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

Phys Chem Chem Phys. 2023 Aug 23;25(33):22111-22116. doi: 10.1039/d3cp01986a.

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.

MeSH terms

  • Artificial Intelligence*
  • Circular Dichroism*
  • Peptides, Cyclic / chemistry

Substances

  • Peptides, Cyclic