The chemical nature of the interaction of natural ligands with G-quadruplexes

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.