Application of an alchemical free energy method for the prediction of thermostable DuraPETase variants
Sebastian Schreiber,
David Gercke,
Florian Lenz
et al.
Abstract:Non-equilibrium (NEQ) alchemical free energy calculations are an emerging tool for accurately predicting changes in protein folding free energy resulting from amino acid mutations. In this study, this method in combination with the Rosetta ddg monomer tool was applied to predict more thermostable variants of the polyethylene terephthalate (PET) degrading enzyme DuraPETase. The Rosetta ddg monomer tool efficiently enriched promising mutations prior to more accurate prediction by NEQ alchemical free energy calcu… Show more
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