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:

1. 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
2. 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
3. CD: Circular dichroism data
   • Naming convention: Date[YYMMDD]_Operator_Oligo[and/or]Ligand_KCl_KCl concentration
4. MD: Molecular dynamics trajectories based on experimental XRC data (PDB 8QN2)
   1. PDB files: Multi-model PDB files (4000 frames)
   2. Amber files: topology as .prmtop and coordinates as .nc
      • Naming convention for complexes as described in the publication
5. QM: Molecular mechanics calculations
   1. 100deg_smd_bottom and 100deg_smd_top directories: Torsional scans with 10-degree increments across a ± 50° range around the initial torsion values
      • The OUT files contain the input data and parameters, calculation log and quantitative results
      • The final xyz file contain the optimized geometry
   2. goat_entropy directory: determination of the ensemble around the global minimum using the Global Optimizer Algorithm (GOAT) implementation, in ORCA
      • goat_entropy.out contains contains the input data and parameters, calculation logs and conformer energies
      • goat_entropy.finalensemble.xyz contains the final ensemble geometries