Abstract
ABSTRACTIn 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
