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

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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Bibliographic Details
Main Authors: Jiří Průša, Michal Cifra
Format: Article
Language:English
Published: Elsevier 2020-06-01
Series:Data in Brief
Subjects:
Molecular dynamics
Force field
Amino acid
Dielectric spectroscopy
Biomolecules
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340920303772

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http://www.sciencedirect.com/science/article/pii/S2352340920303772

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