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

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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Bibliographic Details
Main Authors: Olujide O. Olubiyi, Birgit Strodel
Format: Article
Language:English
Published: Elsevier 2016-12-01
Series:Data in Brief
Subjects:
CHARMM
Force field parameterization
Quantum mechanics
Molecular dynamics
Potential energy surface
Geometry optimization
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340916306230

Internet

http://www.sciencedirect.com/science/article/pii/S2352340916306230

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