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

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-energy landscape. We use the chirality index as an alternative metrics in the path collective variables (PCVs) framework and we show in the prototypical case… (More)
DOI: 10.1002/jcc.21842

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