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Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS

We provide general AMBER force field (GAFF) parameters for 160 organic molecules including drugs, natural products, and steroids, which can be employed without further processing in molecular dynamics (MD) simulations using GROMACS. We determined these parameters based on quantum mechanical (QM) cal...

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Detalles Bibliográficos
Autores principales:	Loschwitz, Jennifer, Jäckering, Anna, Keutmann, Monika, Olagunju, Maryam, Olubiyi, Olujide O., Strodel, Birgit
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2021
Materias:	Data Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8027721/ https://www.ncbi.nlm.nih.gov/pubmed/33855133 http://dx.doi.org/10.1016/j.dib.2021.106948

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