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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
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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.
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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
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Beckman Institute Auditorium
400 S. Wilson Ave,
Building #74, Room 134
November 15 -- 16, 2002
LIST OF PARTICIPANTS
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Schedule
15
NOVEMBER, FRIDAY
Morning Session:
Moderator, Jerrold Marsden, Caltech / CIMMS Director
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9:55
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Welcome, Opening Remarks
Jerrold Marsden, Director |
10:00
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Peter Deuflhard
From Molecular Dynamics to Conformation Dynamics
in the Virtual Drug Design Lab
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10:45
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Coffee
and Discussion
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11:00
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Christof Schuette
The Effect of Fast Scales on the Macroscopic Dynamics of Biomolecular Systems
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11:45
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Poster
Session and Lunch
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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
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15
NOVEMBER, FRIDAY
Afternoon Session:
Moderator, Mitchell Luskin, University of Minnesota
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1:30
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Michael Dellnitz
The Identification of Almost Invariant Sets Using Graph Theory
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2:15
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Niles Pierce
Computational Biomolecular Design
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3:00
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Coffee
and Discussion
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3:15
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Ken Dill
Searching for Global Minima in Protein Folding
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4:00
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Ben Leimkuhler
New Ensembles and Integrators for Accelerated Sampling
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4:45
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Ron Elber
Long Time Dynamics of Complex Systems
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5:30
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Discussion
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5:45
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Close for the day
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16
NOVEMBER, SATURDAY
Morning Session:
Moderator, Peter Deuflhard, ZIB Director
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9:00
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Robert Littlejohn
Semiclassical Approaches to Ro-Vibrational Coupling
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9:45
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Coffee
and Discussion |
10:00
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Giovanni Ciccotti
Quantum-Classical Dynamics and Statistical Mechanics by Partial Wigner Approach
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10:45
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Coffee
and Discussion |
11:00
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Bob Skeel
Why Does Molecular Dynamics Work?
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11:45
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Poster
Session and Lunch
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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
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15
NOVEMBER, SATURDAY
Afternoon Session:
Moderator, Emily Carter, UCLA
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1:15
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Sharon Hammes-Schiffer
Hybrid Quantum-Classical Molecular Dynamics of Hydrogen Transfer Reactions in Enzymes
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2:00
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Mark Tuckerman
A Novel Variable Transformation Approach for Enhancing Conformational
Sampling in Complex Systems
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2:45
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Coffee
and Discussion |
3:00
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Francois Gygi
Large-Scale First-Principles Simulations
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3:45
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Discussion
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4:00
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Wrap up Panel Discussion
Emily Carter (Chair)
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PANELISTS:
Bill Goddard, Caltech
Mitchell Luskin, U Minnesota
Jerry Marsden, Caltech
Hideo Mabuchi, Caltech
Achi Brandt, Weizmann Institute
Aron Kupperman, Caltech
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5:00
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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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