Concepedia

Ligand Solvation

Ligand Solvation is a solvation modeling construct that specifically characterizes the thermodynamic and structural interactions between a solvent environment and a ligand molecule prior to or during its binding event with a macromolecular target.

2.1K

Publications

103.8K

Citations

7.5K

Authors

1.5K

Institutions

Publications per year

2017–2026

325

Parents

Publications

2.1K

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

J. Tomasi, Benedetta Mennucci, Éric Cancès · Journal of Molecular Structure THEOCHEM · 1999 · 2.6K citations

, , +12

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Devleena Shivakumar, Joshua Williams, Yujie Wu et al. · Journal of Chemical Theory and Computation · 2010 · 1.9K citations

, , +17

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package

Cory C. Pye, Tom Ziegler · Theoretical Chemistry Accounts · 1999 · 1.1K citations

, , +12

The Cation−π Interaction

Dennis A. Dougherty · Accounts of Chemical Research · 2012 · 1.1K citations · Full text

, , +17

The relative affinities of ligand atoms for acceptor molecules and ions

Sten Ahrland, J. Chatt, N. R. Davies · Quarterly Reviews Chemical Society · 1958 · 904 citations

, , +9

1–5 of 2.1K

Authors

7.5K

  1. CJ
    Christopher J. Cramer

    University of Minnesota, United States

    14 publications · 1.4K citations

    14

    h-index

  2. UR
    Ulf Ryde

    Lund University, Sweden

    12 publications · 771 citations

    12

    h-index

  3. BM
    Bernd M. Rode

    Universität Innsbruck, Austria

    12 publications · 308 citations

    11

    h-index

  4. AF
    Angela F. Danil de Namor

    University of Surrey, United Kingdom

    10 publications · 220 citations

    10

    h-index

  5. JR
    J. Reedijk

    Leiden University, Netherlands

    10 publications · 474 citations

    10

    h-index

1–5 of 7.5K

Institutions

1.5K

  1. Centre National de la Recherche Scientifique

    Paris, France

    39 h-index

    328 publications

    13.5K citations

  2. Chinese Academy of Sciences

    Beijing, China

    21 h-index

    114 publications

    5.5K citations

  3. University of Minnesota

    Minneapolis, United States

    19 h-index

    61 publications

    5.7K citations

  4. Commissariat à l'Énergie Atomique et aux Énergies Alternatives

    Paris, France

    18 h-index

    59 publications

    2.9K citations

  5. Pacific Northwest National Laboratory

    Richland, United States

    17 h-index

    82 publications

    5.3K citations

  6. The University of Osaka

    Osaka, Japan

    17 h-index

    68 publications

    3.4K citations

  7. Lund University

    Lund, Sweden

    16 h-index

    66 publications

    3.5K citations

  8. Argonne National Laboratory

    Lemont, United States

    15 h-index

    41 publications

    2.1K citations

1–8 of 1.5K

Venues

  1. Journal of the American Chemical Society

    JACS · 168 publications · 13.6K citations

    65

    h-index

  2. Inorganic Chemistry

    208 publications · 10K citations

    55

    h-index

  3. Organometallics

    84 publications · 3.7K citations

    36

    h-index

  4. The Journal of Physical Chemistry B

    72 publications · 3.7K citations

    36

    h-index

  5. Dalton Transactions

    95 publications · 2.8K citations

    33

    h-index

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