Research Interests

As a theoretical chemist, my research focuses on structural and dynamical processes in condensed-matter and biophysical systems. This research involves the development of methods for stimulating quantum dynamics in condensed matter systems, for treating the ubiquitous multiple-time-scale problem in molecular dynamics, and for circumventing the quasi-ergodicity problem in Monte Carlo simulations of systems with rough energy landscapes. One important aspect of my research is the invention of new simulation methods such as a reference system propagator algorithm (RESPA) for treating dynamical systems with multiple time scales. In addition, I am actively engaged in designing new polarizable force fields for water, peptides, and amino acids that account for how charges on atomic sites change when molecules undergo conformation changes or when they move from low to high dielectric environments. These force fields, based on the concept of electronegativity equalization, are proving to be an excellent basis for the development of a new generation of polarizable force fields.

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Primary Section

Section 14: Chemistry

Secondary Section

Section 29: Biophysics and Computational Biology