Concepedia

Computational Enzyme Modeling

Computational Enzyme Modeling is a systematic computational approach that integrates physics-based simulations, molecular dynamics, and machine learning techniques to predict and analyze the three-dimensional structures, catalytic mechanisms, and functional dynamics of enzymes at atomic resolution.

624

Publications

29.7K

Citations

2.1K

Authors

732

Institutions

Publications per year

2017–2026

201

Parents

Publications

624

CAVER 3.0: A Tool for the Analysis of Transport Pathways in Dynamic Protein Structures

Eva Chovancová, Antonín Pavelka, Petr Beneš et al. · PLoS Computational Biology · 2012 · 1.4K citations · Full text

, , +17

Kemp elimination catalysts by computational enzyme design

Daniela Röthlisberger, Olga Khersonsky, Andrew M. Wollacott et al. · Nature · 2008 · 1.3K citations

, , +14

Modeling Enzymatic Reactions Involving Transition Metals

Per E. M. Siegbahn, Tomasz Borowski · Accounts of Chemical Research · 2006 · 306 citations

, , +17

The quantum chemical cluster approach for modeling enzyme reactions

Per E. M. Siegbahn, Fahmi Himo · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 285 citations

, , +17

Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions

Fahmi Himo · Journal of the American Chemical Society · 2017 · 263 citations · Full text

, , +14

1–5 of 624

Authors

2.1K

  1. AJ
    Adrian J. Mulholland

    University of Bristol, United Kingdom

    14 publications · 735 citations

    13

    h-index

  2. UR
    Ulf Ryde

    Lund University, Sweden

    13 publications · 1K citations

    12

    h-index

  3. MJ
    Maria J. Ramos

    Universidade do Porto, Portugal

    11 publications · 706 citations

    11

    h-index

  4. PA
    Pedro Alexandrino Fernandes

    Universidade do Porto, Portugal

    11 publications · 706 citations

    11

    h-index

  5. WT
    Walter Thiel

    Max-Planck-Institut für Kohlenforschung, Germany

    11 publications · 588 citations

    11

    h-index

1–5 of 2.1K

Institutions

732

  1. Centre National de la Recherche Scientifique

    Paris, France

    18 h-index

    64 publications

    2.1K citations

  2. University of Bristol

    Bristol, United Kingdom

    13 h-index

    43 publications

    2.2K citations

  3. Rede de Química e Tecnologia

    Porto, Portugal

    13 h-index

    42 publications

    3.3K citations

  4. Lund University

    Lund, Sweden

    12 h-index

    25 publications

    2.1K citations

  5. Stockholm University

    Stockholm, Sweden

    11 h-index

    18 publications

    2.7K citations

  6. Max-Planck-Institut für Kohlenforschung

    Mülheim, Germany

    11 h-index

    28 publications

    1.4K citations

  7. University of Southern California

    Los Angeles, United States

    11 h-index

    31 publications

    3.2K citations

  8. Universidade do Porto

    Porto, Portugal

    11 h-index

    39 publications

    2.8K citations

1–8 of 732

Venues

  1. Journal of the American Chemical Society

    JACS · 35 publications · 2.2K citations

    27

    h-index

  2. The Journal of Physical Chemistry B

    33 publications · 1.2K citations

    22

    h-index

  3. Biochemistry

    23 publications · 931 citations

    19

    h-index

  4. Journal of Chemical Theory and Computation

    JCTC · 25 publications · 1.3K citations

    19

    h-index

  5. Journal of Chemical Information and Modeling

    JCIM · 25 publications · 742 citations

    17

    h-index

1–5