1996 MSC Annual Meeting Program


THURSDAY, MARCH 21, 1996

7:30 - 8:30 Registration
coffee, pastries - BI Courtyard
Morning Session (Chairman Siddharth Dasgupta)
134 Beckman Institute Auditorium
8:30 - 9:30 William Goddard
Recent Progress and Plans of the MSC
9:30 - 10:00 Tahir Cagin
Million Atom Simulations (MPSim)
10:00 - 10:30 Tahir Cagin
Mesoscale Simulations (NEMD)
10:30 - 11:00 coffee break - BI Courtyard
11:00- 11:20 Seiichi Kashihara (Asahi)
Gas Diffusion in Amorphous Polymers
11:20- 11:30 Guanhua Gao
Nanomachine Simulations (planetary gear)
11:30 - 12:00 Mario Blanco
Process Simulations
12:00 - 12:20 Seth Marder (BI)
Molecular Approaches to Functional Materials
12:20 - 12:30 Kevin Doody (IA)
Industrial Associates at Caltech
12:30 - 1:30 Sandwich Buffet - BI Courtyard
Afternoon Session (Chairman Yongchun Tang, Chevron)
- 134 Beckman Institute Auditorium
1:30 - 1:50 Jason Perry
Modeling Gasoline Reformation
1:50 - 2:10 John Shinn (Chevron)
Refinery Modeling
2:10 - 2:30 Cun Feng Fan (MSI)
Self-assembled Monolayers (SAM)
2:30 - 3:00 Sunder Ramachandran
The SAM Model of Corrosion Inhibitors
3:00 - 3:10 Mario Blanco
New Designs for Corrosion Inhibitors
3:10 - 3:30 Mario Blanco
Modeling of Scale Inhibitors and Dissolvers
3:30 - 4:00 coffee break - BI Courtyard
4:00 - 4:15 Abner Mintz
Inhibitors for Naturally Occurring Radioactive Materials
4:15 - 4:40 Mamadou Diallo
Modeling of Asphaltenes and Demulsifiers
4:40 - 5:10 Shaoyi Jiang
Modeling of Wear Inhibitors
5:10 - 5:30 Komala Krishnaswamy
Modeling of Supercritical Extractions
Evening Session (Chairman W. A. Goddard) - Athenaeum
6:30 - 7:00 No host cocktails
7:00 - 8:30 Dinner
8:30 - 9:15 Stephen Taylor (CompSci)
Compilers for Parallelization of Irregular Problems

Friday, March 22, 1996

7:00 - 8:30 MSC Board Breakfast Athenaeum (MSC Board only)
8:00 - 8:30 coffee break - BI Courtyard (all other attendees)
Morning Session (Chairman Mario Blanco) - 134 Beckman Institute Auditorium
8:30 - 8:40 Steve Koonin (Provost)
The Caltech Biological Science Initiative
8:40 - 9:00 Peter Dervan (Chr. Ch.)
New Thrusts in Biological Sciences
9:00 - 9:30 Siddharth Dasgupta
Accurate Force Fields for Biological Sciences
9:30 - 9:50 Siddharth Dasgupta
Are Salt Bridges Stable?
9:50 - 10:00 Ken Brameld
Puckering of Sugars
10:00 - 10:20 Ken Brameld
Substrate Assistance in Chitin Hydrolysis
10:20 - 10:30 Nagarajan Vaidehi
Rhinovirus-14 Drug Simulations
10:30 - 11:00 coffee break - BI Courtyard
11:00 - 11:20 Ben Ramirez
Design of Biological Systems
11:20 - 11:30 Ruth Ann Bertsch
Dynamics of a Helix Folding
11:30 - 12:30 Posters: Oral Summaries (WAG Chairman)
12:30 - 1:45 Sandwich Buffet - BI Courtyard
Viewing of Posters - BI Courtyard
Afternoon Session (Chairman Tahir Cagin)
134 Beckman Institute Auditorium
1:45 - 2:15 Daqi Lu
New Strategies for Protein Folding
2:15 - 2:30 Guanhua Gao
Nanomachine Simulations (planetary gear)
2:15 - 2:45 Jean-Marc Langlois (Schrodinger Inc.)
Advances in Quantum Chemical Calculations
2:45 - 3:15 Xiaojie Chen
Simulation of Semiconductor Surfaces [GaN]
3:15 - 3:45 coffee break - BI Courtyard
3:45 - 4:15 Joseph Perry
New Devices using NLO materials
4:15 - 4:45 Xinlei Hua
Mechanisms of Forming C60 Buckyballs
4:45 - 5:15 Bao Ling Tsai
Metalorganic MBE Growth of HgCdTe
5:15 - 5:30 W.A. Goddard III
Closing Remarks
6:30 - 8:30 Informal dinner at WAG house for out of town visitors

Posters

Beckman Institute Courtyard
Friday, March 22, 1996
11:00 - 6:00 pm
P1 Metallocene catalysts Chris Brandow P2 Ru ROMP catalysis Chris Kankel P3 Organic superconductors Ersan Demiralp P4 Hi Tc superconductors Jamil Tahir-Kheli P5 Drug discovery workbench Ken Brameld P6 Pressure effects on protein structure Wely Floriano and Marco Nascimento P7 Dendrimers Paul Miklis P8 Surface Tension Michael Belmares P9 Glass simulations Ersan Demiralp and Tahir Cagin P10 STM molecules/graphite Francisco Faglioni P11 Metal alloy simulations Tahir Cagin and Yoshitaka Kimura P12 Nucleation from First Principles Richard McClurg P13 MSC computers and software Darryl Willick and Jim Kendall P14 Dynamics of a Helix Folding Ruth Ann Bertsch P15 Rhinovirus-14 Drug Simulations Nagarajan Vaidehi P16 First Principles vdW FF Parameters Jim Gerdy P17 Predictions of NLO properties Daqi Lu P18 Nanomachine Simulations (planetary gear) Guanhua Gao and Tahir Cagin P19 Applications of NEMD Khalid Mansour (Cray) and Tahir Cagin P20 Chemical engineering Applications on the Mac Hiroshi Yamamoto (Asahi Glass)

MSC Hardware/Software Partners

MSI                             New Software products
Schrodinger                     New Software products
HP                              New Hardware products
SGI                             New Hardware products