HLDA collective variables built from limited wild-type sampling predict mutation effects on Chignolin unfolding rates and correlate with transition kinetics.
Metadynamics with Discriminants: A Tool for Understanding Chem- istry.Journal of Chemical Theory and Computation 2018,14, 5040–5044, PMID: 30222350
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Guiding Peptide Kinetics via Collective-Variable Tuning of Free-Energy Barriers
HLDA collective variables built from limited wild-type sampling predict mutation effects on Chignolin unfolding rates and correlate with transition kinetics.