmoon Park | MSC | Poster | 5 | First principles predictions of the preferences for secondary structure | |
| Yi Tang/Vaidehi | MSC/Chem. Eng. (Tirrell) | Poster | 5 | Predictions and experiment on modified leucine zipper proteins for artificial gels | |
| Pin Wang/Vaidehi | MSC/Chem. Eng. (Tirrell) | Poster | 5 | New Non-natural amino acids for Protein Engineering | |
| Hanna Rapaport/Tahir | Chem. Eng. (Tirrell) | Poster | 5 | Bioengineering with beta sheet structures | |
| Georgios Zamanakos | MSC/Biology | Poster | 5 | Stability of beta sheet polyglutamine repeats in neurodegenerative diseases | |
| Nagarajan Vaidehi | MSC | Poster | 5 | Bionanotechnology: Design of self assembling rigid DNA units | |
| Larry Sowers/Jang | City Hope | Poster | 5 | Experimental and QM studies of the origin of chemical mutagenesis | |
| Jack Shively/Jang | City Hope | Poster | 5 | Experimental and QM studies of molecules for radiochemotherapy | |
| Deepshika Datta | MSC/Children's Hospital | Poster | 5 | Design of Inhibitors for E.coli invasion of the Brain microvascular Endothelial Cells | |
| Matt Carlson | MSC | Poster | 5 | The BUFF Force field for proteins | |
| Felipe Jimenez/Blanco | Loma Linda U. | Poster | 5 | Scallop Abductin Translates Hydrophobicity to Elasticity | |
| Eugene Roberts/Floriano | City Hope | Poster | 5 | Design of lead antagonists for glucocorticoid receptor for transcriptional regulation | |
| Changmoon Park/Blanco | MSC | Poster | 5 | Improved Cavity terms for solvation calculations | |
| Robert (Smith) Nielsen | MSC | Poster | 5 | Atomistic Models of Hydrodesulfurization Catalysis over Co/MoS2 | |
| Chip Kent/Feldmann | MSC | Poster | 5 | Quantum Monte Carlo Quantum Chemistry - New developments at the MSC | |
| Darryl Willick/Ryan Martin | MSC | Poster | 5 | MSC Computers | |
| David Valenta/Dick Peake | HP | Poster | 5 | The HP-V class | |
| John Thornley/Muller | U. Virginia | Poster | 5 | New Parallelization tools for NT/PC architectures applied to QM and MD | |
| Kozo Aoki | NIMC,Tsukuba, Japan | Poster | 5 | Theoretical Studies on Photoinduced Electron Transfer at Dye Synthesized Solar Cells | |
| 12:40 | Lunch, Poster Session | BI Courtyard | |||
| Afternoon Thursday March 23, 2000 | Beckman Institute Auditorium(134-74) | ||||
| 13:40 | Daniel Mainz | MSC | Talk | 20 | Solvation in Molecular Dynamics and Quantum Chemistry |
| Rick Muller | MSC | Talk | 25 | Recent Advances in Quantum Chemistry: application to CVD of amorphous Si | |
| Dean Phillipp | MSC | Talk | 30 | Mechanism and Modeling of Brookhardt-type polymerization Catalysts | |
| Cecco Faglioni | MSC | Talk | 30 | Mechanism for the Karstedt Catalized Hydrosilylation Reaction | |
| 15:25 | Break | BI Courtyard | |||
| Jeremy Kua | MSC | Talk | 30 | Mechanistic Insights into the Periana/Catalytica CH4 to CH3OH catalyst | |
| Yongchun Tang | PEER | Talk | 25 | C1 Catalysis for Gas to Liquid: a joint Project at PEER/MSC | |
| Yun Hee Jang | MSC | Talk | 25 | Selective (Amm)Oxidation of Propene on Bismuth Molybdates | |
| Rick Muller | MSC | Talk | 25 | Mechanism of the Grubbs Ru-Carbene Metathesis Catalyst | |
| Adri Van Duin | U. Newcastle/MSC | Talk | 25 | A new reactive FF for hydrocarbons and all-carbon materials | |
| George Vacek | Schrodinger | Talk | 25 | New Technology for Quantum and Classical Simulations (Jaguar, Macromodel, and Maestro)" | |
| Quan Hua Chen | Hong Kong U. | Talk | 20 | Localized-Density-Matrix Method and Its Applications | |
| 18:20 | Finish for day | ||||
| 18:00 | Dinner | Athenaeum | serve at 18:30 | ||
| 19:30 | After Dinner Speaker | Athenaeum | Talk | 60 | biological synthesis of novel polymer systems. |
| 20:30 | finish | ||||
| Morning Friday March 24, 2000 | Beckman Institute Auditorium(134-74) | ||||
| 7:00 | MSC Advisory Board | Athenaeum | Breakfast Meeting | ||
| 8:00 | Registration | BI Courtyard | Coffee, Rolls | ||
| 8:30 | Caltech Official #2 | Caltech | Talk | 15 | Introduction to Caltech |
| Yongchun Tang | Chevron/PEER | Talk | 30 | The Petroleum Energy and Environment Research Center at Caltech: Goals and activities | |
| Mario Blanco | MSC | Talk | 30 | Ab initio Thermodynamics with Applications to Molecular Sensor Design | |
| Peter Meulbroek | MSC | Talk | 25 | Chemical inputs into oil basin modeling | |
| Mamadou Diallo | MSC/Howard | Talk | 25 | Structure and properties of asphaltenes from MD and experiment | |
| 10:45 | Break | BI Courtyard | |||
| 11:00 | Debashis Chakraborty | MSC | Talk | 30 | Detonation Chemistry of High Explosives (HMX and RDX) |
| Yanhua Zhou | MSC | Poster | 5 | MD studies of corrosion and wear inhibitors | |
| Hiroshi Yamamoto | Asahi Glass | Poster | 5 | Web based tools for predicting properties of molecules and polymers | |
| Weiqiao Deng | MSC | Poster | 5 | Hexagonal GaN Growth and Reconstruction | |
| Eugene Heifets | MSC | Poster | 5 | Shell model studies of perovskite surfaces | |
| Yuzuru Sato/Heifets | Epson | Poster | 5 | Modeling of the SiO2/Si interface | |
| Georgios Zamanakos | MSC | Poster | 5 | Mesoscale description of dendritic polymers | |
| Qingsong Zhang | MSC | Poster | 5 | Ferroelectric Materials | |
| Sandeep Sane/Caldwell | Aero/Caltech | Poster | 5 | Dynamical properties of polymers | |
| Siddharth Dasgupta | MSC | Poster | 5 | New FF for Energetic Materials | |
| Ioana Cozmuta | MSC | Poster | 5 | Modeling Radon diffusion through concrete | |
| Michael Doyle | MSI | Poster | 5 | MSI activities on Formulations/Informatics and the NT Based Simulations | |
| Jiabo Li | private | Poster | 5 | VB2000: The best of GVB and CASCF in a fast simple package | |
| Hyon-Jee Lee | MSC/Materials Science | Poster | 5 | MD simulation of supercooled liquids and glasses | |
| Yue Qi | MSC | Poster | 5 | Melting of metal drops | |
| Lunch and Poster Session | BI Courtyard | ||||
| 12:35 | |||||
| Afternoon Friday March 24, 2000 | Beckman Institute Auditorium(134-74) | ||||
| 13:35 | Gregg Caldwell | MSC | Talk | 30 | Equation of State structures of polymers (Estain and Kel-F to Fluorinated acrolates) |
| Tahir Cagin | MSC | Talk | 30 | The MSC strategies in materials and mesoscale simulations | |
| Alejandro Strachan | MSC | Talk | 30 | First principles FF for Ta; the nanoscale description of spallation failure | |
| Guofeng Wang | MSC | Talk | 25 | Molecular Dynamics Simulations of 1/2a<111> Screw Dislocation in Ta | |
| 15:30 | Break | BI Courtyard | |||
| 15:45 | Yue Qi | MSC | Talk | 20 | Dislocations energetics and dynamics in fcc materials |
| Jianwei Che | MSC | Talk | 25 | The thermal conductivity in nanostructures; Simulation of nanostructured diamond | |
| Mike Gardos | Raytheon | Talk | 25 | Chemically based strategies in tribology | |
| Gyeong Hwang | MSC | Talk | 25 | Mesoscale description of B diffusion in Si | |
| Dave Rigby | MSI | Talk | 25 | MSI consortia and technology | |
| Siddharth Dasgupta | MSC | Talk | 15 | Wrap Up | |
| 18:00 | Finish | ||||
| 18:30 | Dinner | WAG's house | 950 Arden Road, 0.9 miles from BI auditorium. Serve at 18:30 |