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CIMMS-IPAM Workshop
Molecular Modeling and Computation:
Perspectives and Challenges

November 15 - 16, 2002 (Friday and Saturday)

Theme | Schedule | Organizing Committee | Register | CIMMS Home

This CIMMS/Caltech workshop is complementary to and supportive of the IPAM workshop "Modeling and Simulation for Materials" November 19 - 22, 2002.

Attendees of each workshop are encouraged to attend as much of the other as possible. Leading researchers from around the world will give their perspectives and latest results in this exciting area.

There will be an opportunity for students and postdocs to present their results at poster sessions on each of the two meeting days, during lunch.

If you would like to attend this workshop, please complete the registration form. More information about lodging, transportation, and the Caltech area is available at our visitors' information page .

GALLERY

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Theme

As the title "Molecular Modeling and Computation: Perspectives and Challenges" suggests, a goal of this workshop is to assess where the subject of molecular modeling for both small molecules and biomolecules and the associated computational challenges stand at the present time and what the prospects are for the future.

The organizers are interested in, amongst others, multiscale modeling, computation, and practical issues. Methods such as geometric integrators, model reduction or other techniques for finding lower dimensional models, graph theoretic and dynamical systems methods and methods that link quantum and classical modeling.

Speakers are strongly encouraged to spend a considerable fraction of their talks giving a broad overview of the subject, consistent with this theme, and to make the material accessible to people with diverse backgrounds.

All members of the Caltech and surrounding academic communities are welcome to attend.

Poster Presentations

The poster boards are 30" x 40", which hold about 9 letter-sized (8.5" x 11") sheets. Presenters should give a summary of their work to fit on 9 letter-sized sheets and should be prepared to discuss their work with interested parties that will be viewing the posters.

If you are planning to present a poster, please register and send us the title and abstract of your poster.

Poster Abstracts

Beckman Institute Auditorium
400 S. Wilson Ave,
Building #74, Room 134
November 15 -- 16, 2002



LIST OF PARTICIPANTS

Schedule

15 NOVEMBER, FRIDAY
Morning Session:
Moderator, Jerrold Marsden, Caltech / CIMMS Director
9:55
Welcome, Opening Remarks
Jerrold Marsden, Director
10:00
Peter Deuflhard
From Molecular Dynamics to Conformation Dynamics in the Virtual Drug Design Lab
10:45

Coffee and Discussion

11:00
Christof Schuette
The Effect of Fast Scales on the Macroscopic Dynamics of Biomolecular Systems
11:45
Poster Session and Lunch
 
Andrew Berglund
Harish Bhat
Kumar Bobba
Alfredo Cárdenas and Ron Elber
John Chodera
Razvan Fetecau
Carsten Hartmann
Zhidong Jia
Benjamin Rahn
Wei Wang
Marcus Weber
15 NOVEMBER, FRIDAY
Afternoon Session:
Moderator, Mitchell Luskin, University of Minnesota
1:30
Michael Dellnitz
The Identification of Almost Invariant Sets Using Graph Theory
2:15
Niles Pierce
Computational Biomolecular Design
3:00
Coffee and Discussion
3:15
Ken Dill
Searching for Global Minima in Protein Folding
4:00
Ben Leimkuhler
New Ensembles and Integrators for Accelerated Sampling
4:45
Ron Elber
Long Time Dynamics of Complex Systems
5:30
Discussion
5:45
Close for the day
16 NOVEMBER, SATURDAY
Morning Session:
Moderator, Peter Deuflhard, ZIB Director
9:00
Robert Littlejohn
Semiclassical Approaches to Ro-Vibrational Coupling
9:45
Coffee and Discussion
10:00
Giovanni Ciccotti
Quantum-Classical Dynamics and Statistical Mechanics by Partial Wigner Approach
10:45
Coffee and Discussion
11:00
Bob Skeel
Why Does Molecular Dynamics Work?
11:45
Poster Session and Lunch
 
Danny Barash
Matthew Cargo
David Hardy
Jesus Izaguirre and Qun Ma
Melvin Leok
Florence J. Lin
Qun Ma, Jesus Izaguirre, and  Robert Skeel
Peter Minary
Matthias Reinsch
Matthew West
Kim Wong
15 NOVEMBER, SATURDAY
Afternoon Session:
Moderator, Emily Carter, UCLA
1:15
Sharon Hammes-Schiffer
Hybrid Quantum-Classical Molecular Dynamics of Hydrogen Transfer Reactions in Enzymes
2:00
Mark Tuckerman
A Novel Variable Transformation Approach for Enhancing Conformational Sampling in Complex Systems
2:45
Coffee and Discussion
3:00
Francois Gygi
Large-Scale First-Principles Simulations
3:45
Discussion
4:00
Wrap up Panel Discussion
Emily Carter (Chair)
 
PANELISTS:
Bill Goddard, Caltech
Mitchell Luskin, U Minnesota
Jerry Marsden, Caltech
Hideo Mabuchi, Caltech
Achi Brandt, Weizmann Institute
Aron Kupperman, Caltech
5:00
Close of the Workshop
 
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Organizing Committee:


Jerry Marsden,
Chair, Caltech
Emily Carter, University California Los Angeles
Peter Deuflhard, Konrad-Zuse-Zentrum Berlin
Mitchell Luskin, Minnesota
Matt West, Poster Chair, Caltech

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