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Protex—A Python utility for proton exchange in molecular dynamics simulations

Protex is an open-source program that enables proton exchanges of solvent molecules during molecular dynamics simulations. While conventional molecular dynamics simulations do not allow for bond breaking or formation, protex offers an easy-to-use interface to augment these simulations and define mul...

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Detalles Bibliográficos
Autores principales:	Joerg, Florian, Wieder, Marcus, Schröder, Christian
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2023
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9981665/ https://www.ncbi.nlm.nih.gov/pubmed/36874061 http://dx.doi.org/10.3389/fchem.2023.1140896

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