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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: doc
File Size8.8 GB
Data TypeDataset
Published2026
Licensecc-by-4.0
Total Views44
Total Downloads7
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.
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Files are hosted on the source repository. Click download to access the full dataset.
Largy, Eric (2026). Docking, QM and MD datasets for “Dibenzoacridinium derivatives as a new class of G-Quadruplex ligands with anti-HIV-1 properties”. https://doi.org/10.5281/zenodo.18785697