Concepedia

All-atom Modeling

All-Atom Modeling is a molecular modeling approach that explicitly represents every atom in a molecular system, including hydrogen atoms, to provide a detailed and accurate description of molecular structure and interactions.

985

Publications

76.9K

Citations

3.3K

Authors

1K

Institutions

Publications per year

2017–2026

408

Variants

All-atom Molecular Modeling

Parents

Publications

985

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Alexander D. MacKerell, Donald Bashford, M. Bellott et al. · The Journal of Physical Chemistry B · 1998 · 14.5K citations

, , +17

MolProbity: More and better reference data for improved all‐atom structure validation

Christopher J. Williams, Jeffrey J. Headd, Nigel W. Moriarty et al. · Protein Science · 2017 · 5K citations · Full text

, , +15

Deriving effective mesoscale potentials from atomistic simulations

Dirk Reith, Mathias Pütz, Florian Müller‐Plathe · Journal of Computational Chemistry · 2003 · 1.3K citations · Full text

, , +16

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

M J Harvey, G. Giupponi, Gianni De Fabritiis · Journal of Chemical Theory and Computation · 2009 · 956 citations

, , +17

Anton 2: Raising the Bar for Performance and Programmability in a Special-Purpose Molecular Dynamics Supercomputer

David E. Shaw, J.P. Grossman, Joseph A. Bank et al. · 2014 · 687 citations

, , +17

1–5 of 985

Authors

3.3K

  1. AM
    Alessandra Magistrato

    Scuola Internazionale Superiore di Studi Avanzati, Italy

    10 publications · 280 citations

    10

    h-index

  2. MS
    Mai Suan Li

    Polish Academy of Sciences, Poland

    10 publications · 376 citations

    10

    h-index

  3. VS
    Vijay S. Pande

    Stanford University, United States

    9 publications · 1.2K citations

    9

    h-index

  4. GA
    Gregory A. Voth

    University of Chicago, United States

    8 publications · 414 citations

    8

    h-index

  5. CL
    Charles L. Brooks

    University of Michigan, United States

    8 publications · 613 citations

    8

    h-index

1–5 of 3.3K

Institutions

1K

  1. University of Illinois Urbana-Champaign

    Urbana, United States

    23 h-index

    90 publications

    4.3K citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    22 h-index

    141 publications

    5.4K citations

  3. Stanford University

    Stanford, United States

    19 h-index

    61 publications

    5.9K citations

  4. Howard Hughes Medical Institute

    Chevy Chase, United States

    16 h-index

    31 publications

    2.1K citations

  5. Polish Academy of Sciences

    Warsaw, Poland

    15 h-index

    29 publications

    977 citations

  6. University of Chicago

    Chicago, United States

    14 h-index

    50 publications

    3.1K citations

  7. University of California San Diego

    San Diego, United States

    14 h-index

    58 publications

    4K citations

  8. Sorbonne Université

    Paris, France

    13 h-index

    39 publications

    2.2K citations

1–8 of 1K

Venues

  1. The Journal of Physical Chemistry B

    106 publications · 20.5K citations

    43

    h-index

  2. The Journal of Chemical Physics

    78 publications · 5.2K citations

    40

    h-index

  3. Proceedings of the National Academy of Sciences

    PNAS · 41 publications · 5.5K citations

    37

    h-index

  4. Journal of Chemical Theory and Computation

    JCTC · 44 publications · 3.8K citations

    28

    h-index

  5. Journal of the American Chemical Society

    JACS · 30 publications · 3.7K citations

    27

    h-index

1–5