Director of Biophysics; Cyrus Levinthal Distinguished University Professor of Chemistry and Biophysics; Warner-Lambert/Parke-Davis Professor of Chemistry and Professor of Biophysics
About
Understanding the forces that determine the structure of proteins, peptides, nucleic acids, and complexes and assemblies containing these molecules as well as the processes by which the structures are adopted is essential to extend our knowledge of the molecular nature of structure and function. To address such questions, we use statistical mechanics, molecular simulations, statistical modeling, and quantum chemistry.
Creating atomic-level models to simulate biophysical processes (e.g., folding of a protein or binding of a ligand to a biological receptor) requires (1) the development of potential energy functions that accurately represent the atomic interactions and (2) the use of quantum chemistry to aid in parameterizing these models. Calculation of thermodynamic properties requires the development and implementation of new theoretical and computational approaches that connect averages over atomistic descriptions to experimentally measurable thermodynamic and kinetic properties.
Interpreting experimental results at more microscopic levels is fueled by the development and investigation of theoretical models for the processes of interest that range form atomic level detail to more coarse-grained molecular representations. Massive computational resources are needed to realize these objectives, and this need motivates our efforts aimed at the efficient use of new computer architectures, including large supercomputers, Linux Beowulf clusters, and computational grids. Each of the objectives and techniques mentioned represents an ongoing area of development within our research program.
Research Areas(s)
- Theoretical and Computational Biophysics and Chemistry/Biophysical Chemistry/Physical Chemistry
Award(s)
- Hans Neurath Award-Protein Society, 2012
- Alfred P. Sloan Foundation Fellow
- Fellow of the Biophysical Society
- Fellow of the Royal Society of Chemistry
- Fellow of the American Association for the Advancement of Science
- North American Editor-in-Chief of the Journal of Computational Chemistry
- Computer World/Smithsonian Award in Computational Science
