Multiscale Modeling of Membrane TransportersWhen: Thursday, February 14, 2013 at 4:00 pm
Where: DA 114
Speaker: Ronald Hills
Organization: University of New England
Sponsor: Physics Colloquium
Traditional atomistic methods for molecular simulation are limited in scope and timescale for events of biological interest. Mapping the system onto a reduced conformational space has gained popularity, but capturing the essential degrees of freedom in biopolymers remains a challenge. We apply the multiscale coarse-graining (MS-CG) method to complex membrane protein systems not previously attempted. MS-CG optimizes the many-body CG potential of mean force that best reproduces the atomistic target ensemble of configurations through a variational procedure known as force matching. Various conformational methods for the construction of bonded and nonbonded potentials will be compared in applications to multidrug transport.
Host: Assistant Professor Paul Whitford