Dataset of "Helical foldamers as selective G-quadruplex ligands"

This dataset supports the article entitled Helical foldamers as selective G-quadruplex ligands.

The following files are made available:

MS_data: Native mass spectrometry data of the screening and titrations of foldamer ligands with non-canonical DNA targets

Naming convention: Date[YYMMDD]-Oligo-Ligand-start_time-end_time

Start and end times refer to the TIC region that was summed to generate the file

IMS-MS: Ion mobility mass spectrometry data, including CCS conversion calculation spreadsheet

Naming convention: Operator_ATD_Oligo_KCl_Ligand_Ligand stoichiometry_species

Ligand stoichiometry given by nL where n is the number of ligand bound on DNA

Species is mK where m is the number of potassium bound to DNA

CD: Circular dichroism data

Naming convention: Date[YYMMDD]_Operator_Oligo[and/or]Ligand_KCl_KCl concentration

MD: Molecular dynamics trajectories based on experimental XRC data (PDB 8QN2)

PDB files: Multi-model PDB files (4000 frames)

Amber files: topology as .prmtop and coordinates as .nc

Naming convention for complexes as described in the publication