Valentin Paul Nicu

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 higher conformer resolution.

Abstract Chirality is a geometrical property described by continuous mathematical functions1,2,3,4,5. However, in chemical disciplines, chirality is often treated as a binary left or right characteristic of molecules rather than a continuity of chiral shapes. Although they are theoretically possible, a family of stable chemical structures with similar shapes and progressively tuneable chirality is yet unknown.