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

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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

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