Concepedia

Molecular Modeling

Molecular Modeling is a computational methodology within Computational Medicinal Chemistry that involves the simulation and visualization of molecular structures and their interactions using mathematical models and theoretical chemistry to predict and analyze the physical and chemical properties of molecules.

26K

Publications

2.5M

Citations

59.3K

Authors

7.6K

Institutions

Publications per year

2017–2026

8.9K

Variants

Molecular Modelling

Parents

Children

Publications

26K

A short history of<i>SHELX</i>

George M. Sheldrick · Acta Crystallographica Section A Foundations of Crystallography · 2007 · 87.4K citations · Full text

, , +16

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

, , +10

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

, , +17

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

, , +17

1–5 of 26K

Authors

59.3K

  1. WF
    Wilfred F. van Gunsteren

    ETH Zurich, Switzerland

    87 publications · 48.8K citations

    46

    h-index

  2. WL
    William L. Jorgensen

    Yale University, United States

    54 publications · 26.2K citations

    42

    h-index

  3. JA
    J. Andrew McCammon

    University of California San Diego, United States

    74 publications · 13.9K citations

    42

    h-index

  4. AD
    Alexander D. MacKerell

    University of Maryland, Baltimore, United States

    54 publications · 37.5K citations

    40

    h-index

  5. SL
    Sarah L. Price

    University College London, United Kingdom

    54 publications · 6.2K citations

    40

    h-index

1–5 of 59.3K

Institutions

7.6K

  1. Centre National de la Recherche Scientifique

    Paris, France

    86 h-index

    1.7K publications

    142.7K citations

  2. University of Cambridge

    Cambridge, United Kingdom

    75 h-index

    485 publications

    83.5K citations

  3. ETH Zurich

    Zurich, Switzerland

    68 h-index

    495 publications

    125.5K citations

  4. University of California, San Francisco

    San Francisco, United States

    65 h-index

    319 publications

    136.6K citations

  5. University of California San Diego

    San Diego, United States

    64 h-index

    469 publications

    83.3K citations

  6. Stanford University

    Stanford, United States

    62 h-index

    380 publications

    115.7K citations

  7. University of Illinois Urbana-Champaign

    Urbana, United States

    62 h-index

    409 publications

    396K citations

  8. University College London

    London, United Kingdom

    62 h-index

    406 publications

    56.4K citations

1–8 of 7.6K

Venues

  1. The Journal of Chemical Physics

    1.4K publications · 225.8K citations

    169

    h-index

  2. Journal of Computational Chemistry

    886 publications · 279K citations

    148

    h-index

  3. Journal of Chemical Theory and Computation

    JCTC · 891 publications · 123.6K citations

    133

    h-index

  4. Journal of Chemical Information and Modeling

    JCIM · 775 publications · 66.5K citations

    108

    h-index

  5. The Journal of Physical Chemistry B

    666 publications · 79.2K citations

    106

    h-index

1–5