Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence
| dc.contributor.author | Batsita Junior, João Marcos [UNIFESP] | |
| dc.contributor.author | Nicu, Valentin Paul | |
| dc.contributor.authorLattes | http://lattes.cnpq.br/4209224090500050 | pt_BR |
| dc.date.accessioned | 2024-02-15T16:58:44Z | |
| dc.date.available | 2024-02-15T16:58:44Z | |
| dc.date.issued | 2023-07-24 | |
| dc.description.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. | pt_BR |
| dc.description.sponsorship | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | pt_BR |
| dc.description.sponsorshipID | 2019/22319-5 | pt_BR |
| dc.description.sponsorshipID | 431978/2018-2 | pt_BR |
| dc.identifier.doi | https://doi.org/10.1039/D3CP01986A | pt_BR |
| dc.identifier.uri | https://repositorio.unifesp.br/handle/11600/70716 | |
| dc.language | eng | pt_BR |
| dc.publisher | RSC | pt_BR |
| dc.relation.ispartof | Physical Chemistry Chemical Physics | pt_BR |
| dc.rights | info:eu-repo/semantics/restrictedAccess | pt_BR |
| dc.subject | Conformational analysis | pt_BR |
| dc.subject | VCD | pt_BR |
| dc.subject | DFT | pt_BR |
| dc.subject | Genetic algorithm | pt_BR |
| dc.title | Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence | pt_BR |
| dc.type | info:eu-repo/semantics/article | pt_BR |
| unifesp.campus | Instituto de Ciência e Tecnologia (ICT) | pt_BR |
| unifesp.departamento | Não se aplica | pt_BR |
| unifesp.graduacao | Não se aplica | pt_BR |
| unifesp.graduateProgram | Não se aplica | pt_BR |
| unifesp.knowledgeArea | Outra | pt_BR |