Molecular dynamics simulation of pore growth in lipid bilayer membranes in the presence of edge-active agents

摘要

Using molecular dynamics simulations, we investigated the mechanism of entropy-driven pore formation in a phospholipid bilayer in the presence of a line tension lowering agent. Even in the absence of an external stress, our simulations show that it is possible to observe with atomistic detail and on nanosecond time scale the nucleation and growth of hydrophilic pores. We rationalize the nucleation process in terms of a simplified free energy model that includes the entropy of the pore shape. By estimating the line tensions within the lipid bilayers with and without edge-active agents, our simulations corroborate the pore growth model.