Predicting single mutation effects on binding affinity at protein-protein interfaces based on MMPBSA calculations

Accurate prediction of mutation-induced changes in protein-protein affinity remains a central challenge in computational biophysics and protein engineering. Here we present a physics-based scoring method for predicting the effects of single amino acid substitutions on protein-protein and protein-peptide binding affinity. The method is based on MMPBSA energy calculations and implemented in a…

biorxiv.org ·1d ago

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