Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence.
Journal:
Physical chemistry chemical physics : PCCP
Published Date:
Aug 23, 2023
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.