Concepedia

Conformational Energetics

Conformational Energetics is a theoretical framework that characterizes the energy differences among various three-dimensional spatial arrangements of carbohydrate molecules arising from rotations around single bonds, thereby determining the relative stability and population of distinct conformers.

2.1K

Publications

102.1K

Citations

5.2K

Authors

1.2K

Institutions

Publications per year

2017–2026

144

Parents

Publications

2.1K

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15.3K citations

, , +17

Langevin dynamics of peptides: The frictional dependence of isomerization rates of <i>N</i>‐acetylalanyl‐<i>N</i>′‐methylamide

Richard J. Loncharich, Bernard R. Brooks, Richard W. Pastor · Biopolymers · 1992 · 1.2K citations

, , +17

Calculation of conformational ensembles from potentials of mena force

Manfred J. Sippl · Journal of Molecular Biology · 1990 · 1.1K citations

, , +14

Merck molecular force field. IV. conformational energies and geometries for MMFF94

Thomas A. Halgren, Robert B. Nachbar · Journal of Computational Chemistry · 1996 · 908 citations

, , +15

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Martin Walker, Andrew J. A. Harvey, Ananya Sen et al. · The Journal of Physical Chemistry A · 2013 · 842 citations

, , +16

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Authors

5.2K

  1. HA
    Harold A. Scheraga

    Cornell University, United States

    27 publications · 3.3K citations

    20

    h-index

  2. NL
    Norman L. Allinger

    University of Georgia, United States

    23 publications · 1.9K citations

    18

    h-index

  3. JR
    J. R. Durig

    University of South Carolina, United States

    19 publications · 461 citations

    15

    h-index

  4. KH
    Kenneth Hedberg

    Oregon State University, United States

    15 publications · 771 citations

    15

    h-index

  5. CA
    Carlos Alemán

    Universitat Politècnica de Catalunya, Spain

    15 publications · 320 citations

    13

    h-index

1–5 of 5.2K

Institutions

1.2K

  1. Centre National de la Recherche Scientifique

    Paris, France

    28 h-index

    173 publications

    6.9K citations

  2. Cornell University

    Ithaca, United States

    20 h-index

    62 publications

    5.4K citations

  3. University of Coimbra

    Coimbra, Portugal

    19 h-index

    79 publications

    3.2K citations

  4. University of California, Irvine

    Irvine, United States

    17 h-index

    69 publications

    2.8K citations

  5. ETH Zurich

    Zurich, Switzerland

    16 h-index

    41 publications

    3.1K citations

  6. University of Georgia

    Athens, United States

    15 h-index

    50 publications

    2.5K citations

  7. Yale University

    New Haven, United States

    15 h-index

    45 publications

    52.2K citations

  8. University of South Carolina

    Columbia, United States

    15 h-index

    67 publications

    1.8K citations

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Venues

  1. Journal of the American Chemical Society

    JACS · 145 publications · 26K citations

    62

    h-index

  2. The Journal of Chemical Physics

    98 publications · 4.9K citations

    40

    h-index

  3. The Journal of Physical Chemistry A

    130 publications · 6.7K citations

    39

    h-index

  4. The Journal of Physical Chemistry B

    59 publications · 3.2K citations

    32

    h-index

  5. The Journal of Organic Chemistry

    JOC · 90 publications · 3.2K citations

    30

    h-index

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