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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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| Publicado no: | Data Brief |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Elsevier
2021
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| Assuntos: | |
| 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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