PARALLEL G-QUADRUPLEX FOLDS VIA MULTIPLE PATHS INVOLVING G-TRACT STACKING AND STRUCTURING FROM COIL ENSEMBLE

Data from all-atom molecular dynamics simulations of DNA G-quadruplex and various G-hairpins: input files (Gromacs and Amber), stripped trajectory files (reactive trajectories and reference replicas for G4, and reactive trajectories, and reference replicas for selected hairpin simulations), metadynamics bias files, and the ΔG_fold calculation protocol.