Transmembrane penetration mechanism of cyclic pollutants inspected by molecular dynamics and metadynamics: the case of morpholine, phenol, 1,4-dioxane and oxane

Abstract

The presence of industrially produced chemicals in water is often not monitored while their passive transport and accumulation can cause serious damage in living cells. Molecular dynamics simulations make an...

Elucidating the Sorption Mechanisms of Environmental Pollutants Using Molecular Simulation

“…The least thermodynamically favorable regions for phenol are the bulk water phase and the central region of the membrane, which provides the density profile of these compounds (c). 89 The free energy during the adsorbate transferring from bulk to adsorbent surface can be calculated by eq 2, as follows: 58…”

“…In WT-MD simulations, oxane, phenol, 1,4-dioxane, and morpholine were utilized to derive free energy to evaluate the penetration of pollutants and water into the bilayer (Figure c). To see if additional substances might affect the dissolution of molecules, the WT-MD simulations were conducted for penetrating water molecules and compounds into the membranes . They discovered that oxane in the bilayer center has the most favorable thermodynamic position, resulting in a 3 [kJ per mole] reduced free-energy barrier for water molecules and 5-times more water molecules in the bilayer center.…”

“…Phenol and oxane, on the other hand, behave differently. The least thermodynamically favorable regions for phenol are the bulk water phase and the central region of the membrane, which provides the density profile of these compounds (c) . Reprinted and reproduced with permission from ref .…”

“…Borbala Roźsa et al investigated the structural and energetic aspects of passive membrane transfer in four different compounds to use molecular dynamics simulations to assess cell interactions and the level of toxic effects in such cyclic substances (Figure 5a and 5b). 89 In WT-MD simulations, oxane, phenol, 1,4-dioxane, and morpholine were utilized to derive free energy to evaluate the penetration of pollutants and water into the bilayer (Figure 5c). To see if additional substances might affect the dissolution of molecules, the WT-MD simulations were conducted for penetrating water molecules and compounds into the membranes.…”

“…To see if additional substances might affect the dissolution of molecules, the WT-MD simulations were conducted for penetrating water molecules and compounds into the membranes. 89 They discovered that oxane in the bilayer center has the most favorable thermodynamic position, resulting in a 3 [kJ per mole] reduced free-energy barrier for water molecules and 5-times more water molecules in the bilayer center. These compounds are more soluble in water and mobile because of heteroatoms, resulting in long-term and easily distributed contamination and an increased danger of contaminated drinking water.…”