Concepedia

Computational Active Site Modeling

Computational Active Site Modeling is a computational methodology that specifically characterizes the three-dimensional arrangement and physicochemical properties of catalytic residues and cofactors within an enzyme's active site to predict and analyze reaction mechanisms and substrate specificity.

119

Publications

6.3K

Citations

450

Authors

205

Institutions

Publications per year

2017–2026

15

Parents

Publications

119

Calculation of electrostatic potentials in an enzyme active site

Michael K. Gilson, Barry Honig · Nature · 1987 · 447 citations

, , +14

Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO<sub>2</sub> Reduction

Zachary W. Ulissi, Michael T. Tang, Jianping Xiao et al. · ACS Catalysis · 2017 · 380 citations · Full text

, , +17

THEMATICS: A simple computational predictor of enzyme function from structure

Mary Jo Ondrechen, James G. Clifton, Dagmar Ringe · Proceedings of the National Academy of Sciences · 2001 · 235 citations · Full text

, , +17

Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach

Uwe Eichler, Martin P. Brändle, Joachim Sauer · The Journal of Physical Chemistry B · 1997 · 234 citations

, , +16

Quantum chemical modeling of enzyme active sites and reaction mechanisms

Fahmi Himo · Theoretical Chemistry Accounts · 2005 · 198 citations

, , +16

1–5 of 119

Authors

450

  1. VG
    Vı́ctor Guallar

    Universitat Politècnica de Catalunya, Spain

    4 publications · 226 citations

    4

    h-index

  2. SF
    Shunichi Fukuzumi

    The University of Osaka, Japan

    3 publications · 224 citations

    3

    h-index

  3. MJ
    Mary Jo Ondrechen

    Northeastern University, United States

    3 publications · 314 citations

    3

    h-index

  4. LD
    Luca De Gioia

    University of Milano-Bicocca, Italy

    3 publications · 104 citations

    3

    h-index

  5. SI
    Shinobu Itoh

    The University of Osaka, Japan

    3 publications · 224 citations

    3

    h-index

1–5 of 450

Institutions

205

  1. Centre National de la Recherche Scientifique

    Paris, France

    6 h-index

    20 publications

    770 citations

  2. Universitat Politècnica de Catalunya

    Barcelona, Spain

    3 h-index

    7 publications

    319 citations

  3. Northeastern University

    Boston, United States

    3 h-index

    11 publications

    1K citations

  4. Texas A&M University

    College Station, United States

    3 h-index

    6 publications

    674 citations

  5. Institució Catalana de Recerca i Estudis Avançats

    Barcelona, Spain

    3 h-index

    4 publications

    215 citations

  6. The University of Osaka

    Osaka, Japan

    3 h-index

    9 publications

    672 citations

  7. University of California San Diego

    San Diego, United States

    3 h-index

    14 publications

    702 citations

  8. Barcelona Supercomputing Center

    Barcelona, Spain

    3 h-index

    7 publications

    319 citations

1–8 of 205

Venues

  1. Journal of the American Chemical Society

    JACS · 8 publications · 631 citations

    8

    h-index

  2. International Journal of Quantum Chemistry

    6 publications · 178 citations

    6

    h-index

  3. The Journal of Physical Chemistry B

    5 publications · 320 citations

    5

    h-index

  4. Inorganic Chemistry

    4 publications · 180 citations

    4

    h-index

  5. Biochemistry

    4 publications · 197 citations

    4

    h-index

1–5