Proceedings of the National Academy of Sciences of the United States of America

About the PNAS Member Editor
Name Berne, Bruce J.
Location Columbia University
Primary Field Chemistry
Secondary Field Biophysics and Computational Biology
 Election Citation
Berne is a leader in the theory of the dynamics and structure of liquids. He has been a pioneer in developing new molecular dynamics and Monte Carlo methods that are applied to condensed matter chemistry, and he has made landmark contributions to the theory of chemical reactions and solvation processes.
 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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