Conformational, Dynamical. and Tensional Study of Tethered Bilayer Lipid Membranes in Coarse-Grained Molecular Simulations

摘要

Tethered bilayer lipid membranes (tBLMs) have attracted great interestnrecently due to their crucial roles in elucidating fundamental membrane characteristicsnand the implications in biochemical sensors and pharmaceutical drug carriers.nNevertheless, they have not yet been investigated computationally on the molecularnscale. Here, we study tBLMs consisting of DOPCs (1,2-dioleoyl-sn-glycero-3-nphosphocholine) as free lipids and pegylated DOPCs (on phosphate group) as tethersnin water by a variation of the MARTINI model. By varying grafting densities and tethernlengths, distinct conformational changes from planar to undulated bilayers are observed.nLateral diffusivities and lateral pressure profiles show that the dynamical and tensionalnstates are specific to the system configurations. These results suggest that thenconformations, fluidity, and elasticity of the tBLMs can be tuned and manipulated tonconform to various requirements in theoretical investigations and technologicalnapplications.