716 Diffusion of Anti-cancer Drug near Lipid Bilayer Surface : Molecular Dynamics Simulation
Details
The diffusion process of a 5-fuluorouracil (5FU) in the water layer confined by two leaflets of lipid monolayer is elucidated by molecular dynamics simulation. The calculated diffusion constant of 5FU is 1.1×10^<-5>cm^2/s in bulk water with SPC/E water model at 25℃. This is in rather good agreement with that obtained in a recent NMR experiment (1.0×10^<-5>cm^2/s). It is found that the diffusion constant of 5FU in the confined water layer decreases as it moves from the center of the water layer toward the lipid monolayer surface. This decrease may be caused by the effect of the charges of the hydrophilic head groups of the lipid molecules.
