Docking, QM and MD datasets for "Dibenzoacridinium derivatives as a new class of G-Quadruplex ligands with anti-HIV-1 properties"

This dataset contains input and output files for the docking, quantum mechanics and molecular dynamics experiments supporting the publication "Dibenzoacridinium derivatives as a new class of G-Quadruplex ligands with anti-HIV-1 properties". It contains 3 zip files: docking.zip: input and output files of the docking step ligand_prep.zip: input and output files for QM calculations in Orca, RESP2 calculations in Multiwfn, and modified force field derived from RESP2 charges amber.zip: antechamber-generated topology and coordinate files, pmemd input and output files from the 10-step MD calculation, cpptraj pre-processing and clustering results.