Cited by 1,015Computational Drug Discovery MethodsAdvanced Chemical Physics StudiesProtein Structure and Dynamics

Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding

Massova, Irina, Kollman, Peter A.·2000·Perspectives in Drug Discovery and Design

Integrity signals

Registry

Crossref · 10.1023/a:1008763014207

Cites

54 of 54 references verified0 citation errors · 0 not checkable

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  • MM-PBSA and MM-GBSA, which are based on molecular dynamics simulations, offer an alternative route for computing the binding free energies of protein-protein systems including coiled-coil complexes.

    “Methods such as MM-PBSA and MM-GBSA,46,47 which are based on molecular dynamics (MD) simulations, offer an alternative route for computing the binding free energies of protein–protein systems48−50 including coiled-coil complexes.42,51,52”

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Authors
Massova, I., & Kollman, P. A.
Affiliations
University of California, San Francisco (US)
Venue
Perspectives in Drug Discovery and Design
Published
2000-06
Volume
18
Issue
1
Pages
113-135
ISSN
  • 0928-2866 (ISSN-L)
  • 1573-9023
OpenAlex
W1549357029
Cited by
1,015
References
55
Citations by year
2026: 58 · 2025: 85 · 2024: 64 · 2023: 85 · 2022: 67 · 2021: 83 · 2020: 57 · 2019: 46 · 2018: 48 · 2017: 47 · 2016: 46 · 2015: 39 · 2014: 45 · 2013: 36 · 2012: 34
FWCI
10.76
Type
journal article
Language
en
Open access
closed
Locations
Perspectives in Drug Discovery and Design (publishedVersion)
Funders
  • National Institute for Health and Care Research
  • National Institutes of Health
Topics
  • Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
Keywords
MM-PBSA, ligand binding prediction, binding free energy, solvent effects, solvation energy, scanning mutagenesis, molecular dynamics, high-throughput screening, binding affinity ranking

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