Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations

2021 ◽  
Author(s):  
Alechania Misturini ◽  
Germano Heinzelmann ◽  
Renato L. T. Parreira ◽  
Eduardo F. Molina ◽  
Giovanni F. Caramori
Keyword(s):  
Ethylene Oxide ◽  
Force Field ◽  
Md Simulations ◽  
High Solubility ◽  
Conventional Agriculture ◽  
Solubility In Water ◽  
Force Field Parameterization ◽  
Intensive Use ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

The intensive use of glyphosate in conventional agriculture and its high solubility in water have led to contamination of aqueous systems worldwide.

Parameterization and atomistic simulations of biomimetic membranes

2018 ◽  
Vol 209 ◽  
pp. 161-178 ◽  
Author(s):  
Daniel Ryan Barden ◽  
Harish Vashisth
Keyword(s):  
Block Copolymers ◽  
Ethylene Oxide ◽  
Force Field ◽  
Md Simulations ◽  
Atomistic Simulations ◽  
Biomimetic Membranes ◽  
Explicit Solvent ◽  
Poly Ethylene Oxide ◽  
Charmm Force Field ◽  
Poly Ethylene

We have developed CHARMM force-field compatible parameters and conducted all-atom explicit-solvent MD simulations of biomimetic membranes composed of block copolymers of poly(butadiene), poly(isoprene), and poly(ethylene oxide).

MD Simulations and Experimental Study of Structure, Dynamics, and Thermodynamics of Poly(ethylene oxide) and Its Oligomers

2003 ◽  
Vol 107 (28) ◽  
pp. 6813-6823 ◽  
Author(s):  
Oleg Borodin ◽  
Richard Douglas ◽  
Grant D. Smith ◽  
Frans Trouw ◽  
Sergio Petrucci
Keyword(s):  
Experimental Study ◽  
Ethylene Oxide ◽  
Md Simulations ◽  
Structure Dynamics ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene
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