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

Molecular mechanics/Poisson-Boltzmann (Generalized-Born) surface area is one of the most popular methods to estimate binding free energies. This method has been proven to balance accuracy and computational efficiency, especially when dealing with large systems. As a result of its popularity, several...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 17; no. 10; p. 6281
Main Authors:	Valdés-Tresanco, Mario S, Valdés-Tresanco, Mario E, Valiente, Pedro A, Moreno, Ernesto
Format:	Journal Article
Language:	English
Published:	12.10.2021
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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