Concepedia

Molecular Integrators

Molecular Integrators is a computational method in molecular dynamics that determines the time evolution of atomic positions and velocities by numerically solving Newton's equations of motion, distinguished by its specific algorithmic formulation for preserving physical accuracy and stability over discrete time steps.

122

Publications

15.3K

Citations

302

Authors

172

Institutions

Publications per year

2017–2026

17

Variants

Molecular Dynamics Integrators

Parents

Publications

122

Reversible multiple time scale molecular dynamics

Mark E. Tuckerman, B. J. Berne, Glenn Martyna · The Journal of Chemical Physics · 1992 · 3.6K citations

, , +14

Langevin stabilization of molecular dynamics

Jesús A. Izaguirre, Daniel P. Catarello, Justin M. Wozniak et al. · The Journal of Chemical Physics · 2001 · 1.1K citations

, , +17

A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble

Mark E. Tuckerman, José Alejandre, Roberto López-Rendón et al. · Journal of Physics A Mathematical and General · 2006 · 664 citations

, , +15

Accurate sampling using Langevin dynamics

Giovanni Bussi, Michele Parrinello · Physical Review E · 2007 · 450 citations · Full text

, , +15

Langevin thermostat for rigid body dynamics

The Journal of Chemical Physics · 2009 · 415 citations · Full text

, , +17

1–5 of 122

Authors

302

  1. ME
    Mark E. Tuckerman

    New York University, United States

    6 publications · 4.7K citations

    6

    h-index

  2. BJ
    B. J. Berne

    Columbia University, United States

    5 publications · 4K citations

    5

    h-index

  3. TS
    Tamar Schlick

    New York University, United States

    5 publications · 221 citations

    5

    h-index

  4. RD
    Robert D. Skeel

    University of Illinois Urbana-Champaign, United States

    5 publications · 1.4K citations

    5

    h-index

  5. BL
    Benedict Leimkuhler

    University of Edinburgh, United Kingdom

    5 publications · 592 citations

    5

    h-index

1–5 of 302

Institutions

172

  1. Courant Institute of Mathematical Sciences

    New York, United States

    8 h-index

    15 publications

    1.3K citations

  2. New York University

    New York, United States

    7 h-index

    14 publications

    1.9K citations

  3. Columbia University

    New York, United States

    7 h-index

    13 publications

    8.5K citations

  4. Centre National de la Recherche Scientifique

    Paris, France

    6 h-index

    20 publications

    2.8K citations

  5. University of Notre Dame

    Notre Dame, United States

    5 h-index

    18 publications

    2.5K citations

  6. University of Edinburgh

    Edinburgh, United Kingdom

    4 h-index

    5 publications

    618 citations

  7. Kyoto University

    Kyoto, Japan

    4 h-index

    8 publications

    496 citations

  8. University of Illinois Urbana-Champaign

    Urbana, United States

    4 h-index

    8 publications

    3.5K citations

1–8 of 172

Venues

  1. The Journal of Chemical Physics

    39 publications · 7.9K citations

    30

    h-index

  2. Journal of Computational Chemistry

    9 publications · 344 citations

    9

    h-index

  3. Molecular Physics

    6 publications · 428 citations

    6

    h-index

  4. Molecular Simulation

    3 publications · 341 citations

    3

    h-index

  5. Chemical Physics Letters

    3 publications · 145 citations

    3

    h-index

1–5