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Typus
Verschleierung
Bearbeiter
SleepyHollow02
Gesichtet
Yes.png
Untersuchte Arbeit:
Seite: 32, Zeilen: 1 ff. (entire page)
Quelle: Anézo 2003
Seite(n): 51 f., Zeilen: 51: 19 ff.; 52: 1 ff.
The aim of this thesis was to investigate the permeation of small organometallic molecules through a phospholipid membrane at a molecular level, using the molecular dynamics simulation technique. This technique is of particular relevance for such a study since all properties of interest can be computed with full atomic detail. As a first step, a realistic model of a phospholipid membrane was obtained. As a second step, interactions of different organometallic molecules with the phospholipid membrane had to be thoroughly followed to gain insight both into the solute partitioning into the membrane and into the permeation process across the membrane. However, as permeation processes are too slow on the time scale accessible to the molecular dynamics technique, innovative methods had to be introduced. The aim of this thesis was to investigate the permeation of small drug-like molecules through a phospholipid membrane at a molecular level using the molecular dynamics simulation technique. This technique is of particular relevance for such a study since all properties of interest can be computed with full atomic detail. As a first step, a realistic model for a phospholipid membrane had to be developed and validated by comparison with available experimental data. The simulation of lipid bilayers is not a straightforward procedure and

[page 52:]

requires a systematic search of the optimal simulation conditions. As a second step, interactions of different solute molecules with the phospholipid membrane had to be thoroughly followed to gain insight both into the solute partitioning into the membrane and into the permeation process across the membrane. However, as permeation processes are too slow on the time scale accessible to the molecular dynamics technique, innovative methods had to be introduced.

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