Concepedia

Conformational Optimization

Conformational Optimization is a computational method in structural chemistry that identifies the most stable molecular conformation by minimizing the system's potential energy through systematic exploration of torsional degrees of freedom.

1.5K

Publications

68.3K

Citations

4.8K

Authors

1.2K

Institutions

Publications per year

2017–2026

194

Variants

Conformational Energy Minimization

Parents

Publications

1.5K

ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

Ruben Abagyan, Maxim Totrov, Dmitry Kuznetsov · Journal of Computational Chemistry · 1994 · 1.7K citations

, , +16

Geometry optimization of molecular structures in solution by the polarizable continuum model

Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi · Journal of Computational Chemistry · 1998 · 1.7K citations

, , +16

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

Paul C. D. Hawkins, A. Geoffrey Skillman, Gregory L. Warren et al. · Journal of Chemical Information and Modeling · 2010 · 1.7K citations · Full text

, , +17

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Stefan Grimme · Journal of Chemical Theory and Computation · 2019 · 1.1K citations · Full text

, , +17

A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries

John D. Head, Michael C. Zerner · Chemical Physics Letters · 1985 · 1K citations

, , +8

1–5 of 1.5K

Authors

4.8K

  1. HA
    Harold A. Scheraga

    Cornell University, United States

    14 publications · 1K citations

    14

    h-index

  2. CA
    Carlos Alemán

    Universitat Politècnica de Catalunya, Spain

    12 publications · 213 citations

    11

    h-index

  3. EO
    Eiji O̅sawa

    Shinshu University, Japan

    9 publications · 623 citations

    9

    h-index

  4. RW
    Reinhard W. Hoffmann

    Philipps University of Marburg, Germany

    9 publications · 199 citations

    9

    h-index

  5. IG
    Imre G. Csizmadia

    University of Toronto, Canada

    8 publications · 153 citations

    8

    h-index

1–5 of 4.8K

Institutions

1.2K

  1. Cornell University

    Ithaca, United States

    19 h-index

    49 publications

    3.3K citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    18 h-index

    68 publications

    2.5K citations

  3. University of Science and Technology of China

    Hefei, China

    14 h-index

    39 publications

    1.4K citations

  4. Universitat Politècnica de Catalunya

    Barcelona, Spain

    14 h-index

    50 publications

    924 citations

  5. University College London

    London, United Kingdom

    13 h-index

    41 publications

    2.6K citations

  6. Hokkaido University

    Sapporo, Japan

    13 h-index

    49 publications

    1.2K citations

  7. Universidade de Santiago de Compostela

    Santiago de Compostela, Spain

    12 h-index

    27 publications

    656 citations

  8. ETH Zurich

    Zurich, Switzerland

    12 h-index

    34 publications

    2.3K citations

1–8 of 1.2K

Venues

  1. Journal of Computational Chemistry

    127 publications · 9.5K citations

    43

    h-index

  2. The Journal of Physical Chemistry A

    77 publications · 3.5K citations

    34

    h-index

  3. Journal of Medicinal Chemistry

    38 publications · 2K citations

    27

    h-index

  4. The Journal of Organic Chemistry

    JOC · 54 publications · 1.9K citations

    27

    h-index

  5. Tetrahedron

    82 publications · 2.3K citations

    26

    h-index

1–5