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Rotamer Libraries for the High-Resolution Design of β-Amino Acid Foldamers.
- Source :
-
Structure . Nov2017, Vol. 25 Issue 11, p1771-1780.e3. 1p. - Publication Year :
- 2017
-
Abstract
- Summary 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 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 β 3 -amino acids. [ABSTRACT FROM AUTHOR]
- Subjects :
- *CONFORMATIONAL isomers
*AMINO acids
*PEPTIDOMIMETICS
*POLYAMIDES
*MOLECULAR models
Subjects
Details
- Language :
- English
- ISSN :
- 09692126
- Volume :
- 25
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Structure
- Publication Type :
- Academic Journal
- Accession number :
- 126042067
- Full Text :
- https://doi.org/10.1016/j.str.2017.09.005