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, Juraj DobiašDescription
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