Parameters for glyphosate in OPLS-AA force field

Autor(es)

Faria, Roberto R. ^[1] ; de Sousa Neto, Lourival R. ^[1] ; Guerra, Renan F. ^[1] ; Ferreira Junior, Moacir F. ^[1] ; Oliveira, Guedmiller S. ^[1] ; Franca, Eduardo F. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Fed Uberlandia, Inst Chem, Uberlandia, MG - Brazil

• Tipo de documento: Artigo Científico
• Fonte: MOLECULAR SIMULATION; v. 45, n. 1, p. 80-85, JAN 2 2019.
• Citações Web of Science: 0

Resumo

In view of the widespread glyphosate herbicide (N-(phosphonomethyl) glycine) usage, the physical and chemical properties in aqueous solution have to be exploited to understand its role in environment. In this sense, molecular dynamics (MD) simulations can provide an atomistic detail in the description of such a system. Herein, partial atomic charges and dihedral angles were obtained quantum mechanically for glyphosate molecule. Parameters for MD simulation were implemented in the OPLS-AA force field to better understand the herbicide mechanism action. Results showed that atomic charges were consistent with the database of the force field. Additionally, potential energy curves for the dihedrals were consistent and could be used to run MD simulations. Therefore, the parameterisation reported for this molecule can be useful to explain studies involving its interaction with many enzymes and proteins such as 5-enolpyruvylshikimate 3-phosphate synthase enzyme (EPSP). Furthermore, considering these new data in OPLS-AA, numerous simulations can be proposed to unveil the effects of the glyphosate as an environment contaminant. (AU)

• Processo FAPESP: 14/26369-3 - Potencial eletrostático de biomoléculas imobilizadas em nanosuperfícies
• Beneficiário: Guedmiller Souza de Oliveira
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 13/09746-5 - Desenvolvimento de nanobiossensores utilizando técnicas computacionais avançadas
• Beneficiário: Guedmiller Souza de Oliveira
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado