Structures, molecular dynamics trajectories and parameter files for Helidye1-DNA complexes

Published: 16 May 2019 | Version 1 | DOI: 10.17632/vtxgt2y9rc.1
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Description of this data

The dataset contains molecular dynamics trajectories of 300ns simulation of three complexes of Helidye1, a novel cationic helicene-like probe for DNA detection, with double-stranded DNA. In addition to trajectories, we add parameter files (mol2 and frc) for HeliDye1 containing atomic charges and parameter for dihedral and improper torsion angles.

Experiment data files

Latest version

  • Version 1

    2019-05-16

    Published: 2019-05-16

    DOI: 10.17632/vtxgt2y9rc.1

    Cite this dataset

    Yurenko, Yevgen; Lepšík, Martin; Dobiaš, Juraj (2019), “Structures, molecular dynamics trajectories and parameter files for Helidye1-DNA complexes”, Mendeley Data, v1 http://dx.doi.org/10.17632/vtxgt2y9rc.1

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Institutions

Ustav organicke chemie a biochemie Akademie ved Ceske republiky

Categories

DNA, Molecular Dynamics, Molecular Simulation, Ligand Binding

Licence

CC BY 4.0 Learn more

The files associated with this dataset are licensed under a Creative Commons Attribution 4.0 International licence.

What does this mean?

This dataset is licensed under a Creative Commons Attribution 4.0 International licence. What does this mean? You can share, copy and modify this dataset so long as you give appropriate credit, provide a link to the CC BY license, and indicate if changes were made, but you may not do so in a way that suggests the rights holder has endorsed you or your use of the dataset. Note that further permission may be required for any content within the dataset that is identified as belonging to a third party.

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