Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22

In this article we provide a data package containing the topology files and parameters compatible with the CHARMM22 force field for thirteen non-natural amino acids. The force field parameters were derived based on quantum mechanical (QM) calculations involving geometry optimization and potential en...

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Detalles Bibliográficos
Autores principales: Olubiyi, Olujide O., Strodel, Birgit
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2016
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5067094/
https://www.ncbi.nlm.nih.gov/pubmed/27766295
http://dx.doi.org/10.1016/j.dib.2016.09.051

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5067094/
https://www.ncbi.nlm.nih.gov/pubmed/27766295
http://dx.doi.org/10.1016/j.dib.2016.09.051

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