For the minimization, 256 initial KDG conformers were generated and an RMSD threshold of 0.05 nm was used. The dihedral angle around the central dihedral shown in Figure was analyzed. Dihedrals between -2.1 rad and 2.1 rad were categorized as the gauche conformer, while all other dihedrals were classified as the trans conformer. Next, the total populations of these two states were evaluated by weighting each state according to its predicted free energy.