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Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence†
João M. Batista, Jr.,Valentin Paul Nicu
Physical Chemistry Chemical Physics Pub Date : 07/24/2023 00:00:00 , 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.

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