A chirality-based metrics for free-energy calculations in biomolecular systems

Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi, Michele Parrinello

Abstract: In this work, we exploit the chirality index introduced in (Pietropaolo et al., Proteins 2008, 70, 667) as an effective descriptor of the secondary structure of proteins to explore their complex free...