gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS-Reference-Cited by-同舟云学术

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gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

Published:2021-09-29 Issue:10 Volume:17 Page:6281-6291
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Valdés-Tresanco Mario S.¹,Valdés-Tresanco Mario E.²,Valiente Pedro A.³⁴^ORCID,Moreno Ernesto¹^ORCID

Affiliation:

1. Faculty of Basic Sciences, University of Medellin, Medellin 050026, Colombia

2. Centre for Molecular Simulations and Department of Biological Sciences, University of Calgary, Calgary, Alberta T2N 1N4, Canada

3. Donnelly Centre for Cellular & Biomolecular Research, University of Toronto, 160 College Street, Toronto, Ontario M5S 3E1, Canada

4. Center of Protein Studies, Faculty of Biology, University of Havana, 25 & J, 10400, La Habana, Cuba

Funder

Universidad de Medell??n

University of Calgary

Ministerio de Ciencia, Tecnolog??a e Innovaci??n, Colombia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00645

Reference59 articles.

1. Continuum Solvent Studies of the Stability of DNA, RNA, and Phosphoramidate−DNA Helices

2. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

3. Recent Developments and Applications of the MMPBSA Method

4. End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

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