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Alexander D. MacKerell

D-Index & Metrics

Chemistry

D-Index
116
Citations
116663
World Ranking
578
National Ranking
243

Alexander D. MacKerell publication distribution in Chemistry in 2026

The chart shows the distribution of publications by all Research.com ranked scientists in the field of Chemistry in 2026. The highlighted bar marks where Alexander D. MacKerell sits on this spectrum.

61–80 publications: 66 scientists 81–100 publications: 302 scientists 101–120 publications: 623 scientists 121–140 publications: 918 scientists 141–160 publications: 1,218 scientists 161–180 publications: 1,350 scientists 181–200 publications: 1,344 scientists 201–220 publications: 1,281 scientists 221–240 publications: 1,216 scientists 241–260 publications: 1,100 scientists 261–280 publications: 979 scientists 281–300 publications: 939 scientists 301–320 publications: 764 scientists 321–340 publications: 643 scientists 341–360 publications: 628 scientists 361–380 publications: 522 scientists 381–400 publications: 459 scientists 401–420 publications: 397 scientists 421–440 publications: 327 scientists 441–460 publications: 270 scientists 461–480 publications: 265 scientists 481–500 publications: 252 scientists 501–520 publications: 201 scientists 521–540 publications: 185 scientists 541–560 publications: 148 scientists 561–580 publications: 148 scientists 581–600 publications: 132 scientists 601–620 publications: 114 scientists 621–640 publications: 104 scientists 641–660 publications: 91 scientists 661–680 publications: 92 scientists 681–700 publications: 73 scientists 701–720 publications: 57 scientists 721–740 publications: 54 scientists 741–760 publications: 67 scientists 761–780 publications: 45 scientists 781–800 publications: 46 scientists 801–820 publications: 39 scientists 821–840 publications: 32 scientists 841–860 publications: 36 scientists 861–880 publications: 29 scientists 881–900 publications: 26 scientists 901–920 publications: 24 scientists 921–940 publications: 14 scientists 941–960 publications: 23 scientists 961–980 publications: 28 scientists 981–1,000 publications: 15 scientists 1,001–1,020 publications: 29 scientists 1,021–1,040 publications: 12 scientists 1,041–1,060 publications: 19 scientists 1,061–1,080 publications: 12 scientists 1,081–1,100 publications: 6 scientists 1,101–1,120 publications: 8 scientists 1,121–1,140 publications: 12 scientists 1,141–1,160 publications: 5 scientists 1,161–1,180 publications: 6 scientists 1,181–1,200 publications: 14 scientists 1,201–1,220 publications: 7 scientists 1,221–1,240 publications: 2 scientists 1,241–1,260 publications: 6 scientists 1,261–1,280 publications: 4 scientists 1,281–1,294 publications: 6 scientists 1,295+ publications: 100 scientists
61 publications 1,295+

This scientist: 569 publications — 92nd percentile

92% of scientists in this discipline score the same or lower.

The last bar groups every scientist with 1,295 publications or more.

Alexander D. MacKerell D-index placement in Chemistry in 2026

The chart shows the D-index (discipline H-index) distribution of Chemistry scientists ranked by Research.com in 2026. The highlighted bar marks where Alexander D. MacKerell sits on this spectrum.

40–41 D-Index: 289 scientists 42–43 D-Index: 612 scientists 44–45 D-Index: 808 scientists 46–47 D-Index: 776 scientists 48–49 D-Index: 835 scientists 50–51 D-Index: 861 scientists 52–53 D-Index: 872 scientists 54–55 D-Index: 933 scientists 56–57 D-Index: 1,051 scientists 58–59 D-Index: 930 scientists 60–61 D-Index: 882 scientists 62–63 D-Index: 834 scientists 64–65 D-Index: 731 scientists 66–67 D-Index: 775 scientists 68–69 D-Index: 683 scientists 70–71 D-Index: 646 scientists 72–73 D-Index: 561 scientists 74–75 D-Index: 501 scientists 76–77 D-Index: 437 scientists 78–79 D-Index: 388 scientists 80–81 D-Index: 354 scientists 82–83 D-Index: 292 scientists 84–85 D-Index: 275 scientists 86–87 D-Index: 254 scientists 88–89 D-Index: 235 scientists 90–91 D-Index: 185 scientists 92–93 D-Index: 192 scientists 94–95 D-Index: 155 scientists 96–97 D-Index: 163 scientists 98–99 D-Index: 125 scientists 100–101 D-Index: 105 scientists 102–103 D-Index: 105 scientists 104–105 D-Index: 112 scientists 106–107 D-Index: 88 scientists 108–109 D-Index: 68 scientists 110–111 D-Index: 69 scientists 112–113 D-Index: 65 scientists 114–115 D-Index: 79 scientists 116–117 D-Index: 61 scientists 118–119 D-Index: 44 scientists 120–121 D-Index: 37 scientists 122–123 D-Index: 40 scientists 124–125 D-Index: 33 scientists 126–127 D-Index: 26 scientists 128–129 D-Index: 34 scientists 130–131 D-Index: 35 scientists 132–133 D-Index: 25 scientists 134–135 D-Index: 27 scientists 136–137 D-Index: 17 scientists 138–139 D-Index: 16 scientists 140–141 D-Index: 20 scientists 142–143 D-Index: 20 scientists 144–145 D-Index: 15 scientists 146–147 D-Index: 9 scientists 148–149 D-Index: 9 scientists 150–151 D-Index: 16 scientists 152–153 D-Index: 11 scientists 154–155 D-Index: 9 scientists 156–157 D-Index: 3 scientists 158 D-Index: 3 scientists 159+ D-Index: 98 scientists
40 D-Index 159+

This scientist: 116 D-Index — 97th percentile

97% of scientists in this discipline score the same or lower.

The last bar groups every scientist with 159 D-Index or more.

Overview

Alexander D. MacKerell is affiliated with the University of Maryland, Baltimore in the United States. Their research primarily falls within the broad field of Biochemistry, Genetics and Molecular Biology, with a particular emphasis on Molecular Biology, Computational Theory and Mathematics, Atomic and Molecular Physics and Optics, Spectroscopy, and Materials Chemistry.

The scientist's work covers several key topics, including:

  • Protein Structure and Dynamics
  • Computational Drug Discovery Methods
  • RNA and protein synthesis mechanisms
  • Spectroscopy and Quantum Chemical Studies
  • Monoclonal and Polyclonal Antibodies Research
  • DNA and Nucleic Acid Chemistry
  • Receptor Mechanisms and Signaling

Alexander D. MacKerell has published extensively, with recent papers that include:

  • "Additive CHARMM36 Force Field for Nonstandard Amino Acids" (2021), published in Journal of Chemical Theory and Computation
  • "Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field" (2020), published in Journal of Chemical Theory and Computation
  • "Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian" (2020), published in The Journal of Chemical Physics
  • "Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion" (2021), published in Journal of Chemical Theory and Computation
  • "CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed" (2024), published in The Journal of Physical Chemistry B

The scientist frequently collaborates with several researchers, including Wenbo Yu, Anmol Kumar, Abhishek A. Kognole, Sunhwan Jo, and Benoît Roux. Their scholarly output has been published in a variety of journals, with a notable concentration in:

  • Biophysical Journal
  • Journal of Chemical Theory and Computation
  • Faculty Opinions - Post-Publication Peer Review of the Biomedical Literature
  • The Journal of Physical Chemistry B
  • Journal of Chemical Information and Modeling

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: the biomolecular simulation program.

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

  • CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields.

    Kenno Vanommeslaeghe;Elizabeth Hatcher;Chayan Acharya;Sibsankar Kundu

  • CHARMM36m: An improved force field for folded and intrinsically disordered proteins

    Jing Huang;Sarah Rauscher;Grzegorz Nawrocki;Ting Ran

  • Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.

    Robert B. Best;Xiao Zhu;Jihyun Shim;Pedro E. M. Lopes

  • Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

    Jeffery B. Klauda;Richard M. Venable;J. Alfredo Freites;Joseph W. O’Connor

  • CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

    Jing Huang;Alexander D. MacKerell

  • CHARMM-GUI Input Generator for NAMD, Gromacs, Amber, Openmm, and CHARMM/OpenMM Simulations using the CHARMM36 Additive Force Field

    Jumin Lee;Xi Cheng;Jason M. Swails;Min Sun Yeom

  • Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.

    Alexander D. Mackerell;Michael Feig;Charles L. Brooks

  • Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

    Kenno Vanommeslaeghe;Alexander D. MacKerell

  • All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data

    Nicolas Foloppe;Alexander D. MacKerell

  • Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

    Kenno Vanommeslaeghe;E. Prabhu Raman;Alexander D. MacKerell

  • Empirical force fields for biological macromolecules: overview and issues.

    Alexander D. Mackerell

  • Development and current status of the CHARMM force field for nucleic acids

    Alexander D. MacKerell;Nilesh Banavali;Nicolas Foloppe

  • Improved treatment of the protein backbone in empirical force fields.

    Alexander D. MacKerell;Michael Feig;Charles L. Brooks

  • Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations.

    Wenbo Yu;Xibing He;Kenno Vanommeslaeghe;Alexander D. MacKerell

  • All-atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution

    Alexander D. MacKerell;Nilesh K. Banavali

  • An all-atom empirical energy function for the simulation of nucleic acids

    Alexander D. MacKerell;Joanna Wiorkiewicz-Kuczera;Martin Karplus

  • A simple polarizable model of water based on classical Drude oscillators

    Guillaume Lamoureux;Alexander D. MacKerell;Benoı̂t Roux

  • CHARMM: The Energy Function and Its Parameterization

    Alexander D. MacKerell;Bernard Brooks;Charles L. Brooks;Lennart Nilsson

Frequent Co-Authors

Benoît Roux
Benoît Roux University of Chicago
David J. Weber
David J. Weber University of Maryland, Baltimore
Richard W. Pastor
Richard W. Pastor National Institutes of Health
Lennart Nilsson
Lennart Nilsson Karolinska Institute
Jeffery B. Klauda
Jeffery B. Klauda University of Maryland, College Park
Wonpil Im
Wonpil Im Lehigh University
Michael Feig
Michael Feig Michigan State University
Ari Melnick
Ari Melnick Cornell University
Richard M. Venable
Richard M. Venable National Institutes of Health
Jeffrey R. Deschamps
Jeffrey R. Deschamps United States Naval Research Laboratory

External Links

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Best Scientists Citing Alexander D. MacKerell

Klaus Schulten

Klaus Schulten

University of Illinois at Urbana-Champaign

Publications: 232

Jeremy C. Smith

Jeremy C. Smith

University of Tennessee at Knoxville

Publications: 214

Benoît Roux

Benoît Roux

University of Chicago

Publications: 197

Ruhong Zhou

Ruhong Zhou

Columbia University

Publications: 194

Emad Tajkhorshid

Emad Tajkhorshid

University of Illinois at Urbana-Champaign

Publications: 171

Wonpil Im

Wonpil Im

Lehigh University

Publications: 157

Markus Meuwly

Markus Meuwly

University of Basel

Publications: 147

Charles L. Brooks

Charles L. Brooks

University of Michigan–Ann Arbor

Publications: 141

Christophe Chipot

Christophe Chipot

University of Illinois at Urbana-Champaign

Publications: 133

Qiang Cui

Qiang Cui

Boston University

Publications: 116

Martin Karplus

Martin Karplus

Harvard University

Publications: 116

Gregory A. Voth

Gregory A. Voth

University of Chicago

Publications: 115

Bernard R. Brooks

Bernard R. Brooks

National Institutes of Health

Publications: 111

Amedeo Caflisch

Amedeo Caflisch

University of Zurich

Publications: 104

Michael Feig

Michael Feig

Michigan State University

Publications: 102

Ruth Nussinov

Ruth Nussinov

National Institutes of Health

Publications: 102

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