Concepedia

Molecular Simulation

Molecular Simulation is a computational methodology within theoretical chemistry and computational thermodynamics that employs mathematical models and numerical algorithms to simulate the time-dependent behavior and interactions of atoms and molecules in a system, distinguished from other modeling approaches by its explicit representation of molecular entities and their dynamics at various levels of physical detail.

28.4K

Publications

2.6M

Citations

46.3K

Authors

5.6K

Institutions

Publications per year

2017–2026

7.1K

Variants

Molecular Simulations

Parents

Children

Publications

28.4K

VMD: Visual molecular dynamics

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

, , +12

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

, , +17

Fast Parallel Algorithms for Short-Range Molecular Dynamics

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

, , +10

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

, , +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 28.4K

Authors

46.3K

  1. MP
    Michele Parrinello

    ETH Zurich, Switzerland

    108 publications · 58.2K citations

    70

    h-index

  2. WF
    Wilfred F. van Gunsteren

    ETH Zurich, Switzerland

    139 publications · 52.9K citations

    63

    h-index

  3. ML
    Michael L. Klein

    University of Pennsylvania, United States

    110 publications · 64K citations

    62

    h-index

  4. JA
    J. Andrew McCammon

    University of California San Diego, United States

    104 publications · 15K citations

    55

    h-index

  5. GA
    Gregory A. Voth

    University of Chicago, United States

    98 publications · 10.2K citations

    55

    h-index

1–5 of 46.3K

Institutions

5.6K

  1. Centre National de la Recherche Scientifique

    Paris, France

    114 h-index

    2.8K publications

    201.5K citations

  2. University of Illinois Urbana-Champaign

    Urbana, United States

    95 h-index

    804 publications

    455.5K citations

  3. ETH Zurich

    Zurich, Switzerland

    93 h-index

    781 publications

    226.9K citations

  4. Stanford University

    Stanford, United States

    90 h-index

    526 publications

    123K citations

  5. University of California, Berkeley

    Berkeley, United States

    88 h-index

    608 publications

    59.9K citations

  6. University of Cambridge

    Cambridge, United Kingdom

    79 h-index

    549 publications

    65.2K citations

  7. Los Alamos National Laboratory

    Los Alamos, United States

    77 h-index

    878 publications

    62.7K citations

  8. University of California San Diego

    San Diego, United States

    76 h-index

    584 publications

    94.7K citations

1–8 of 5.6K

Venues

  1. The Journal of Chemical Physics

    4.6K publications · 501K citations

    238

    h-index

  2. Journal of Chemical Theory and Computation

    JCTC · 1.3K publications · 143.2K citations

    146

    h-index

  3. The Journal of Physical Chemistry B

    1.4K publications · 102.6K citations

    137

    h-index

  4. Physical Review Letters

    PRL · 437 publications · 83.3K citations

    131

    h-index

  5. Journal of Computational Chemistry

    680 publications · 201K citations

    124

    h-index

1–5