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

Autor(es)

Batista, Joao M. ; Nicu, Valentin Paul

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 25, n. 33, p. 6-pg., 2023-07-24.

Resumo

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. (AU)

• Processo FAPESP: 19/22319-5 - Marcadores espectrais de dicroísmo circular vibracional: facilitando o assinalamento da configuração absoluta de produtos naturais
• Beneficiário: João Marcos Batista Junior
• Modalidade de apoio: Auxílio à Pesquisa - Regular