个人简介

2011 Elected Member, US National Academy of Sciences 2008 American Chemical Society National Award for Computers in Chemical and Pharmaceutical Research 2006 Elected Fellow, American Academy of Arts and Sciences 2003 UCSD SPPS Associated Students Teaching Award 2002 Chancellor's Associates Award for Research 2000 Appointed Investigator, Howard Hughes Medical Institute 1999 Elected Fellow, Biophysical Society 1997 Elected Fellow, American Association for the Advancement of Science 1995- Joseph E. Mayer Chair of Theoretical Chemistry, U.C. San Diego 1995 Smithsonian Award for Breakthrough Computational Science 1991 Centennial Lecture, University of Chicago 1987-1992 George Hitchings Award for Innovative Methods in Drug Design, Burroughs Wellcome Fund 1984 Elected Fellow, American Physical Society 1982-87 Dreyfus Teacher-Scholar Award 1981-1994 M.D. Anderson Chair of Chemistry, University of Houston 1980-85 N.I.H. Research Career Development Award 1980-84 Sloan Research Fellow 1976-1978 N.S.F./N.I.H. Postdoctoral Fellow, Harvard University

研究领域

Physical/Analytical Chemistry

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.

近期论文

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Nguyen C, Haushalter RW, Lee DJ, Markwick PR, Bruegger J, Caldara-Festin G, Finzel K, Jackson DR, Ishikawa F, O'Dowd B, McCammon JA, Opella SJ, Tsai SC, Burkart MD, "Trapping the dynamic acyl carrier protein in fatty acid biosynthesis.", Nature, 2014, Vol. 505, Issue 7483, 427-31 [View Abstract] Baron R, McCammon JA, "Molecular recognition and ligand association.", Annu Rev Phys Chem, 2013, Vol. 64, 151-75 [View Abstract] Kekenes-Huskey PM, Liao T, Gillette AK, Hake JE, Zhang Y, Michailova AP, McCulloch AD, McCammon JA, "Molecular and subcellular-scale modeling of nucleotide diffusion in the cardiac myofilament lattice.", Biophys J, 2013, Vol. 105, Issue 9, 2130-40 [View Abstract] Zhou S, Rogers KE, de Oliveira CA, Baron R, Cheng LT, Dzubiella J, Li B, McCammon JA, "Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|", J Chem Theory Comput, 2013, Vol. 9, Issue 9, 4195-4204 [View Abstract] Zhu W, Zhang Y, Sinko W, Hensler ME, Olson J, Molohon KJ, Lindert S, Cao R, Li K, Wang K, Wang Y, Liu YL, Sankovsky A, de Oliveira CA, Mitchell DA, Nizet V, McCammon JA, Oldfield E, "Antibacterial drug leads targeting isoprenoid biosynthesis.", Proc Natl Acad Sci U S A, 2013, Vol. 110, Issue 1, 123-8 [View Abstract] Wereszczynski, J., McCammon, J.A. Statisticalmechanics and molecular dynamicsin evaluating thermodynamic properties ofbiomolecular recognition Quart. Revs. Biophys. 45, 1-25 (2012). Grant, B.J., D. Gheorghe, W. Zheng, M. Alonsoc, G. Huber, M. Dlugosz, J.A. McCammon, R.A. Cross. Electrostatically Biased Binding of Kinesin to Microtubules. PLoS Biology 9, article| e1001207 (2011). Grant BJ, Gorfe AA, McCammon JA, "Large conformational changes in proteins: signaling and other functions.", Curr Opin Struct Biol, 2010, Vol. 20, Issue 2, 142-7 [View Abstract] Setny, P., Z. Wang, L.T. Cheng, B. Li, J. A. McCammon, J. Dzubiella. Dewetting-controlled binding of ligands to hydrophobic pockets. Phys. Rev. Letters 103, article 187801 (2009).