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

Published in: Physical chemistry chemical physics : PCCP (2023)

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.

Keyphrases

artificial intelligence
machine learning
deep learning
high resolution
solid state
density functional theory
big data
molecular dynamics simulations
single molecule
magnetic resonance
amino acid
molecular dynamics
genome wide
copy number
drug discovery
gene expression
monte carlo
energy transfer