Professor Greg Voth
Theoretical Chemistry
University of Utah
Salt Lake City, Utah

Monday, March 17, 2003
3:00 pm (CT)
3269 Beckman Institute

Abstract

A new multi-scale computational methodology will be presented for interfacing atomistic molecular dynamics simulations with mesoscale simulations which, in turn, may be interfaced with continuum dynamics. An illustrative application of the overall approach will be given for biological membranes. The technique relies on a closed feedback loop in which information from atomistic-level simulations is coupled with mesoscale simulations, which may in turn be coupled to continuum-level modeling. This approach allows for the examination of the trans-temporal and trans-spatial phenomena that occur in many biological assemblies, and it employs Non-Equilibrium Molecular Dynamics (NEMD) to calculate the relevant transport coefficients that are required at the mesoscale and ultimately the continuum level. An application of the approach to study giant vesicles, with varying degrees of cholesterol concentration in the underlying lipid bilayer, will also be presented. Extensions of the approach to describe other biomolecular assemblies will be described if time allows.

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.