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Rotamer Libraries for the High-Resolution Design of ?-Amino Acid Foldamers.

ABSTRACT: ?-Amino acids offer attractive opportunities to develop biologically active peptidomimetics, either employed alone or in conjunction with natural ?-amino acids. Owing to their potential for unique conformational preferences that deviate considerably from ?-peptide geometries, ?-amino acids greatly expand the possible chemistries and physical properties available to polyamide foldamers. Complete in silico support for designing new molecules incorporating non-natural amino acids typically requires representing their side-chain conformations as sets of discrete rotamers for model refinement and sequence optimization. Such rotamer libraries are key components of several state-of-the-art design frameworks. Here we report the development, incorporation in to the Rosetta macromolecular modeling suite, and validation of rotamer libraries for ?3-amino acids.

SUBMITTER: Watkins AM

PROVIDER: S-EPMC5845441 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature

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Rotamer Libraries for the High-Resolution Design of β-Amino Acid Foldamers.

Watkins Andrew M AM Craven Timothy W TW Renfrew P Douglas PD Arora Paramjit S PS Bonneau Richard R

Structure (London, England : 1993) 20171012 11

β-Amino acids offer attractive opportunities to develop biologically active peptidomimetics, either employed alone or in conjunction with natural α-amino acids. Owing to their potential for unique conformational preferences that deviate considerably from α-peptide geometries, β-amino acids greatly expand the possible chemistries and physical properties available to polyamide foldamers. Complete in silico support for designing new molecules incorporating non-natural amino acids typically requires ...[more]

PMID: 29033287

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