Standout Papers

CHARMM general force field: A force field for drug‐like molecules compati... 2004 2026 2011 2018 5.4k
  1. CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields (2009)
    Kenno Vanommeslaeghe, Elizabeth Hatcher et al. Journal of Computational Chemistry
  2. Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles (2012)
    Robert B. Best, Xiao Zhu et al. Journal of Chemical Theory and Computation
  3. Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types (2010)
    Jeffery B. Klauda, Richard M. Venable et al. The Journal of Physical Chemistry B
  4. 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 (2004)
    Alexander D. MacKerell, Michael Feig et al. Journal of Computational Chemistry
  5. CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data (2013)
    Jing Huang, Alexander D. MacKerell Journal of Computational Chemistry
  6. CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field (2015)
    Jumin Lee, Xi Cheng et al. Journal of Chemical Theory and Computation
  7. Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing (2012)
    Kenno Vanommeslaeghe, Alexander D. MacKerell Journal of Chemical Information and Modeling
  8. All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data (2000)
    Nicolas Foloppe, Alexander D. MacKerell Journal of Computational Chemistry
  9. Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges (2012)
    Kenno Vanommeslaeghe, E. Prabhu Raman et al. Journal of Chemical Information and Modeling
  10. Empirical force fields for biological macromolecules: Overview and issues (2004)
    Alexander D. MacKerell Journal of Computational Chemistry
  11. Development and current status of the CHARMM force field for nucleic acids (2000)
    Alexander D. MacKerell, Nilesh K. Banavali et al. Biopolymers
  12. Improved Treatment of the Protein Backbone in Empirical Force Fields (2003)
    Alexander D. MacKerell, Michael Feig et al. Journal of the American Chemical Society
  13. Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations (2012)
    Wenbo Yu, Xibing He et al. Journal of Computational Chemistry
  14. An Improved Empirical Potential Energy Function for Molecular Simulations of Phospholipids (2000)
    Scott E. Feller, Alexander D. MacKerell The Journal of Physical Chemistry B
  15. All-atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution (2000)
    Alexander D. MacKerell, Nilesh K. Banavali Journal of Computational Chemistry
  16. 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
  17. A simple polarizable model of water based on classical Drude oscillators (2003)
    Guillaume Lamoureux, Alexander D. MacKerell et al. The Journal of Chemical Physics
  18. CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses (2009)
    Olgun Guvench, Elizabeth Hatcher et al. Journal of Chemical Theory and Computation
  19. A polarizable model of water for molecular dynamics simulations of biomolecules (2005)
    Guillaume Lamoureux, Edward Harder et al. Chemical Physics Letters
  20. CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling (2011)
    Olgun Guvench, Sairam S. Mallajosyula et al. Journal of Chemical Theory and Computation
  21. An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications (2016)
    Justin A. Lemkul, Jing Huang et al. Chemical Reviews
  22. Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields (2019)
    Dmitry Bedrov, Jean‐Philip Piquemal et al. Chemical Reviews
  23. Molecular Dynamics Studies of Polyethylene Oxide and Polyethylene Glycol: Hydrodynamic Radius and Shape Anisotropy (2008)
    Hwankyu Lee, Richard M. Venable et al. Biophysical Journal
  24. Computer-Aided Drug Design Methods (2016)
    Wenbo Yu, Alexander D. MacKerell Methods in molecular biology

Immediate Impact

24 by Nobel laureates 28 from Science/Nature 142 standout
Sub-graph 1 of 17

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9 intermediate papers

Works of Alexander D. MacKerell being referenced

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
2015 Standout
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
2010 Standout
and 21 more

Author Peers

Author Last Decade Papers Cites
Alexander D. MacKerell 38159 10636 5338 8956 468 56.1k
Erik Lindahl 39790 8932 4854 11671 185 69.0k
Lee G. Pedersen 28653 7742 3370 8517 222 49.3k
J. Andrew McCammon 50018 12592 9537 13489 834 70.4k
Barry Honig 37023 6852 3734 8921 346 50.5k
David van der Spoel 31219 10236 4147 12061 162 60.0k
David A. Case 51383 10509 9570 14604 332 79.2k
Wilfred F. van Gunsteren 39801 16231 4193 17823 528 68.8k
Alan E. Mark 26315 7491 3050 7895 240 43.1k
Jeremy C. Smith 31235 5627 3132 7665 818 56.8k
Kenneth M. Merz 22663 7926 4855 8535 371 40.6k

All Works

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2026