Data for: Molecular Dynamics of The Interaction of L-Tryptophan with Polypyrrole oligomers

Published: 24 Dec 2018 | Version 1 | DOI: 10.17632/vjrjcfphsw.1

Description of this data

The structures (PDB files) and coordinates ( PFS files) were generated from topologies and initial force field parameters obtained from the Protein Data Bank (RCSB)[11] for L-Trp used in all simulations and the pyrrole monomer used in simulation A. For the (Py)n oligomers in simulations B, C, and D, the structures, topologies, and force field parameters were obtained from the Swiss Institute of Bioinformatics[12] The initial orientation was attained with Swiss.pdb Viewer. CHARMM force fields were used all throughout [13–16]

Experiment data files

This data is associated with the following publication:

Molecular dynamics of the interaction of l-tryptophan with polypyrrole oligomers

Published in: Computational and Theoretical Chemistry

Latest version

  • Version 1

    2018-12-24

    Published: 2018-12-24

    DOI: 10.17632/vjrjcfphsw.1

    Cite this dataset

    Rojas, Oscar; Arizabaleta, Cesar; Holguin, Maribel; Torres, Walter (2018), “Data for: Molecular Dynamics of The Interaction of L-Tryptophan with Polypyrrole oligomers”, Mendeley Data, v1 http://dx.doi.org/10.17632/vjrjcfphsw.1

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Molecular Dynamics

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