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Best Scientists
2025
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Chemistry
USA
2022

D-Index & Metrics

Best Scientists

D-Index
197
Citations
193312
World Ranking
325
National Ranking
216

Chemistry

D-Index
197
Citations
197910
World Ranking
20
National Ranking
13

Research.com Recognitions

  • 2025 - Research.com Best Scientists Award
  • 2022 - Research.com Chemistry in United States Leader Award
  • 2013 - Nobel Prize for the development of multiscale models for complex chemical systems
  • 2004 - Linus Pauling Award, American Chemical Society (ACS)
  • 2000 - Fellow of the Royal Society, United Kingdom
  • 1991 - Royal Netherlands Academy of Arts and Sciences
  • 1987 - Fellow of John Simon Guggenheim Memorial Foundation
  • 1987 - Irving Langmuir Award, American Chemical Society (ACS)
  • 1967 - Member of the National Academy of Sciences
  • 1967 - Fellow of the American Association for the Advancement of Science (AAAS)
  • 1966 - Fellow of the American Academy of Arts and Sciences
  • 1959 - Fellow of Alfred P. Sloan Foundation

Overview

Martin Karplus was affiliated with Harvard University in the United States. Their research focused predominantly on the field of Biochemistry, Genetics, and Molecular Biology, contributing a total of 35 publications. Within this broad field, their subfield expertise included Molecular Biology, Atomic and Molecular Physics and Optics, Cell Biology, Radiology, Nuclear Medicine and Imaging, and Materials Chemistry.

The scientist's main topics of work encompassed Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies, Hemoglobin Structure and Function, Monoclonal and Polyclonal Antibodies Research, vaccines and immunoinformatics approaches, SARS-CoV-2 and COVID-19 Research, and Enzyme Structure and Function.

Martin Karplus contributed to a number of scholarly articles, including:

  • CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed (2024) - The Journal of Physical Chemistry B
  • The trajectory of intrahelical lesion recognition and extrusion by the human 8-oxoguanine DNA glycosylase (2020) - Nature Communications
  • Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin (2020) - The Journal of Physical Chemistry B
  • Design of immunogens to elicit broadly neutralizing antibodies against HIV targeting the CD4 binding site (2021) - Proceedings of the National Academy of Sciences
  • Multiscale affinity maturation simulations to elicit broadly neutralizing antibodies against HIV (2022) - PLoS Computational Biology

Frequent collaborators in their work included:

  • Victor Ovchinnikov
  • Markus Meuwly
  • Simone Conti
  • Marco Pezzella
  • Adam P. Willard

Martin Karplus's research appeared often in several publication venues such as:

  • The Journal of Physical Chemistry B
  • Journal of Computational Chemistry
  • arXiv (Cornell University)
  • Methods in Molecular Biology
  • The Journal of Chemical Physics

They also contributed to book publications, notably a book titled Facetten meines Lebens published by Verlag der österreichischen Akademie der Wissenschaften eBooks in 2022.

The scientist received numerous awards during their career. These include the Nobel Prize in 2013 for the development of multiscale models for complex chemical systems, the Linus Pauling Award from the American Chemical Society in 2004, Fellowship of the Royal Society of the United Kingdom in 2000, membership in the Royal Netherlands Academy of Arts and Sciences in 1991, and the Irving Langmuir Award from the American Chemical Society in 1987.

Other recognitions comprised Fellowships at the John Simon Guggenheim Memorial Foundation (1987), the American Association for the Advancement of Science (1967), the American Academy of Arts and Sciences (1966), and the Alfred P. Sloan Foundation (1959), as well as membership in the National Academy of Sciences (1967).

Best Publications

  • All-atom empirical potential for molecular modeling and dynamics studies of proteins.

    A. D. MacKerell;D. Bashford;M. Bellott;R. L. Dunbrack

  • CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

    Bernard R. Brooks;Robert E. Bruccoleri;Barry D. Olafson;David J. States

  • CHARMM: the biomolecular simulation program.

    B. R. Brooks;C. L. Brooks;A. D. Mackerell;L. Nilsson

  • Contact Electron‐Spin Coupling of Nuclear Magnetic Moments

    Martin Karplus

  • Molecular dynamics simulations of biomolecules

    Martin Karplus;J. Andrew McCammon

  • Vicinal Proton Coupling in Nuclear Magnetic Resonance

    Martin. Karplus

  • A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

    M. J. Field;Paul A. Bash;Martin Karplus

  • Crystallographic R Factor Refinement by Molecular Dynamics

    Axel T. Brünger;John Kuriyan;Martin Karplus

  • Dynamics of folded proteins

    J A Mccammon;B R Gelin;M Karplus

  • Simulation of activation free energies in molecular systems

    Eyal Neria;Stefan Fischer;Martin Karplus

  • pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model.

    Donald Bashford;Martin Karplus

  • Effective energy function for proteins in solution.

    Themis Lazaridis;Martin Karplus

  • Molecular dynamics simulations in biology.

    Martin Karplus;Gregory A. Petsko

  • Evaluation of comparative protein modeling by MODELLER.

    A. Sali;L. Potterton;Feng Yuan;H. Van Vlijmen

  • How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

    Mireia Garcia-Viloca;Jiali Gao;Martin Karplus;Martin Karplus;Donald G. Truhlar

  • Collective motions in proteins: a covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations.

    Toshiko Ichiye;Martin Karplus

  • Molecular dynamics and protein function

    M. Karplus;J. Kuriyan

  • How does a protein fold

    Andrej Šali;Eugene Shakhnovich;Martin Karplus

  • A hierarchy of timescales in protein dynamics is linked to enzyme catalysis.

    Katherine A. Henzler-Wildman;Ming Lei;Vu Thai;S. Jordan Kerns

  • Backbone-dependent Rotamer Library for Proteins Application to Side-chain Prediction

    Roland L. Dunbrack;Martin Karplus

  • Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics

    C. L. Brooks;M. Karplus;B. Montgomery Pettitt;Robert H. Austin

  • Protein Folding: A Perspective from Theory and Experiment.

    Christopher M. Dobson;Andrej Šali;Martin Karplus

Frequent Co-Authors

Christopher M. Dobson
Christopher M. Dobson University of Cambridge
Axel T. Brunger
Axel T. Brunger Stanford University
B. Montgomery Pettitt
B. Montgomery Pettitt The University of Texas Medical Branch at Galveston
Charles L. Brooks
Charles L. Brooks University of Michigan–Ann Arbor
Qiang Cui
Qiang Cui Boston University
Jianpeng Ma
Jianpeng Ma Baylor College of Medicine
Gregory A. Petsko
Gregory A. Petsko Cornell University
John Kuriyan
John Kuriyan Vanderbilt University
Gregory L. Verdine
Gregory L. Verdine Harvard University

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