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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Bibliografische gegevens
Gepubliceerd in:Data Brief
Hoofdauteurs: Loschwitz, Jennifer, Jäckering, Anna, Keutmann, Monika, Olagunju, Maryam, Olubiyi, Olujide O., Strodel, Birgit
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Elsevier 2021
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Data Article
Online toegang: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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