Research Interests

My research involves the introduction and utilization of computer models for simulating the function of biological systems, as well as advancing the current understanding of how such systems work. I also use this enhanced understanding to develop relational-based methods for biomedical applications. In the early stages of the field, I pioneered molecular dynamics simulations in biology, by simulating the primary event in the vision process. At approximately the same time, I introduced models for simulating and quantifying enzyme catalysis, by the development of hybrid quantum mechanical/molecular mechanical (QM/MM) methods, including the empirical valence bond (EVB) approach, paving the way for the majority of contemporary computational studies of enzymatic reactions. These and other contributions laid the foundation for what can now be termed "computational enzymology"-- i.e. the linkage of experiment and theory in enzymology. I also initiated the use of microscopic models for studies of electrostatic effects in biology. All these approaches have been subsequently used by my research group to examine a very wide variety of biological problems, ranging from the study of photobiological processes to enzyme action (for many systems), enzyme design, signal transduction, DNA replication and fidelity, molecular motors, ion channels, proton pumps, electron transport and drug resistance.

Membership Type


Election Year


Primary Section

Section 29: Biophysics and Computational Biology

Secondary Section

Section 14: Chemistry