Published December 6, 2024 | Version v1
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The chemical nature of the interaction of natural ligands with G-quadruplexes

Authors/Creators

  • 1. ROR icon Czech Academy of Sciences, Institute of Biophysics
  • 2. ROR icon Brno University of Technology
  • 3. ROR icon Medical University of Graz
  • 4. ROR icon University of Havana

Description

We provide here computational data corresponding to the manuscript "The chemical nature of the interaction of natural ligands with G-quadruplexes":

  • 1_tleap: Topology and initial coordinate files for Amber created with Leap.
  • 2_MD: PDF files of the MD simulation trajectories with the RMSD evolution of DNA and ligands.
  • 3_QMMM: Summary of the excited states of ThT bound to G-quadruplex and in solution.
  • 4_MSM: Trajectory files and topology files of the Markov State Model.

Files

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Additional details

Funding

Austrian Agency for International Cooperation in Education and Research
AKTION project 98p10

Dates

Available
2024-12-06