A chirality-based metrics for free-energy calculations in biomolecular systems.
Pietropaolo A, Branduardi D, Bonomi M, Parrinello M.
Pietropaolo A, et al.
J Comput Chem. 2011 Sep;32(12):2627-37. doi: 10.1002/jcc.21842. Epub 2011 Jun 8.
J Comput Chem. 2011.
PMID: 21656787
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 …
In this work, we exploit the chirality index introduced in (Pietropaolo et al., Proteins 2008, 70, 667) as an effective descriptor of …