Sunday, December 11, 2005
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Morning Session
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1:30
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Bus Departs UCLA/Faculty Center
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4:00 - 4:30
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Check-In
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6:30 - 8:00
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Dinner
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Evening Session
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8:00 - 9:00
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Social Hour
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Monday, December 12, 2005
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Morning Session
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8:00 - 9:00
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Breakfast
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9:00 - 9:45
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Felix Otto (Rheinische Friedrich-Wilhelms-Universität Bonn)
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9:45 - 10:15
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Break
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10:15 - 11:00
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Dov Bai (Cornell University)
"Multiscale computations of simplified polyeptide models"
Presentation (PowerPoint File)
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11:00 - 11:45
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Mitchell Luskin (University of Minnesota, Twin Cities)
"Ergodic and Non-ergodic Systems for the Nose-Hoover Thermostat"
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12:00 - 1:00
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Lunch
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Afternoon Session
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3:30 - 4:15
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Arieh Warshel (University of Southern California)
"Some instructive time scale challenges in biophysical simulations; Enzyme dynamics, Charge-induced unfolding and more"
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4:15 - 4:45
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Break
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4:45 - 5:30
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Mark Tuckerman (New York University)
"QM/MM simulations of biochemical processes: Multi-scale methods and new ideas for molecular pseudopotentials"
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5:30 - 6:15
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Cecilia Clementi (Rice University)
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6:30 - 8:00
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Dinner
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Evening Session
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8:00 - 9:00
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Social Hour
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Tuesday, December 13, 2005
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Morning Session
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8:00 - 9:00
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Breakfast
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9:00 - 9:45
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Robin Hayes (New York University)
Presentation (PowerPoint File)
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9:45 - 10:15
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Break
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10:15 - 11:00
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Peter Smereka (University of Michigan)
Presentation (PDF File)
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11:00 - 11:45
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Alex Gottlieb (Wolfgang Pauli Institute)
"Electron Correlation and Quantum Entropy"
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12:00 - 1:00
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Lunch
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Afternoon Session
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2:00 - 5:15
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Free time
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5:15 - 5:45
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Roland Krause (Max Planck Institute for Infection Biology)
"What is proteomics?"
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5:45 - 6:15
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Russel Caflisch (UCLA)
"What is multiscale modeling?"
Presentation (PowerPoint File)
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6:30 - 8:00
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Dinner
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Evening Session
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8:00 - 8:30
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Frederic Legoll (Ecole Nationale Des Ponts et Chaussees (LAMI))
"Long time averaging for molecular dynamics simulations in the NVT ensemble"
Presentation (PDF File)
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8:30 - 9:00
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Andres Jaramillo-Botero (La Pontificia Universidad Javeriana)
"Computational Nanotechnology as an Enabling Tool for Proof of Concept Design of Molecular Positioners"
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9:00 - 9:30
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Axel Voigt (Center Of Advanced European Studies And Research)
"Coexisting fluid domains in biomembranes"
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9:30 - 10:00
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Social Hour
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Wednesday, December 14, 2005
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Morning Session
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8:00 - 9:00
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Breakfast
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9:00 - 10:15
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Blas Uberuaga (Los Alamos National Laboratory)
"Overview of Saddle Point/Path Finding Methods and Accelerated Molecular Dynamics Methods"
Presentation (PDF File)
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10:15 - 10:45
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Break
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10:45 - 11:30
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David Pettifor (University of Oxford)
"Review of IPAM mini-workshop on interatomic potentials"
Presentation (PDF File)
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11:30 - 11:55
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Ralf Drautz (University of Oxford)
"Recent developments in interatomic potentials for transition metals"
Presentation (PDF File)
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12:00 - 1:00
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Lunch
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Afternoon Session
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1:00 - 4:30
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Free time
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4:30 - 5:00
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Dimitri D. Vvedensky (Imperial College)
"Strategies for Multiscale Modelling"
Presentation (PowerPoint File)
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5:15 - 6:00
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Bjorn Engquist (Princeton University)
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6:00 - 6:30
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Open Discussion
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6:30 - 8:00
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Dinner
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Evening Session
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8:00 - 8:25
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Silvina Matysiak (Rice University)
"Minimalist protein model as a diagnostic tool for misfolding and aggregation"
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8:25 - 8:50
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Otto Anatole von Lilienfeld-Toal (New York University)
"Coarse-grained interaction potentials for polyaromatic hydrocarbons"
Presentation (PDF File)
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8:50 - 9:15
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Dionisios Margetis (Massachusetts Institute of Technology)
"Coarse graining of step edge kinetic models"
Presentation (PowerPoint File)
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9:15 - 10:00
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Social Hour
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Thursday, December 15, 2005
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Morning Session
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8:00 - 9:00
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Breakfast
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9:00 - 9:45
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Yannis Kevrekides (Princeton University)
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9:45 - 10:15
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Break
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10:15 - 10:40
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Payel Das (Rice University)
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10:40 - 11:05
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Alexandre Tkatchenko (Universidad Autonoma Metropolitana)
"Analytic theory of hexagonal adlayer on hexagonal substrate"
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11:05 - 11:30
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Gabriel Stoltz (École Nationale des Ponts-et-Chaussées (ENPC))
"(Non)equilibrium computation of free energy differences"
Presentation (PDF File)
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11:30 - 11:55
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Petr Plechac (University of Warwick)
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12:00 - 1:00
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Lunch
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Afternoon Session
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1:00 - 6:30
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Free time
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6:30 - 8:00
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Dinner
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Evening Session
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8:00 - 9:00
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Concluding Panel Discussion with Caflisch, Clementi, Ratsch and Social Hour
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Friday, December 16, 2005
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Morning Session
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8:00 - 9:00
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Breakfast
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9:00 - 9:45
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Tom Chou (UCLA)
"A one-dimensional exclusion theory for histone-DNA adsorption and wrapping"
Presentation (PDF File)
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9:45 - 10:30
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Claude Le Bris (École Nationale des Ponts-et-Chaussées)
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10:45 - 11:30
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Closing Ceremony
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12:00 - 1:00
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Lunch
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Afternoon Session
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1:00
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Bus Departs for UCLA
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4:30 - 5:30
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Bus Arrives at UCLA
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