HLDA collective variables built from limited wild-type sampling predict mutation effects on Chignolin unfolding rates and correlate with transition kinetics.
Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis.Journal of Chemical The- 10 ory and Computation2019,15, 4507–4515, PMID: 31314521
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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.