Systematic Multiscale Modeling of Biomolecular System

Event Sponsor: 
Argonne National Laboratory and Computer Science Division Seminar-REVISED!
Start Date: 
May 21 2009 - 2:00pm to 3:00pm
Building 221, Room A216
Argonne National Laboratory
Gregory A. Voth
Speaker(s) Title: 
Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah
Ian Foster

A multiscale theoretical and computational methodology will be presented for studying biomolecular systems across multiple length and time scales. The approach provides a systematic connection between all-atom molecular dynamics, coarse-grained modeling, and mesoscopic phenomena. At the heart of the approach is the multiscale coarse-graining method for rigorously deriving coarse-grained models from the underlying molecular-scale interactions. Applications of the multiscale approach will be given for membranes and proteins, although the overall methodology is applicable to many other complex condensed matter systems. Recent applications to large protein complexes will also be described. The computational challenges and opportunities for this area of molecular modeling will be especially emphasized.

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