Rare Events in High-Dimensional Systems - IPAM

Rare Events in High-Dimensional Systems

February 23 - 27, 2009

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, February 23, 2009

Morning Session

08:00-08:50
Check-In/Light Breakfast (Hosted by IPAM)
08:50-09:00
Welcome and Opening Remarks
09:00-09:50
Christof Schuette (Free University of Berlin and Zuse Institute Berlin)
Transition Network Approaches to Protein Folding
10:00-10:15
Break
10:15-11:05
Cecilia Clementi (Freie Universität Berlin)
Title not available
11:15-11:30
Break
11:30-12:20
John Chodera (University of California, Berkeley (UC Berkeley))
Bridging timescales between atomistic simulation and experiments with master equation models of protein folding and dynamics

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Frank Noe (Freie Universität Berlin)
Markov state models and folding pathways for macromolecules
15:30-16:00
Break
16:00-16:50
Vijay Pande (Stanford University)
Simulating long time scale phenomena with Markov State Models
17:00-19:00
Poster Session & Reception (Hosted by IPAM)

Tuesday, February 24, 2009

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
David Chandler (University of California, Berkeley (UC Berkeley))
Sampling large deviation functions and order-disorder in trajectory space
10:00-10:15
Break
10:15-11:05
Bernhardt Trout (Massachusetts Institute of Technology)
Investigating Complex Molecular Processes Via Likelihood Maximization and the Finite Temperature String Method
11:15-11:30
Break
11:30-12:20
Peter Bolhuis (Universiteit van Amsterdam)
Efficient sampling of trajectories connecting arbitrary states

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Jorge Kurchan (École Supérieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI))
Mapping out of equilibrium into equilibrium
15:00-15:15
Break
15:15-16:05
Baron Peters (University of California, Santa Barbara (UC Santa Barbara))
Accurate reaction coordinates and transition state ensembles from simulation: applications to nucleation
16:15-16:30
Break
16:30-17:20
Ioannis Kevrekidis (Princeton University)
Some computational examples of rare events in complex systems

Wednesday, February 25, 2009

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Ron Elber (University of Texas at Austin)
Computing rates on rough energy landscapes with Milestoning
10:00-10:15
Break
10:15-11:05
Arthur Voter (Los Alamos National Laboratory)
Recent advances and ongoing challenges in accelerated molecular dynamics methods
11:15-11:30
Break
11:30-12:20
Kristen Fichthorn (Pennsylvania State University)
Accelerated Molecular Dynamics with the Bond Boost Method

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Graeme Henkelman (University of Texas at Austin)
Adaptive kinetic Monte Carlo for simulating dynamics in atomic systems
15:00-15:15
Break
15:15-16:05
Normand Mousseau (University of Montreal)
Kinetic activation-relaxation technique: An off-lattice self-learning kinetic Monte Carlo algorithm
16:15-16:30
Break
16:30-17:20
Weiqing Ren (New York University)
The string method for computing transition pathways in complex systems

Thursday, February 26, 2009

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Benoit Roux (University of Chicago)
Mapping large conformation transitions in biomolecular systems
10:00-10:15
Break
10:15-11:05
Gérard Ben Arous (New York University)
Universal phenomena for slow relaxation in random media
11:15-11:30
Break
11:30-12:20
Mark Tuckerman (New York University)
Enhanced conformational sampling and free energies via novel spatial-warping transformations and adiabatic dynamics.

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Giovanni Bussi (Università di Modena)
Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations
15:30-16:00
Break
16:00-16:50
Gerard Barkema (Utrecht University)
Simulation and theory of nucleation

Friday, February 27, 2009

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Eric Vanden-Eijnden (Courant Institute of Mathematical Sciences)
Transition Path Theory or how to explain the mechanism of reactive events in complex systems.
10:00-10:15
Break
10:15-11:05
Maddalena Venturoli (New York University)
Markovian milestoning with Voronoi tessellations
11:15-11:30
Break
11:30-12:20
Giovanni Ciccotti (Università di Roma “La Sapienza”)
Minimum Free Energy paths and the Kinetics of phase transitions in two dimensional Ising models

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Sara Bonella (Università di Roma “La Sapienza”)
Free energy barriers for local hydrogen diffusion in sodium alanates
15:30-16:00
Break
16:00-16:50
Thomas Miller (California Institute of Technology)
Understanding the dynamics of hydrophobic assembly
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