Dataset of molecular dynamics simulation trajectories of amino-acid solutions with various force fields, water models and modified force field parameters

We present molecular dynamics (MD) trajectories of water solutions of eight zwitterionic amino-acids (L- form) glycine (GLY), alanine (ALA), proline (PRO), threonine (THR), leucine (LEU), glutamine (GLN), histidine (HIS) and tyrosine (TYR) using various force field (OPLS-AA, Amber99ff-SB, GROMOS96 5...

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Detalles Bibliográficos
Autores principales: Průša, Jiří, Cifra, Michal
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7184122/
https://www.ncbi.nlm.nih.gov/pubmed/32368577
http://dx.doi.org/10.1016/j.dib.2020.105483

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7184122/
https://www.ncbi.nlm.nih.gov/pubmed/32368577
http://dx.doi.org/10.1016/j.dib.2020.105483

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