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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Parameters for glyphosate in OPLS-AA force field

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Author(s):
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]
Total Authors: 6
Affiliation:
[1] Univ Fed Uberlandia, Inst Chem, Uberlandia, MG - Brazil
Total Affiliations: 1
Document type: Journal article
Source: MOLECULAR SIMULATION; v. 45, n. 1, p. 80-85, JAN 2 2019.
Web of Science Citations: 0
Abstract

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)

FAPESP's process: 14/26369-3 - Electrostatic potential of biomolecules immobilized on nanosurfaces
Grantee:Gued Souza
Support type: Scholarships abroad - Research Internship - Post-doctor
FAPESP's process: 13/09746-5 - DEVELOPMENT OF NANOBISENSORS USING ADVANCED COMPUTATIONAL TECHNIQUES
Grantee:Gued Souza
Support type: Scholarships in Brazil - Post-Doctorate