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Klgn
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Untersuchte Arbeit:
Seite: 72, Zeilen: 1-9
Quelle: Anézo 2003
Seite(n): 159, Zeilen: 4 ff.
In order to follow the trajectory of the solute molecules over the simulation from their initial position, the perpendicular motions of the solute center of masses (z-coordinate) have been monitored as a function of time and are depicted in Figures 3.4 and 3.5. On the Figures “hydrocarbon part”, “interface” and “water layer” refer to the initial environment of the molecules. The four molecules dimethylarsinic acid initially located in the hydrocarbon part of the membrane essentially sample the interface. The dimethylarsinic acid molecules initially located in the water layer or at the interface are principally found in the water phase during the simulation. Some of them, however, occasionally migrate to the interfacial region. In order to follow the trajectory of the solute molecules over the course of the simulation from their initial position, the perpendicular motions of the solute COM (z-coordinate) have been monitored as a function of time and are depicted in Figures 5.10, 5.11, and 5.12. The four methylglucose molecules initially located in the hydrocarbon part of the membrane essentially sample the interfacial region (region 2 and limit between regions 2 and 3). One of the four molecules reaches the water phase after about 15 ns MD. The methylglucose molecules initially located in the water layer or at the interface are principally found in the water phase (region 1) during the simulation. Some of them, however, occasionally migrate to the interfacial region (region 2).
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