Parameters for glyphosate in OPLS-AA force field
| Autor: | Lourival Rodrigues de Sousa Neto, Renan Faria Guerra, Guedmiller S. Oliveira, Moacir Fernandes Ferreira Junior, Roberto Ribeiro Faria, Eduardo de Faria Franca |
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| Rok vydání: | 2018 |
| Předmět: |
Aqueous solution
010304 chemical physics OPLS General Chemical Engineering 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Force field (chemistry) Molecular dynamics chemistry.chemical_compound chemistry Chemical physics Modeling and Simulation Glyphosate 0103 physical sciences General Materials Science 0210 nano-technology Information Systems |
| Zdroj: | Molecular Simulation. 45:80-85 |
| ISSN: | 1029-0435 0892-7022 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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