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

Introduction: The molecular mechanics energies combined with the Poisson–Boltzmann or generalized Born and surface area continuum solvation (MM/PBSA and MM/GBSA) methods are popular approaches to estimate the free energy of the binding of small ligands to biological macromolecules. They are typicall...

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Detalles Bibliográficos
Autores principales:	Genheden, Samuel, Ryde, Ulf
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Informa Healthcare 2015
Materias:	Review
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4487606/ https://www.ncbi.nlm.nih.gov/pubmed/25835573 http://dx.doi.org/10.1517/17460441.2015.1032936

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