Molecular dynamics simulations of glyphosate in a DPPC lipid bilayer
- Frigini, Ezequiel Nazareno
- Lopez Cascales, Jose Javier
- Porasso, Rodolfo Daniel
DOIAbstract
Extensive molecular dynamics simulations have been performed to study the effect of glyphosate (in their neutral and charged forms, GLYP and GLYP 2− , respectively) on fully hydrated DiPalmitoylPhosphatidylCholine (DPPC) lipid bilayer. First, we calculated the free energy profile (using the Umbrella Sampling technique) for both states of charge of glyphosate. The minimum value for the free energy for GLYP is ∼−60 kJ mol −1 located at z = ±1.7 nm (from the lipid bilayer center), and there is almost no maximum at the center of the lipid bilayer. By contrast, the minimum for GLYP 2− is ∼−35 kJ mol −1 located at z = ± 1.4 nm (from the lipid bilayer center), and the maximum reaches ∼35 kJ mol −1 at the center of the lipid bilayer. Then, differen...
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