Molecular dynamics simulation of a dye molecule in the interior of a bilayer: 1,6-diphenyl-1,3,5-hexatriene in dipalmitoylphosphatidylcholine.

摘要: Abstract A Molecular dynamics simulation was carried out for a dipalmitoylphosphatidylcholine (DPPC) membrane in its liquid crystalline state containing different concentrations of the dye molecule 1,6-diphenyl-1,3,5-hexatriene (DPH). From numerical analysis trajectories, we obtained information concerning structural changes due to presence probe and some hydrodynamic itself. The properties regarding molecules that have been reported this article are: rotational translational diffusion coefficient relaxation times. analysis, estimated range values 0.6–0.9 cP micro-viscosity midmembrane. These simulations also afforded us as consequence fluorescent dyes at concentrations. Thus, disorder inside membrane, surface area per lipid thickness were investigated.