个人简介

Martin Karplus was born in Vienna, Austria, and moved with his parents and brother to the United States in 1938. He was an undergraduate at Harvard College and went to the California Institute of Technology, where he received his PhD in Chemistry under Linus Pauling in 1953. He spent two years as a postdoctoral fellow in Oxford, England, before returning to the USA to join the faculty at the University of Illinois. In 1966 he became Professor of Chemistry at Harvard University, where he continues to do research. In 1996, he also became Profeseur Conventionné at the Université Louis Pasteur. He and his wife, Marci, divide their time between Cambridge, Massachusetts, and Strasbourg, France. He is a member of the National Academy of Sciences, the American Academy of Arts & Sciences, and a foreign member of the Netherlands Academy of Arts & Sciences and the Royal Society of London.

研究领域

Theoretical

The research of Professor Martin Karplus and his group is directed toward understanding the electronic structure, geometry, and dynamics of molecules of chemical and biological interest. In each study a problem that needs to be solved is isolated and the methods required are developed and applied. In recent years, techniques of ab initio and semi-empirical quantum mechanics, theoretical and computational statistical mechanics, classical and quantum dynamics as well as other approaches, including experimental NMR, have been used.

近期论文

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Zheng G, Schaefer M, Karplus M., "Hemoglobin Bohr Effects: Atomic Origin of the Histidine Residue Contributions", Biochemistry. 2013;52(47):8539-8555. Ovchinnikov V, Cecchini M, Karplus M., "A Simplified Confinement Method for Calculating Absolute Free Energies and Free Energy and Entropy Differences.", J. Phys. Chem. B. 2013;117(3):750-762. Calimet N, Simoes M, Changeux J-P, Karplus M, Taly A, Cecchini M. "A Gating Mechanism of Pentameric Ligand-​gated Ion Channels.", Proceedings of the National Academy of Sciences of the United States of America. 2013;110(42):E3987-E3996. Kalgin IV, Caflisch A, Chekmarev SF, Karplus M. "New Insights into the Folding of a β-​Sheet Miniprotein in a Reduced Space of Collective Hydrogen Bond Variables: Application to a Hydrodynamic Analysis of the Folding Flow.", J. Phys. Chem. B. 2013;117(20):6092-6105. Qi Y, Nam K, Spong MC, Banerjee A, Sung R-J, Zhang M, Karplus M, Verdine GL. "Strandwise translocation of a DNA glycosylase on undamaged DNA.", Proceedings of the National Academy of Sciences of the United States of America. 2012;109(4):1086-1091. Ovchinnikov V, Karplus M. "Analysis and Elimination of a Bias in Targeted Molecular Dynamics Simulations of Conformational Transitions: Application to Calmodulin.", J. Phys. Chem. B. 2012;116(29):8584-8603. Karthikeyan G, Zambaldo C, Barluenga S, Zoete V, Karplus M, Winssinger N. "Asymmetric Synthesis of Pochonin E and F, Revision of Their Proposed Structure, and Their Conversion to Potent Hsp90 Inhibitors.", Chemistry - A European Journal. 2012;18(29):8978-8986. Crenshaw CM, Nam K, Oo K, Kutchukian PS, Bowman BR, Karplus M, Verdine GL. "Enforced Presentation of an Extrahelical Guanine to the Lesion Recognition Pocket of Human 8-​Oxoguanine Glycosylase, hOGG1.", Journal of Biological Chemistry. 2012;287(30):24916-24928. Ovchinnikov V, Karplus M, Vanden-Eijnden E. "Free energy of conformational transition paths in biomolecules: The string method and its application to myosin VI.", J. Chem. Phys. 2011;134(8):085103/1-085103/25. Fischer S, Olsen KW, Nam K, Karplus M. "Unsuspected pathway of the allosteric transition in hemoglobin.", Proceedings of the National Academy of Sciences of the United States of America. 2011;108(14):5608-5613. Luo G-B, Karplus M. "Determining the Conformational Change that Accompanies Donor-​Acceptor Distance Fluctuations: An Umbrella Sampling Analysis.", J. Phys. Chem. B. 2011;115(24):7991-7995. Karplus M. "Behind the folding funnel diagram.", Nature Chemical Biology. 2011;7(7):401-404. Zheng G, Niklasson AMN, Karplus M. "Lagrangian formulation with dissipation of Born-​Oppenheimer molecular dynamics using the density-​functional tight-​binding method.", J. Chem. Phys. 2011;135(4):044122/1-044122/17. Ovchinnikov V, Cecchini M, Vanden-Eijnden E, Karplus M. "A Conformational Transition in the Myosin VI Converter Contributes to the Variable Step Size.", Biophysical Journal. 2011;101(10):2436-2444. Qi Y, Spong MC, Nam K, Karplus M, Verdine GL. "Entrapment and Structure of an Extrahelical Guanine Attempting to Enter the Active Site of a Bacterial DNA Glycosylase, MutM.", Journal of Biological Chemistry. 2010;285(2):1468-1478. Golosov AA, Warren JJ, Beese LS, Karplus M. "The Mechanism of the Translocation Step in DNA Replication by DNA Polymerase I: A Computer Simulation Analysis.", Structure. 2010;18(1):83-93. Ovchinnikov V, Trout BL, Karplus M., "Mechanical Coupling in Myosin V: A Simulation Study.", Journal of Molecular Biology. 2010;395(4):815-833. Karplus M., "Dynamical aspects of molecular recognition.", Journal of Molecular Recognition. 2010;23(2):102-104. Grinthal A, Adamovic I, Weiner B, Karplus M, Kleckner N., "PR65, the HEAT-​repeat scaffold of phosphatase PP2A, is an elastic connector that links force and catalysis.", Proceedings of the National Academy of Sciences of the United States of America. 2010;107(6):2467-2472. Cecchini M, Alexeev Y, Karplus M., "Pi release from myosin: A simulation analysis of possible pathways.", Structure. 2010;18(4):458-470.