Peptide therapeutics lay in unique space compared to small molecules or biologics. Rational design of peptides often benefit from similar tools as either of these modalities, but may require specialized ones. Here we feature design tools focusing on two major peptide modifications to improve affinity: amino acid mutations and crosslinking. We highlight how a workflow approach combined with enumeration can yield beneficial modifications. First we show how crosslinks can be enumerated and analyzed via conformational analysis to improve conformational stability. Next we highlight how a combined workflow of WaterMap, MMGBSA-based residue-scanning, and protein FEP+ can identify optimal single point mutations.

<i>in silico</i> Methods for improving peptide affinity through conformational stabilization and rational mutation

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in silico Methods for improving peptide affinity through conformational stabilization and rational mutation