Structure and dynamics of model pore insertion into a membrane.

摘要: A cylindrical transmembrane molecule is constructed by linking hydrophobic sites selected from a coarse grain model. The resulting hollow tube assembly serves as representation of channel, pore, or carbon nanotube. interactions di-myristoyl-phosphatidyl-choline hydrated bilayer with both purely and hydrophilic caps are studied. rotates in the membrane becomes blocked lipid tails after few tens nanoseconds. capped stabilize it anchoring headgroup/water interfacial region each leaflet. remains free tails. spontaneously conducts water sites; free-energy profile this process calculated using three different methods compared to barrier for permeation through bilayer. Spontaneous insertion into an undisturbed also studied, which we reported briefly previous publication. submerges core carpetlike manner. laterally fuses closest leaflet, then, plunging interior, assume transbilayer orientation. Two lipids become trapped at end penetrates membrane. headgroups these associate lower cap assist crossing interior When rotation complete detach fuse leaflet lipids.