Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence
Data
2023-07-24
Autores
Batsita Junior, João Marcos 
Tipo
Artigo
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ISSN da Revista
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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 HIGHER CONFORMER RESOLUTION.