Thursday Focus Group: Molecular Dynamics and Sampling

Organizers:

Benedict Leimkuhler
Department of Mathematics
University of Leicester
b.leimkuhler@mcs.le.ac.uk
http://www.mcs.le.ac.uk/~bleimkuhler

Frederic Legoll
IMA
University of Minnesota
legoll@ima.umn.edu
http://www.ima.umn.edu/~legoll

The Molecular Dynamics and Sampling group will meet approximately every two weeks on Thursdays from February 2005. The group will investigate problems associated to the sampling of the phase space of biological or chemical systems, and will address both theoretical and numerical issues, as well as challenges encountered in the chemistry and biology communities. Fundamental issues include efficient sampling of corrugated landscapes, computation of free energy along reaction paths, accelerated dynamics, and stochastic vs. dynamical models and methods. The aim is to identify challenges and make rapid progress through the collaboration of people with diverse research backgrounds. Discussion will be led by current visitors at the IMA, U of Minnesota faculty and recognized experts in these fields. Participants from mathematics as well as chemistry, physics and biology are all welcome.