2023
DOI: 10.3390/ijms241310926
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Molecular Dynamics Study of the Effect of Charge and Glycosyl on Superoxide Anion Distribution near Lipid Membrane

Abstract: To examine the effects of membrane charge, the electrolyte species and glycosyl on the distribution of negatively charged radical of superoxide anion (·O2−) around the cell membrane, different phospholipid bilayer systems containing ·O2− radicals, different electrolytes and phospholipid bilayers were constructed through Charmm-GUI and Amber16. These systems were equilibrated with molecular dynamics by using Gromacs 5.0.2 to analyze the statistical behaviors of ·O2− near the lipid membrane under different condi… Show more

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“…The GROMACS 2023 package was employed for all simulations and analyses [40,41]. In this investigation, we utilize MD simulations to explore the electroporation process and its concurrent impact with nitration.…”
Section: Methodsmentioning
confidence: 99%
“…The GROMACS 2023 package was employed for all simulations and analyses [40,41]. In this investigation, we utilize MD simulations to explore the electroporation process and its concurrent impact with nitration.…”
Section: Methodsmentioning
confidence: 99%