Structural prediction of PNA double strands by ab initio calculations

摘要

Stable structures of the PNA double strands were predicted using MD simulations and ab initio calculations. The stabilities of the helices are in the following order, antiparallel (k1 ≈ 0 degrees) = mirror image form > parallel (k1 " 0, 180 for each strand) > antiparallel (k1 ≈ 180 degrees).