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Klgn
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Untersuchte Arbeit:
Seite: 76, Zeilen: 1 ff.
Quelle: Anézo 2003
Seite(n): 165, Zeilen: 2-11, 21ff
The density distribution profiles along the bilayer normal of the both solute types at the start and during the simulation can be compared in Figure 3.6. The DPPC and water density profiles are also plotted as reference. From these profiles, it can be observed that the density distribution of dimethylarsinic acid exhibits two maxima – one located in the water phase and the other one at the interface. The density distribution of trimethylbismuthane exhibits only one maximum at the DPPC/water interface. Due to its hydrophobicity, the penetration of trimethylbismuthane into the hydrocarbon region of the bilayer is deeper than that of the water.

Both density distribution profiles are plotted again in Figure 3.7 for a better comparison. Qualitatively, the probability to find dimethylarsinic acid in the water layer is greater that that to find trimethylbismuthane. The obtained distribution profiles are not completely symmetric with respect to the bilayer center, despite the relative long simulation time of 35 ns. Investigation of solute distribution in the membrane requires intensive statistical sampling, which involves simulation times beyond the reach of equilibrium MD.

5.5.1.2 Solute distribution

The density distribution profiles along the bilayer normal of the three solute types at the start and during the simulation can be compared in Figure 5.14. The DPPC and water density profiles are also plotted as reference. From these profiles, it can be observed that the density distribution of methylglucose and mannitol exhibits two maxima: one is located in the water phase (region 1), the other one at the interface, at the limit between regions 2 and 3. The density distribution of salicylic acid exhibits only one maximum, also located at the limit between regions 2 and 3. Methylglucose and mannitol penetrate into the membrane as long as water is present. Due to its partial hydrophobicity, the penetration of salicylic acid into the hydrocarbon region of the bilayer is somewhat deeper than that of water.

The solute density distribution profiles are plotted again in Figure 5.15 and compared to those of the choline, phosphate, and carboxyl moieties of the DPPC headgroups. [...]

Figure 5.17 is a close-up shot of the solute density distribution profiles which allows for a better comparison of the three profiles. Qualitatively, the probability to find methylglucose in the water layer is greater than that to find mannitol and mannitol seems to interact stronger than methylglucose with the DPPC headgroups in the interfacial region. It can be also noticed from Figure 5.17 that the obtained distribution profiles are not completely sym­metric with respect to the bilayer center, despite the relative long simulation time (30 ns). A thorough investigation of solute distribution in the membrane requires intensive statistical sampling, which involves simulation times beyond the reach of equilibrium MD.

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