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Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool

We present the software package transformato for the setup of large-scale relative binding free energy calculations. Transformato is written in Python as an open source project (https://github.com/wiederm/transformato); in contrast to comparable tools, it is not closely tied to a particular molecula...

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Detalles Bibliográficos
Autores principales:	Karwounopoulos, Johannes, Wieder, Marcus, Boresch, Stefan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Molecular Biosciences
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9485484/ https://www.ncbi.nlm.nih.gov/pubmed/36148009 http://dx.doi.org/10.3389/fmolb.2022.954638

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