RT Journal Article
SR Electronic
T1 Rotamer libraries for the high-resolution design of β-amino acid foldamers
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 086389
DO 10.1101/086389
A1 Andrew M. Watkins
A1 Timothy W. Craven
A1 P. Douglas Renfrew
A1 Paramjit S. Arora
A1 Richard Bonneau
YR 2016
UL http://biorxiv.org/content/early/2016/11/08/086389.abstract
AB 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 nonnatural 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 β3-amino acids.