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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Vydané v:	Journal of chemical theory and computation Ročník 17; číslo 10; s. 6281
Hlavní autori:	Valdés-Tresanco, Mario S, Valdés-Tresanco, Mario E, Valiente, Pedro A, Moreno, Ernesto
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	12.10.2021
ISSN:	1549-9626, 1549-9626
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