Conformation and dynamics of polypeptide chains derived from the „first principles“ of quantum mechanics

The properties of peptides and proteins (polypeptide chains) are fundamentally important in biochemistry as well as many other aspects of chemistry. The foundation of any quantitative predictions for such properties by computational means is a reliable determination of the structure and dynamics of specific chains. The present article demonstrates the reach and accuracy of current numerical methods for this problem that are based only on the "first principles" of quantum mechanics.