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Martin Karplus

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Martin Karplus

Martin Karplus
Nobel Prize Laureate Martin Karplus during press conference in Stockholm, December 2013
Born (1930-03-15) March 15, 1930
Vienna, Austria[1]
Citizenship American, Austrian[1]
Institutions Harvard University,
Université de Strasbourg,[1]
Columbia University,
University of Illinois
Alma mater California Institute of Technology[1]
Harvard University
Doctoral advisor Linus Pauling[1]
Notable awards Irving Langmuir Award (1987)
Linus Pauling Award (2004)
Nobel Prize in Chemistry (2013)[1]

Martin Karplus (born March 15, 1930) is an Austrian-born American theoretical chemist. He is the Theodore William Richards Professor of Chemistry, emeritus at Harvard University. He is also Director of the Biophysical Chemistry Laboratory, a joint laboratory between the French National Center for Scientific Research and the University of Strasbourg, France.

Karplus received the 2013 Nobel Prize in Chemistry, together with Michael Levitt and Arieh Warshel, for "the development of multiscale models for complex chemical systems".[1][2]


  • Biography 1
  • Career 2
  • Contributions 3
  • Current research 4
  • Books 5
  • Notable Students and Postdoctoral Fellows (in Alphabetical Order) 6
  • Publications 7
  • Notes and references 8
  • External links 9


Karplus was a child when his family fled from the Nazi-occupation in Austria a few days after the Anschluss in March 1938, spending several months in Zürich, Switzerland and La Baule, France before immigrating to the United States.[3] Prior to their immigration to the United States, the family was known for being "an intellectual and successful secular Jewish family" in Vienna.[4] His grandfather, Johann Paul Karplus (1866-1936) was a highly acclaimed professor of psychiatry at the University of Vienna.[5] He is nephew, by marriage, of the famous sociologist, philosopher and musicologist Theodor W. Adorno and grandnephew of the physicist Robert von Lieben. His brother, Robert Karplus, was an internationally recognized physicist and educator at University of California, Berkeley.


After earning a BA degree from Harvard College in 1950, Karplus pursued graduate studies at the California Institute of Technology. He completed his Ph.D. in 1953 under Nobel Laureate Linus Pauling. According to Pauling, Karplus "was [his] most brilliant student.".[6] He was an NSF Postdoctoral Fellow at Oxford University (1953–55) where he worked with Charles Coulson. Karplus taught at the University of Illinois and then Columbia University(1960–67) before moving to Harvard in 1967.


Karplus has contributed to many fields in physical chemistry, including chemical dynamics, quantum chemistry, and most notably, molecular dynamics simulations of biological macromolecules. He has also been influential in nuclear magnetic resonance spectroscopy, particularly to the understanding of nuclear spin-spin coupling and electron spin resonance spectroscopy. The Karplus equation describing the correlation between coupling constants and dihedral angles in protein nuclear magnetic resonance spectroscopy is named after him.

Current research

His current research is concerned primarily with the properties of molecules of biological interest. His group originated and currently coordinates the development of the CHARMM program for molecular dynamics simulations. He is a member of the International Academy of Quantum Molecular Science. He has supervised over 200 graduate students and postdoctoral researchers in his long career (since 1955) in the University of Illinois, Columbia University (1960 - 1967), and Harvard University. He is a recipient of the Christian B. Anfinsen Award, given in 2001.


  • CL Brooks III, M Karplus, BM Pettitt. Proteins: A Theoretical Perspective of Dynamics, Structure and Thermodynamics, Volume LXXI, in: Advances in Chemical Physics, John Wiley & Sons, New York 1988.
  • Martin Karplus and Richard N. Porter. Atoms and Molecules: An Introduction for Students of Physical Chemistry. W. A. Benjamin, New York 1970.

Notable Students and Postdoctoral Fellows (in Alphabetical Order)


  • Karplus, Martin (1959). "Contact Electron-Spin Coupling of Nuclear Magnetic Moments".  
  • Karplus, Martin (1963). "Vicinal Proton Coupling in Nuclear Magnetic Resonance".  
  • Koeppl, G. W. and M. Karplus. "Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections," Harvard University, United States Department of Energy (through predecessor agency the Atomic Energy Commission), (October 1970).
  • Tang, K. T. and M. Karplus. "Quantum Theory of (H,H{Sub 2}) Scattering: Approximate Treatments of Reactive Scattering," Columbia University, Harvard University, United States Department of Energy (through predecessor agency the Atomic Energy Commission), (October 1970).
  • Shizgal B. and M. Karplus. "Nonequilibrium Contribution to the Rate of Reaction. III. Isothermal Multicomponent Systems," Harvard University, United States Department of Energy (through predecessor agency the Atomic Energy Commission), (October 1970).
  • Karplus, M. "Theoretical Studies in Chemical Kinetics - Annual Report, 1970.," Harvard University, United States Department of Energy (through predecessor agency the Atomic Energy Commission), (October 1970).
  • Warshel, A.; Karplus, M. (1972). "Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization". Journal of the American Chemical Society 94 (16): 5612–5625.  
  • Brooks, Bernard R.; Bruccoleri, Robert E.; Olafson, Barry D.; States, David J.; Swaminathan, S.; Karplus, Martin (1983). "CHARMM: A program for macromolecular energy, minimization, and dynamics calculations". Journal of Computational Chemistry 4 (2): 187–217.  
  • Brünger, AT; Kuriyan, J; Karplus, M (1987). "Crystallographic R factor refinement by molecular dynamics.". Science 235 (4787): 458–60.  
  • Pettitt, BM; Karplus, M (1987). "The structure of water surrounding a peptide: a theoretical approach.".  
  • Pettitt, BM; Karplus, M (1985). "The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach".  
  • Field, Martin J.; Bash, Paul A.; Karplus, Martin (1990). "A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations". Journal of Computational Chemistry 11 (6): 700–733.  
  • Bashford, Donald; Karplus, Martin (1990). "pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model". Biochemistry 29 (44): 10219–10225.  
  • Dunbrack RL, Jr; Karplus, M (1993). "Backbone-dependent rotamer library for proteins. Application to side-chain prediction.". Journal of Molecular Biology 230 (2): 543–74.  
  • Sali, A; Shakhnovich, E; Karplus, M (1994). "How does a protein fold?". Nature 369 (6477): 248–51.  
  • MacKerell,, A. D.; Bashford, D.; Bellott, ; Dunbrack,, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiórkiewicz-Kuczera, J.; Yin, D.; Karplus, M. (1998). "All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins". The Journal of Physical Chemistry B 102 (18): 3586–3616.  
  • Ma, J; Sigler, PB; Xu, Z; Karplus, M (2000). "A dynamic model for the allosteric mechanism of GroEL.". Journal of Molecular Biology 302 (2): 303–13.  
  • Dinner, AR; Sali, A; Smith, LJ; Dobson, CM; Karplus, M (2000). "Understanding protein folding via free-energy surfaces from theory and experiment.". Trends in Biochemical Sciences 25 (7): 331–9.  
  • Karplus, M (2000). "Aspects of Protein Reaction Dynamics: Deviations from Simple Behavior". J. Phys. Chem. B. 104: 11–27.  
  • Cui, Q; Karplus, M (2001). "Triosephosphate isomerase: a theoretical comparison of alternative pathways.". Journal of the American Chemical Society 123 (10): 2284–90.  
  • Dinner, AR; Blackburn, GM; Karplus, M (2001). "Uracil-DNA glycosylase acts by substrate autocatalysis.". Nature 413 (6857): 752–5.  
  • Karplus, M; Kuriyan, J (2005). "Molecular dynamics and protein function.". Proceedings of the National Academy of Sciences of the United States of America 102 (19): 6679–85.  
  • Gao, YQ; Yang, W; Karplus, M (2005). "A structure-based model for the synthesis and hydrolysis of ATP by F1-ATPase.". Cell 123 (2): 195–205.  
  • M. Karplus (2006). "Spinach on the Ceiling: A Theoretical Chemist's Return to Biology".  
  • Brooks, BR; Brooks CL, 3rd; Mackerell AD, Jr; Nilsson, L; Petrella, RJ; Roux, B; Won, Y; Archontis, G; Bartels, C; Boresch, S; Caflisch, A; Caves, L; Cui, Q; Dinner, AR; Feig, M; Fischer, S; Gao, J; Hodoscek, M; Im, W; Kuczera, K; Lazaridis, T; Ma, J; Ovchinnikov, V; Paci, E; Pastor, RW; Post, CB; Pu, JZ; Schaefer, M; Tidor, B; Venable, RM; Woodcock, HL; Wu, X; Yang, W; York, DM; Karplus, M (2009). "CHARMM: the biomolecular simulation program.". Journal of computational chemistry 30 (10): 1545–614.  

Notes and references

  1. ^ a b c d e f g "The Nobel Prize in Chemistry 2013" (Press release). Royal Swedish Academy of Sciences. October 9, 2013. Retrieved October 9, 2013. 
  2. ^ Chang, Kenneth (October 9, 2013). "3 Researchers Win Nobel Prize in Chemistry".  
  3. ^ Karplus, M (2006). "Spinach on the ceiling: a theoretical chemist's return to biology.". Annual review of biophysics and biomolecular structure 35: 1–47.  
  4. ^ Fuller, Robert (2002). A Love of Discovery: Science Education - The Second Career of Robert Karplus. New York: Kluwer Academic. p. 293.  
  5. ^ Gaugusch, Georg (2011). Wer einmal war: Das jüdische Großbürgertum Wiens 1800-1938 A-K. Wien: Amalthea Signum. pp. 1358–1367.  
  6. ^

External links

  • Martin Karplus academic genealogy and list of PhD & Postdoc trainees
  • Publications
  • Karplus research group at Harvard University
  • Biophysical Chemistry Laboratory at University of Strasbourg
  • Biography at Michigan State University website
  • Martin Karplus photography website
  • Biography and Bibliographic Resources, from the Office of Scientific and Technical Information, United States Department of Energy
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