Concepedia

Force Field Optimization

Force Field Optimization is a computational methodology in molecular modeling that systematically refines empirical parameters of a force field to improve the accuracy of predicted physical properties relative to experimental or high-level quantum mechanical reference data.

547

Publications

59.6K

Citations

1.7K

Authors

597

Institutions

Publications per year

2017–2026

173

Variants

Force Field Parameterization

Parents

Publications

547

Improved side‐chain torsion potentials for the Amber ff99SB protein force field

Kresten Lindorff‐Larsen, Stefano Piana, Kim Palmö et al. · Proteins Structure Function and Bioinformatics · 2010 · 6.3K citations · Full text

, , +17

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

Thomas A. Halgren · Journal of Computational Chemistry · 1996 · 5.3K citations

, , +12

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ<sub>1</sub> and χ<sub>2</sub> Dihedral Angles

Robert B. Best, Xiao Zhu, Jihyun Shim et al. · Journal of Chemical Theory and Computation · 2012 · 4.8K citations

, , +17

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Edward Harder, Wolfgang Damm, Jon R. Maple et al. · Journal of Chemical Theory and Computation · 2015 · 3.1K citations

, , +17

A semiempirical free energy force field with charge‐based desolvation

Ruth Huey, Garrett M. Morris, Arthur J. Olson et al. · Journal of Computational Chemistry · 2007 · 2.2K citations · Full text

, , +17

1–5 of 547

Authors

1.7K

  1. AD
    Alexander D. MacKerell

    University of Maryland, Baltimore, United States

    23 publications · 10K citations

    20

    h-index

  2. AC
    Adri C. T. van Duin

    Pennsylvania State University, United States

    17 publications · 1.2K citations

    16

    h-index

  3. LW
    Lee‐Ping Wang

    University of California, Davis, United States

    9 publications · 606 citations

    9

    h-index

  4. HA
    Harold A. Scheraga

    Cornell University, United States

    8 publications · 576 citations

    8

    h-index

  5. DL
    David L. Mobley

    University of California, Irvine, United States

    8 publications · 374 citations

    8

    h-index

1–5 of 1.7K

Institutions

597

  1. University of Maryland, Baltimore

    Baltimore, United States

    20 h-index

    64 publications

    36.2K citations

  2. Pennsylvania State University

    State College, United States

    17 h-index

    49 publications

    3.8K citations

  3. Centre National de la Recherche Scientifique

    Paris, France

    14 h-index

    50 publications

    2.4K citations

  4. University of California, Irvine

    Irvine, United States

    11 h-index

    41 publications

    1.9K citations

  5. Cornell University

    Ithaca, United States

    11 h-index

    47 publications

    3.6K citations

  6. National Institutes of Health

    Bethesda, United States

    10 h-index

    36 publications

    6.3K citations

  7. Oak Ridge National Laboratory

    Oak Ridge, United States

    10 h-index

    27 publications

    998 citations

  8. University of California, Davis

    Davis, United States

    10 h-index

    22 publications

    1.9K citations

1–8 of 597

Venues

  1. Journal of Chemical Theory and Computation

    JCTC · 53 publications · 12.6K citations

    34

    h-index

  2. The Journal of Physical Chemistry B

    44 publications · 3K citations

    30

    h-index

  3. Journal of Computational Chemistry

    42 publications · 13.5K citations

    29

    h-index

  4. The Journal of Chemical Physics

    27 publications · 1.2K citations

    19

    h-index

  5. The Journal of Physical Chemistry A

    17 publications · 1K citations

    15

    h-index

1–5