Structures, molecular dynamics trajectories and parameter files for Helidye1-DNA complexes
Published: 16 May 2019| Version 1 | DOI: 10.17632/vtxgt2y9rc.1
Contributors:
Yevgen Yurenko, Martin Lepšík, Description
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.
Files
Institutions
Ustav organicke chemie a biochemie Akademie ved Ceske republiky
Categories
DNA, Molecular Dynamics, Molecular Simulation, Ligand Binding