Parameters for glyphosate in OPLS-AA force field

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.

KEYWORDS:

• Glyphosate
• angle dihedral
• OPLS-AA
• molecular dynamics
• quantum mechanics

Acknowledgments

This work is a collaboration research project of members of the Rede Mineira de Química (RQ-MG) supported by FAPEMIG (Project: CEX—RED-00010-14) and FAPEMIG (CEX—APQ-02176-11).

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Lourival R. de Sousa Neto http://orcid.org/0000-0002-2997-4840

Guedmiller S. Oliveira http://orcid.org/0000-0001-7441-4263

Eduardo F. Franca http://orcid.org/0000-0001-5001-7503

Additional information

Funding

This study was financed in part by Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brasil (CAPES) – Finance Code 001 and São Paulo Research Foundation (FAPESP) (Fundação de Amparo à Pesquisa do Estado de São Paulo) [2013/09746-5; 2014/26369-3]; Fundação de Amparo à Pesquisa do Estado de Minas Gerais [grant number CEX—APQ-02176-11]; Rede Mineira de Química [grant number CEX—RED-00010-14].