Molecular dynamics in mesoscopic solvents

Thursday, November 6, 2008 - 11:00am - 11:45am
EE/CS 3-180
Raymond Kapral (University of Toronto)
Modeling the dynamics of complex molecular systems is difficult
since physically relevant distance and time scales are
often very long. Consequently, a variety of different coarse-grained
molecular dynamics methods, which attempt to bridge gap between short
and long scales, has been developed. The talk will focus one
such method, multiparticle colision dynamics, for the computation of
the mesoscopic dynamics of molecular systems.
In particular, polymer and biopolymer dynamics in crowded molecular
environments, such as those encountered in the interior of the cell,
and the motion of self-propelled nanoparticles in solution will be considered.
The mesoscopic simulations were carried out by combining
a molecular dynamics description of the molecular with a coarse grained
description of the solvent using multiparticle collision dynamics.
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