DNA G-quadruplex structures obtained through MD-based folding procedure

The dataset contains structures of DNA G-quadruplexes (G4s), obtained through steered molecular dynamics simulations, for 128 oligonucleotides capable of forming 3- and 2-tetrad G4s. The general sequence of the oligonucleotides is GxTiGxTjGxTkGx, where x = 3 or 2 for 3- and 2-tetrad G4s, respectively, while i, j, and k vary independently from 1 to 4, representing the length of loop regions. Each sequence was folded into 26 G4 topologies, and for each topology, all possible tetrad polarity patterns were considered (8 or 4 such patterns for 3- and 2-tetrad G4s, respectively). Lists of all obtained structures, with specifications of whether the given structures are properly folded, can be found in the files ‘List_of_three-tetrad_structures.csv’ and ‘List_of_two-tetrad_structures.csv’ for 3- and 2-tetrad G4s, respectively. Additionally, pictures showing all obtained structures and movies visualizing the folding simulation for exemplary G4s are attached.