Concepedia

Molecular Simulation-based Estimation

Molecular Simulation-Based Estimation is a computational methodology within property estimation that employs molecular simulations to predict macroscopic or mesoscopic system properties by statistically sampling molecular configurations and interactions governed by physical force fields.

128

Publications

7.6K

Citations

406

Authors

197

Institutions

Publications per year

2017–2026

46

Parents

Publications

128

Accurate determination of crystal structures based on averaged local bond order parameters

Wolfgang Lechner, Christoph Dellago · The Journal of Chemical Physics · 2008 · 1K citations · Full text

, , +17

Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]

Edward J. Maginn, Richard A. Messerly, Daniel J. Carlson et al. · Living Journal of Computational Molecular Science · 2018 · 294 citations · Full text

, , +17

Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters

Marco H�ser, Reinhart Ahlrichs, H. P. Baron et al. · Theoretical Chemistry Accounts · 1992 · 260 citations

, , +13

Estimation of the chemical potential of chain molecules by simulation

Juan Pablo, Manuel Laso, Ulrich W. Suter · The Journal of Chemical Physics · 1992 · 226 citations

, , +16

Integrating Molecular Simulation and Experimental Data: A Bayesian/Maximum Entropy Reweighting Approach

Sandro Bottaro, Tone Bengtsen, Kresten Lindorff‐Larsen · Methods in molecular biology · 2020 · 199 citations

, , +14

1–5 of 128

Authors

406

  1. MR
    Michael R. Shirts

    University of Colorado Boulder, United States

    4 publications · 134 citations

    4

    h-index

  2. IG
    Ioannis G. Economou

    National Centre of Scientific Research "Demokritos", Greece

    3 publications · 93 citations

    3

    h-index

  3. DL
    David L. Mobley

    University of California, Irvine, United States

    2 publications · 60 citations

    2

    h-index

  4. GL
    G. L. Deitrick

    University of Minnesota, United States

    1 publications · 184 citations

    2

    h-index

  5. SB
    Simon Boothroyd

    University of California, Irvine, United States

    2 publications · 60 citations

    2

    h-index

1–5 of 406

Institutions

197

  1. Centre National de la Recherche Scientifique

    Paris, France

    8 h-index

    17 publications

    796 citations

  2. University of Colorado Boulder

    Boulder, United States

    3 h-index

    5 publications

    142 citations

  3. University of Virginia

    Charlottesville, United States

    3 h-index

    4 publications

    161 citations

  4. University of Minnesota

    Minneapolis, United States

    3 h-index

    6 publications

    714 citations

  5. Nanyang Technological University

    Singapore, Singapore

    2 h-index

    5 publications

    168 citations

  6. Bulgarian Academy of Sciences

    Sofia, Bulgaria

    2 h-index

    4 publications

    380 citations

  7. National Centre of Scientific Research "Demokritos"

    Athens, Greece

    2 h-index

    4 publications

    67 citations

  8. University of California, Irvine

    Irvine, United States

    2 h-index

    2 publications

    60 citations

1–8 of 197

Venues

  1. The Journal of Chemical Physics

    14 publications · 1.9K citations

    13

    h-index

  2. Annual Review of Physical Chemistry

    10 publications · 451 citations

    10

    h-index

  3. Fluid Phase Equilibria

    7 publications · 295 citations

    7

    h-index

  4. Molecular Simulation

    4 publications · 56 citations

    5

    h-index

  5. Journal of Chemical Theory and Computation

    JCTC · 4 publications · 262 citations

    4

    h-index

1–5