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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Detalhes bibliográficos
Publicado no:Data Brief
Main Authors: Loschwitz, Jennifer, Jäckering, Anna, Keutmann, Monika, Olagunju, Maryam, Olubiyi, Olujide O., Strodel, Birgit
Formato: Artigo
Idioma:Inglês
Publicado em: Elsevier 2021
Assuntos:
Data Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8027721/
https://ncbi.nlm.nih.gov/pubmed/33855133
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2021.106948
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