Abstract

LOPEZ CASCALES, J.J.. A study by molecular dynamics simulation of the effect of the ionic strength on the properties of a model DPPC/DPPS asymmetric membrane. An. Asoc. Quím. Argent. [online]. 2006, vol.94, n.1-3, pp.157-168. ISSN 0365-0375.

In this work we focused our interest on the study of the effect of the ionic strength of the solution on the properties of the lipids that form an asymmetric membrane composed by DPPC and DPPS-. The Molecular Dynamics Simulation was the simulation technique chosen to carry out the study. The asymmetry in the lipid bilayer was generated by placing the charged lipids (DPPS-) in only one of the two leaflets of the membrane. In the opposite leaflet, the layer was composed only by neutral lipids (DPPC). The ionic strength of the aqueous solution was simulated at two different concentrations of NaCl, corresponding to 0.25 and 0.5 M. From the analysis of the simulated trajectories, information related to steady and dynamics properties of the system with atomic detail was obtained. Thus, the translational diffusion coefficient of the lipids, lipid head orientation, lipid hydration or the structure of the hydrocarbon zone of the membrane has been studied.