Awards and Academic Honors
Elected Member, US National Academy of Sciences
American Chemical Society National Award for Computers in Chemical and Pharmaceutical Research
Elected Fellow, American Academy of Arts and Sciences
UCSD SPPS Associated Students Teaching Award
Chancellor's Associates Award for Research
Appointed Investigator, Howard Hughes Medical Institute
Elected Fellow, Biophysical Society
Elected Fellow, American Association for the Advancement of Science
Joseph E. Mayer Chair of Theoretical Chemistry, U.C. San Diego
Smithsonian Award for Breakthrough Computational Science
Centennial Lecture, University of Chicago
George Hitchings Award for Innovative Methods in Drug Design, Burroughs Wellcome Fund
Elected Fellow, American Physical Society
Dreyfus Teacher-Scholar Award
M.D. Anderson Chair of Chemistry, University of Houston
N.I.H. Research Career Development Award
Sloan Research Fellow
N.S.F./N.I.H. Postdoctoral Fellow, Harvard University
Most chemical reactions are carried out in solution. The solvent surroundings affect such reactions in a variety of important ways. For example, the rates of reactions between ionized molecules are often limited by the rate at which the reactants diffuse through the solvent and come into contact. Also, specific solvation effects often determine the relative free energies or stabilities of reactant, transition state, and product molecules. In our group, we study such phenomena using methods from statistical mechanics. These methods range from simulation studies, in which the equations of motion of the atoms in a model system are solved on a computer, to formal studies in which we develop and solve differential or other equations.
We also use computer models and formal techniques to examine how protein molecules function. The proteins of interest include enzymes and ligand binding proteins such as antibody molecules. The theoretical studies show, for example, how a substrate may be attracted to the active site of an enzyme by electrostatic interactions, and how the atoms within an enzyme move to participate in the catalytic transformation of a bound substrate. These methods are of practical importance in the design of new enzymes that can be synthesized by genetic engineering techniques, and in the design of new drugs that bind strongly to their receptors.
Our simulation studies benefit from the excellent computing facilities to which we have access. These facilities include parallel supercomputers and sophisticated computer graphics systems that allow for the visualization of the atomic dynamics in solutions or protein molecules by virtual reality methods.
I am very committed to mentoring and encouraging individuals from diverse backgrounds in science. To this end, I have been an active participant in the UCSD Summer Training Academy for Research in the Sciences (STARS) program, the UCSD Initiative for Maximizing Student Diversity (IMSD) program, and the Howard Hughes Medical Institute’s Exceptional Research Opportunities Program (EXROP). These programs are aimed at undergraduate students. In addition, I have actively recruited a diverse set of graduate students and postdoctoral scholars.