Stapled peptide design principles and roles of computation

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Computational techniques have an increasingly important role in the design of stapled peptides to target protein–protein interactions.

Stapling is a key technique for stabilising peptides in an a-helical structure.

The resultant stapled peptides are then able to compete efficiently for
binding to protein targets involved in protein–protein interactions that
are mediated by a-helices. Certain general design principles to optimise
their binding and biological activity have emerged in recent years. This is
accompanied by an increasing use of computational methods in stapled
peptide design. In this article, we detail these design principles and review
the contributions that computation has made to the field. We also
highlight several pressing questions regarding the mechanism of action of
stapled peptides, which could potentially be resolved by computational

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