Standout Papers

<scp>CHARMM</scp>: A program for macromolecular energy, min... 1959 2026 1981 2003 12.6k
  1. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations (1983)
    Bernard R. Brooks, Robert E. Bruccoleri et al. Journal of Computational Chemistry
  2. Contact Electron-Spin Coupling of Nuclear Magnetic Moments (1959)
    Martin Karplus The Journal of Chemical Physics
  3. Molecular dynamics simulations of biomolecules (2002)
    Martin Karplus, J. Andrew McCammon Nature Structural Biology
  4. Vicinal Proton Coupling in Nuclear Magnetic Resonance (1963)
    Martin Karplus Journal of the American Chemical Society
  5. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations (1990)
    Martin J. Field, Paul A. Bash et al. Journal of Computational Chemistry
  6. Crystallographic R Factor Refinement by Molecular Dynamics (1987)
    Axel T. Brünger, John Kuriyan et al. Science
  7. Dynamics of folded proteins (1977)
    J. Andrew McCammon, Bruce R. Gelin et al. Nature
  8. Simulation of activation free energies in molecular systems (1996)
    Eyal Neria, Stefan Fischer et al. The Journal of Chemical Physics
  9. Effective energy function for proteins in solution (1999)
    Themis Lazaridis, Martin Karplus Proteins Structure Function and Bioinformatics
  10. pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model (1990)
    Donald Bashford, Martin Karplus Biochemistry
  11. Evaluation of comparative protein modeling by MODELLER (1995)
    Andrej Săli, Yuan Feng et al. Proteins Structure Function and Bioinformatics
  12. How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations (2004)
    Mireia Garcia‐Viloca, Jiali Gao et al. Science
  13. A hierarchy of timescales in protein dynamics is linked to enzyme catalysis (2007)
    Katherine A. Henzler‐Wildman, Ming Lei et al. Nature
  14. Molecular dynamics and protein function (2005)
    Martin Karplus, John Kuriyan Proceedings of the National Academy of Sciences
  15. Collective motions in proteins: A covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations (1991)
    Toshiko Ichiye, Martin Karplus Proteins Structure Function and Bioinformatics
  16. Exchange Reactions with Activation Energy. I. Simple Barrier Potential for (H, H2) (1965)
    Martin Karplus, R. N. Porter et al. The Journal of Chemical Physics
  17. Molecular dynamics simulations in biology (1990)
    Martin Karplus, Gregory A. Petsko Nature
  18. How does a protein fold? (1994)
    Eugene I. Shakhnovich, Martin Karplus et al. Nature
  19. Intrinsic motions along an enzymatic reaction trajectory (2007)
    Katherine A. Henzler‐Wildman, Vu Thai et al. Nature
  20. Method for estimating the configurational entropy of macromolecules (1981)
    Martin Karplus, Joseph N. Kushick Macromolecules
  21. Protein Folding: A Perspective from Theory and Experiment (1998)
    Christopher M. Dobson, Andrej Săli et al. Angewandte Chemie International Edition
  22. Harmonic dynamics of proteins: normal modes and fluctuations in bovine pancreatic trypsin inhibitor. (1983)
    Barbara Brooks, Martin Karplus Proceedings of the National Academy of Sciences
  23. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization (1972)
    A. Warshel, Martin Karplus Journal of the American Chemical Society
  24. The topology of multidimensional potential energy surfaces: Theory and application to peptide structure and kinetics (1997)
    Oren M. Becker, Martin Karplus The Journal of Chemical Physics
  25. Proteins: A Theoretical Perspective of Dynamics, Structure and Thermodynamics (1990)
    Charles L. Brooks, Martin Karplus et al. Physics Today
  26. Conserved Sequence and Structural Elements in the HIV-1 Principal Neutralizing Determinant (1990)
    Gregory J. LaRosa, Joseph P. Davide et al. Science
  27. An all-atom empirical energy function for the simulation of nucleic acids (1995)
    Alexander D. MacKerell, Joanna Wiórkiewicz-Kuczera et al. Journal of the American Chemical Society
  28. Potential Energy Surface for H3 (1964)
    R. N. Porter, Martin Karplus The Journal of Chemical Physics
  29. Multiple Conformational States of Proteins: A Molecular Dynamics Analysis of Myoglobin (1987)
    Ron Elber, Martin Karplus Science
  30. Allostery and cooperativity revisited (2008)
    Qiang Cui, Martin Karplus Protein Science
  31. A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method (2000)
    Qiang Cui, Marcus Elstner et al. The Journal of Physical Chemistry B
  32. Protein-folding dynamics (1976)
    Martin Karplus, D. L. Weaver Nature
  33. Aspects of Time-Dependent Perturbation Theory (1972)
    P. W. Langhoff, Saul T. Epstein et al. Reviews of Modern Physics
  34. Stochastic boundary conditions for molecular dynamics simulations of ST2 water (1984)
    Axel T. Brünger, Charles L. Brooks et al. Chemical Physics Letters
  35. Theoretical Interpretation of Carbon-13 Hyperfine Interactions in Electron Spin Resonance Spectra (1961)
    Martin Karplus, George K. Fraenkel The Journal of Chemical Physics
  36. X-ray structure and refinement of carbon-monoxy (Fe II)-myoglobin at 1.5 Å resolution (1986)
    John Kuriyan, Martin Karplus et al. Journal of Molecular Biology
  37. Theory of Carbon NMR Chemical Shifts in Conjugated Molecules (1963)
    Martin Karplus, John A. Pople The Journal of Chemical Physics
  38. Enhanced sampling in molecular dynamics: use of the time-dependent Hartree approximation for a simulation of carbon monoxide diffusion through myoglobin (1990)
    Ron Elber, Martin Karplus Journal of the American Chemical Society
  39. Harmonic analysis of large systems. I. Methodology (1995)
    Bernard R. Brooks, Dušanka Janežič et al. Journal of Computational Chemistry
  40. On the origin of a low-lying forbidden transition in polyenes and related molecules (1972)
    Klaus Schulten, Martin Karplus Chemical Physics Letters
  41. Absolute pKa calculations with continuum dielectric methods (1991)
    Carmay Lim, Martin Karplus et al. The Journal of Physical Chemistry

Immediate Impact

90 by Nobel laureates 48 from Science/Nature 146 standout
Sub-graph 1 of 21

Citing Papers

Structures of Cas9 Endonucleases Reveal RNA-Mediated Conformational Activation
2014 StandoutScienceNobel
Single Reconstituted Neuronal SNARE Complexes Zipper in Three Distinct Stages
2012 StandoutScienceNobel

Works of Martin Karplus being referenced

Encounter and extrusion of an intrahelical lesion by a DNA repair enzyme
2009 Nature
Mechanical Unfolding of a Titin Ig Domain: Structure of Unfolding Intermediate Revealed by Combining AFM, Molecular Dynamics Simulations, NMR and Protein Engineering
2002
and 1 more

Author Peers

Author Last Decade Papers Cites
Martin Karplus 68659 29241 27810 780 106.4k
Peter A. Kollman 67883 22580 22118 455 114.2k
Klaus Schulten 62362 21018 22827 510 115.8k
William L. Jorgensen 46135 26199 20409 465 102.7k
Michele Parrinello 32747 37763 39627 668 110.8k
Michael L. Klein 38643 28061 22585 860 92.6k
Herman J. C. Berendsen 59262 23080 23566 161 110.3k
J. Andrew McCammon 50018 12592 13489 834 70.4k
Wilfred F. van Gunsteren 39801 16231 17823 528 68.8k
David A. Case 51383 10509 14604 332 79.2k
Harold A. Scheraga 41363 9135 18210 1.2k 59.8k

All Works

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2026