Issue 33, 2023

Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence

Abstract

Cyclic peptides are privileged structures in medicinal chemistry; however, their solution-state structure characterization is difficult. Vibrational circular dichroism (VCD) spectroscopy is a powerful alternative to NMR, but requires challenging calculations. We present a VCD approach guided by a genetic algorithm, which is simple, more effective, and has a higher conformer resolution.

Graphical abstract: Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence

Supplementary files

Article information

Article type
Paper
Submitted
30 Apr 2023
Accepted
24 Jul 2023
First published
24 Jul 2023

Phys. Chem. Chem. Phys., 2023,25, 22111-22116

Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence

J. M. Batista and V. P. Nicu, Phys. Chem. Chem. Phys., 2023, 25, 22111 DOI: 10.1039/D3CP01986A

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