Concepedia

Transition State Sampling

Transition State Sampling is a computational method in molecular simulation that specifically targets the exploration and characterization of high-energy intermediate states along a reaction pathway, distinguishing it from general sampling techniques by its focus on identifying and analyzing transition states that govern the rates and mechanisms of molecular transformations.

41

Publications

2K

Citations

112

Authors

70

Institutions

Publications per year

2017–2026

9

Parents

Publications

41

Discrete path sampling

David J. Wales · Molecular Physics · 2002 · 399 citations

, , +16

`Making the molecular movie': first frames

R. J. Dwayne Miller, Ralph Ernstorfer, Maher Harb et al. · Acta Crystallographica Section A Foundations of Crystallography · 2010 · 93 citations

, , +15

Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations

Lipeng Sun, William L. Hase · The Journal of Chemical Physics · 2010 · 84 citations

, , +14

Computational Recipe for Efficient Description of Large-Scale Conformational Changes in Biomolecular Systems

Mahmoud Moradi, Emad Tajkhorshid · Journal of Chemical Theory and Computation · 2014 · 84 citations

, , +16

Easy Transition Path Sampling Methods: Flexible-Length Aimless Shooting and Permutation Shooting

Ryan Gotchy Mullen, Joan‐Emma Shea, Baron Peters · Journal of Chemical Theory and Computation · 2015 · 79 citations

, , +15

1–5 of 41

Authors

112

  1. PG
    Peter G. Bolhuis

    University of Amsterdam, Netherlands

    4 publications · 175 citations

    4

    h-index

  2. ZY
    Zhongyue Yang

    University of California, Los Angeles, United States

    3 publications · 162 citations

    3

    h-index

  3. KN
    K. N. Houk

    University of California, Los Angeles, United States

    3 publications · 162 citations

    3

    h-index

  4. WD
    Weina Du

    University of Amsterdam, Netherlands

    2 publications · 67 citations

    2

    h-index

  5. TM
    Tatiana Maximova

    Ben-Gurion University of the Negev, Israel

    2 publications · 37 citations

    2

    h-index

1–5 of 112

Institutions

70

  1. University of Amsterdam

    Amsterdam, The Netherlands

    4 h-index

    10 publications

    453 citations

  2. Columbia University

    New York, United States

    3 h-index

    3 publications

    165 citations

  3. University of California, Los Angeles

    Los Angeles, United States

    3 h-index

    11 publications

    684 citations

  4. University of Cambridge

    Cambridge, United Kingdom

    2 h-index

    6 publications

    84 citations

  5. Catholic University of America

    Washington D.C., United States

    2 h-index

    2 publications

    37 citations

  6. University of Toronto

    Toronto, Canada

    2 h-index

    11 publications

    877 citations

  7. North Carolina State University

    Raleigh, United States

    2 h-index

    2 publications

    94 citations

  8. George Mason University

    Fairfax, United States

    2 h-index

    4 publications

    74 citations

1–8 of 70

Venues

  1. The Journal of Chemical Physics

    13 publications · 493 citations

    13

    h-index

  2. Journal of Chemical Theory and Computation

    JCTC · 7 publications · 356 citations

    7

    h-index

  3. The Journal of Physical Chemistry B

    4 publications · 147 citations

    4

    h-index

  4. Proceedings of the National Academy of Sciences

    PNAS · 3 publications · 141 citations

    3

    h-index

  5. Scientific Reports

    1 publications · 16 citations

    1

    h-index

1–5