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Research Summary
My research is concerned with structural and dynamic processes in condensed phase systems and biomacromolecular systems.
Our key concerns are in several broad areas: the properties of water and aqueous solutions of peptides and proteins, and the development of new fluctuating charge force fields to treat electrostatic polarization effects in these systems. Using these force fields, we have been studying the statics and dynamics of solvation, especially in photophysical properties. We have also embarked on a quest to understand the strengths and weaknesses of continuum dielectric theories of solvation and have been actively working on the theory of chemical reactions and vibrational relaxation in molecules dissolved in condensed matter. Finally, we are studying the development of Monte Carlo and molecular dynamic path integral techniques for evaluating the structure and dynamics of quantum degrees of freedom in condensed systems, including electron solvation and electron transfer reactions.
Because we often study the more complex many-body systems, it is necessary to utilize powerful analytical methods of statistical mechanics as well as state-of-the-art methods of computer simulation involving molecular dynamics and Monte Carlo techniques. We have been successful in inventing powerful new methods for treating the multiple time scale problem in molecular dynamics. Our new Reference System Propagator Algorithm (RESPA) is being adopted throughout the world. Recently we have extended it to large-protein solutions and have achieved remarkable speedups on serial and parallel computers. We are also deeply involved in developing methods for simulating the structure and dynamics in quantum many-body systems using image enhancement technology such as the Maximum Entropy algorithms.
We are heavily involved in devising new computational methods and force fields for simulating protein folding kinetics. We have extensive collaborations with the Blue Gene Team at IBM. The Blue Gene project aims to construct a massively parallel petaflop computer for protein folding.
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