The Berne Group

Our research focuses on understanding structural and dynamical processes in condensed matter and biophysical systems. Because we study many-body systems, it is necessary to utilize the powerful analytical methods of equilibrium and time-dependent quantum statistical mechanics as well as state-of-the art computer simulation methods such as molecular dynamics and quantum Monte-Carlo techniques. One important aspect of our research is the invention of new simulation. Recent work along these lines is our invention of a novel multiple time scale method in molecular dynamics and its application to the simulation of biomacromolecules, hydrophobicity, the detailed mechanism of chemical denaturation, and the effect of force on proteins. Another important activity involves the invention of new dynamical fluctuating charge force fields for complex molecular assemblies.

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