Efficient Modeling of Solvent Environments

Thursday, July 26, 2007 - 3:30pm - 3:50pm
EE/CS 3-180
Michael Feig (Michigan State University)
The accurate representation of the solvent environment is an essential
but also very costly component of biomolecular simulations. As a computationally less expensive alternative, implicit solvent models
based on continuum electrostatic theory have become attractive
alternatives to the standard explicit solvent models. Examples of
biomolecular simulations with implicit aqueous solvent and implicit
biological membranes are presented along with remaining mathematical
challenges to fully take advantage of the much reduced model complexity.