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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

DOI 10.1023/a:1008763014207

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Authors: Massova, I., & Kollman, P. A.
Affiliations: University of California, San Francisco (US)
Venue: Perspectives in Drug Discovery and Design
Publisher: Springer Science and Business Media LLC
Published: 2000-06
Volume: 18
Issue: 1
Pages: 113-135
ISSN: 0928-2866 (ISSN-L)
1573-9023
DOI: 10.1023/a:1008763014207
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
Licence: www.springernature.com/gp/researchers/text-and-data-mining (tdm)
www.springernature.com/gp/researchers/text-and-data-mining (vor)
Locations: Perspectives in Drug Discovery and Design (publishedVersion)
Funders: National Institute for Health and Care Research
National Institutes of Health
Topics: Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › 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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