Abstract:Quercetin is a flavonoid present in the human diet with multiple health benefits. Quercetin solutions are inhomogeneous even at very low concentrations due to quercetin's tendency to aggregate. We simulate, using molecular dynamics, three systems of quercetin solutions: infinite dilution, 0.22 M, and 0.46 M. The systems at the two highest concentrations represent regions of the quercetin aggregates, in which the concentration of this molecule is unusually high. We study the behavior of this molecule, its aggre… Show more
“…Quercetin is a widely consumed flavonoid and is abundant in the human diet. Mario Campo and Griselda Corral have studied with the help of molecular dynamics simulation quercetin solutions at three different concentrations [27]. The authors have identified the hydrophobic and hydrophilic regions of the quercetin molecule and have observed its effect on the water structure.…”
“…Quercetin is a widely consumed flavonoid and is abundant in the human diet. Mario Campo and Griselda Corral have studied with the help of molecular dynamics simulation quercetin solutions at three different concentrations [27]. The authors have identified the hydrophobic and hydrophilic regions of the quercetin molecule and have observed its effect on the water structure.…”
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