Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

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Bruce Berne of Columbia University is supported by an award from the Theoretical and Computational Chemistry program to pursue theoretical and computational research with a focus on (a) large scale hydrophobicity and its mediation by cosolutes; (b) the role of force in protein unfolding and refolding and in mediating enzymatic reactions ; (c) the development of new efficient methods for sampling rough energy landscapes and new molecular dynamics (MD) methods that build on the multiple time scale methodologies developed in the PI's research group. This research addresses some problems that have long resisted explanation such as an explanation of the Hofmeister series and the mechanism by which urea acts as a denaturant. Topic (b) focuses on molecular mechanisms of protein folding and enzyme reactions under applied force as experimentally studied in force microscopy (AFM). The research has broad applicability in many scientific areas including chemistry, biology, nanoscience and engineering