A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides.

ABSTRACT: Cyclic peptides are a promising class of compounds for next-generation antibiotics as they may provide new ways of limiting antibiotic resistance development. Although their cyclic structure will introduce some rigidity, their conformational space is large and they usually have multiple chiral centers that give rise to a wide range of possible stereoisomers. Chiroptical spectroscopies such as vibrational circular dichroism (VCD) are used to assign stereochemistry and discriminate enantiomers of chiral molecules, often in combination with electronic structure methods. The reliable determination of the absolute configuration of cyclic peptides will require robust computational methods than can identify all significant conformers and their relative population and reliably assign their stereoc

SUBMITTER: Eikas KDR 

PROVIDER: S-EPMC9393892 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature