Concepedia

Binding Energy Decomposition

Binding Energy Decomposition is a computational method in receptor modeling that decomposes the total binding energy between a ligand and its receptor into individual energetic contributions from specific molecular interactions or structural components to elucidate the determinants of binding affinity and selectivity.

432

Publications

23.8K

Citations

1.4K

Authors

586

Institutions

Publications per year

2017–2026

159

Parents

Publications

432

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

Mario S. Valdés‐Tresanco, Mario E. Valdés‐Tresanco, Pedro A. Valiente et al. · Journal of Chemical Theory and Computation · 2021 · 3.1K citations

, , +17

Catalytic oxidation of Li <sub>2</sub> S on the surface of metal sulfides for Li−S batteries

Guangmin Zhou, Hongzhen Tian, Yang Jin et al. · Proceedings of the National Academy of Sciences · 2017 · 1.3K citations · Full text

, , +17

Insights into Protein–Protein Binding by Binding Free Energy Calculation and Free Energy Decomposition for the Ras–Raf and Ras–RalGDS Complexes

Holger Gohlke, Christina Kiel, David A. Case · Journal of Molecular Biology · 2003 · 1.2K citations

, , +17

Pair interaction energy decomposition analysis

Dmitri G. Fedorov, Kazuo Kitaura · Journal of Computational Chemistry · 2006 · 475 citations

, , +17

Light-Induced Degradation of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Hybrid Perovskite Thin Film

Youzhen Li, Xuemei Xu, Congcong Wang et al. · The Journal of Physical Chemistry C · 2017 · 328 citations

, , +15

1–5 of 432

Authors

1.4K

  1. GF
    Gernot Frenking

    Philipps University of Marburg, Germany

    18 publications · 1.3K citations

    16

    h-index

  2. FM
    F. Matthias Bickelhaupt

    Vrije Universiteit Amsterdam, Netherlands

    12 publications · 344 citations

    11

    h-index

  3. MH
    Martin Head‐Gordon

    University of California, Berkeley, United States

    10 publications · 743 citations

    10

    h-index

  4. PK
    Pratim Kumar Chattaraj

    Indian Institute of Technology Kharagpur, India

    9 publications · 217 citations

    9

    h-index

  5. CF
    Célia Fonseca Guerra

    Vrije Universiteit Amsterdam, Netherlands

    9 publications · 312 citations

    9

    h-index

1–5 of 1.4K

Institutions

586

  1. Philipps University of Marburg

    Marburg, Germany

    17 h-index

    47 publications

    3.6K citations

  2. Vrije Universiteit Amsterdam

    Amsterdam, The Netherlands

    13 h-index

    34 publications

    1.1K citations

  3. Centre National de la Recherche Scientifique

    Paris, France

    13 h-index

    40 publications

    1.1K citations

  4. Chinese Academy of Sciences

    Beijing, China

    11 h-index

    59 publications

    1.8K citations

  5. University of California, Berkeley

    Berkeley, United States

    11 h-index

    39 publications

    2.2K citations

  6. Indian Institute of Technology Kharagpur

    Kharagpur, India

    9 h-index

    25 publications

    611 citations

  7. Universitat de Girona

    Girona, Spain

    8 h-index

    26 publications

    1.5K citations

  8. Universitat de Barcelona

    Barcelona, Spain

    8 h-index

    16 publications

    284 citations

1–8 of 586

Venues

  1. The Journal of Physical Chemistry A

    40 publications · 1.9K citations

    25

    h-index

  2. The Journal of Chemical Physics

    26 publications · 1.5K citations

    20

    h-index

  3. Journal of Chemical Theory and Computation

    JCTC · 24 publications · 4.4K citations

    19

    h-index

  4. Physical Chemistry Chemical Physics

    PCCP · 22 publications · 992 citations

    16

    h-index

  5. The Journal of Physical Chemistry B

    21 publications · 893 citations

    16

    h-index

1–5