Concepedia

Molecular Dynamics-based Affinity Estimation

Molecular Dynamics-Based Affinity Estimation is a computational method that belongs to the class of binding affinity prediction techniques and specifically utilizes molecular dynamics simulations to model the time-dependent behavior of ligand-protein complexes in order to estimate binding free energies with atomic-level detail.

186

Publications

15.9K

Citations

675

Authors

300

Institutions

Publications per year

2017–2026

82

Parents

Publications

186

Role of Molecular Dynamics and Related Methods in Drug Discovery

Marco De Vivo, Matteo Masetti, Giovanni Bottegoni et al. · Journal of Medicinal Chemistry · 2016 · 1.3K citations · Full text

, , +14

A new method for predicting binding affinity in computer-aided drug design

Johan Åqvist, Carmen Medina, Jan-Erik Samuelsson · Protein Engineering Design and Selection · 1994 · 1.2K citations

, , +17

Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA

Giulio Rastelli, Alberto Del Río, Gianluca Degliesposti et al. · Journal of Computational Chemistry · 2009 · 827 citations · Full text

, , +17

Use of MM-PBSA in Reproducing the Binding Free Energies to HIV-1 RT of TIBO Derivatives and Predicting the Binding Mode to HIV-1 RT of Efavirenz by Docking and MM-PBSA

Junmei Wang, Paul E. Morin, Wei Wang et al. · Journal of the American Chemical Society · 2001 · 710 citations

, , +17

Absolute Binding Free Energies:  A Quantitative Approach for Their Calculation

Stefan Boresch, Franz Tettinger, Martin Leitgeb et al. · The Journal of Physical Chemistry B · 2003 · 592 citations

, , +17

1–5 of 186

Authors

675

  1. UR
    Ulf Ryde

    Lund University, Sweden

    10 publications · 958 citations

    10

    h-index

  2. PV
    Peter V. Coveney

    University College London, United Kingdom

    8 publications · 542 citations

    8

    h-index

  3. MS
    Mai Suan Li

    Polish Academy of Sciences, Poland

    7 publications · 365 citations

    7

    h-index

  4. JÅ
    Johan Åqvist

    Uppsala University, Sweden

    5 publications · 1.5K citations

    5

    h-index

  5. CL
    Charles L. Brooks

    University of Michigan, United States

    5 publications · 239 citations

    5

    h-index

1–5 of 675

Institutions

300

  1. Lund University

    Lund, Sweden

    10 h-index

    29 publications

    3K citations

  2. University College London

    London, United Kingdom

    9 h-index

    26 publications

    1.9K citations

  3. Institute for Computational Science and Technology

    Ho Chi Minh City, Vietnam

    7 h-index

    14 publications

    673 citations

  4. Polish Academy of Sciences

    Warsaw, Poland

    7 h-index

    10 publications

    554 citations

  5. Centre National de la Recherche Scientifique

    Paris, France

    7 h-index

    19 publications

    593 citations

  6. Uppsala University

    Uppsala, Sweden

    6 h-index

    27 publications

    3.9K citations

  7. Vrije Universiteit Amsterdam

    Amsterdam, The Netherlands

    5 h-index

    24 publications

    843 citations

  8. University of Michigan

    Ann Arbor, United States

    5 h-index

    17 publications

    607 citations

1–8 of 300

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 31 publications · 1.7K citations

    24

    h-index

  2. Journal of Chemical Theory and Computation

    JCTC · 22 publications · 1.5K citations

    20

    h-index

  3. Journal of Medicinal Chemistry

    11 publications · 2.8K citations

    11

    h-index

  4. Journal of Computational Chemistry

    11 publications · 1.4K citations

    11

    h-index

  5. The Journal of Physical Chemistry B

    10 publications · 1.4K citations

    10

    h-index

1–5