2006

Abstract:
Monte Carlo simulation (MC) has been a cornerstone technique in molecular simulation since the late 1950's. As the class of problems to which it has been applied has grown, ever more sophisticated and powerful variants of MC have been developed. In this talk, I focus on two variants on which my group has been particularly interested. The first, continuous-space Wang-Landau MC, surpasses ordinary MC in its ability to sample regions of phase space (e.g., molecular conformations) which, though exceedingly rare, are required for an accurate description of molecular behavior. We use this method to understand the thermodynamics of the quasi-folding transition of a model heteropolymer. The second, dual-resolution canonical MC, allows concurrent representation of a molecular liquid at different levels of resolution depending on location within a simulation domain. We use this method to understand how to generate a proper united-atom description of methane to effect a concurrent atomic/united-atom equilibrium state.