Concepedia

Binding Free Energy

Binding Free Energy is a thermodynamic quantity that represents the change in free energy associated with the formation of a non-covalent complex between a protein and a ligand, distinguishing it from other free energy changes by specifically quantifying the spontaneity and stability of molecular interactions in aqueous solution.

3.1K

Publications

185.5K

Citations

9.8K

Authors

2.5K

Institutions

Publications per year

2017–2026

1K

Parents

Publications

3.1K

<i>g_mmpbsa</i>—A GROMACS Tool for High-Throughput MM-PBSA Calculations

Rashmi Kumari, Rajendra Kumar · Journal of Chemical Information and Modeling · 2014 · 4.8K citations

, , +17

Biomimetic Hydrogen Evolution:  MoS<sub>2</sub>Nanoparticles as Catalyst for Hydrogen Evolution

Berit Hinnemann, Poul Georg Moses, Jacob Bonde et al. · Journal of the American Chemical Society · 2005 · 4K citations

, , +17

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

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

Tingjun Hou, Junmei Wang, Youyong Li et al. · Journal of Chemical Information and Modeling · 2010 · 2.8K citations

, , +17

SwissParam: A fast force field generation tool for small organic molecules

Vincent Zoete, Michel A. Cuendet, Aurélien Grosdidier et al. · Journal of Computational Chemistry · 2011 · 2.3K citations

, , +16

1–5 of 3.1K

Authors

9.8K

  1. PA
    Peter A. Kollman

    University of California, San Francisco, United States

    27 publications · 3.1K citations

    21

    h-index

  2. TH
    Tingjun Hou

    Zhejiang University, China

    21 publications · 5.6K citations

    19

    h-index

  3. JA
    J. Andrew McCammon

    University of California San Diego, United States

    17 publications · 1.5K citations

    17

    h-index

  4. AW
    Arieh Warshel

    University of Southern California, United States

    16 publications · 1.1K citations

    17

    h-index

  5. PV
    Peter V. Coveney

    University College London, United Kingdom

    16 publications · 1K citations

    16

    h-index

1–5 of 9.8K

Institutions

2.5K

  1. Centre National de la Recherche Scientifique

    Paris, France

    36 h-index

    229 publications

    10.2K citations

  2. University of California San Diego

    San Diego, United States

    34 h-index

    125 publications

    12.6K citations

  3. University of California, San Francisco

    San Francisco, United States

    32 h-index

    122 publications

    15.7K citations

  4. Columbia University

    New York, United States

    30 h-index

    78 publications

    11.6K citations

  5. Chinese Academy of Sciences

    Beijing, China

    28 h-index

    191 publications

    9.4K citations

  6. Harvard University

    Cambridge, United States

    25 h-index

    65 publications

    4.4K citations

  7. University College London

    London, United Kingdom

    23 h-index

    93 publications

    6.3K citations

  8. Howard Hughes Medical Institute

    Chevy Chase, United States

    23 h-index

    58 publications

    6.4K citations

1–8 of 2.5K

Venues

  1. Journal of the American Chemical Society

    JACS · 95 publications · 14.5K citations

    59

    h-index

  2. Journal of Chemical Information and Modeling

    JCIM · 153 publications · 17.5K citations

    54

    h-index

  3. Journal of Chemical Theory and Computation

    JCTC · 134 publications · 11.3K citations

    50

    h-index

  4. The Journal of Physical Chemistry B

    165 publications · 8.2K citations

    49

    h-index

  5. The Journal of Chemical Physics

    106 publications · 8K citations

    46

    h-index

1–5