| Abstract
| - Understanding the lipid phase transition of lipid bilayers is of great interest from biophysical, physicochemical,and technological points of view. With the aim of elucidating the structural changes that take place in a DPPCphospholipid bilayer induced by an external isotropic surface pressure, five computer simulations were carried outin a range from 0.1 to 40 mN/m. Molecular dynamics simulations provided insight into the structural changes thattook place in the lipid structure. It was seen that low pressures ranging from 0.1 to 1 mN/m had hardly any effecton the structure, electrical properties, or hydration of the lipid bilayer. However, for pressures above 40 mN/m, therewas a sharp change in the lipid−lipid interactions, hydrocarbon lipid fluidity, and electrostatic potential, correspondingto the mesomorphic transition from a liquid crystalline state (Lα) to its gel state (P‘β). The head lipid orientationremained almost unaltered, parallel to the lipid layer, as the surface pressure was increased, although a noticeablechange in its angular distribution function was evident with the phase transition.
|
