Collective Variable-Guided Engineering of the Free-Energy Surface of a Small Peptide.

Abstract excerpt

Engineering the free-energy surfaces (FES) of proteins and peptides is central to controlling conformational ensembles and their responses to perturbations. However, predicting how chemical modifications such as point mutations reshape the FES and shift conformational equilibria remains challenging, particularly in data-scarce settings. Building on the Collective Variables for Free-Energy Surface Tailoring...

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