|Title||Membrane Remodeling from N-BAR Domain Interactions: Insights from Multi-Scale Simulation|
|Publication Type||Journal Article|
|Year of Publication||2007|
|Authors||Ayton, GS, Blood, PD, Voth, GA|
|Keywords||Binding Sites Computer Simulation Lipid Bilayers/*chemistry Liposomes/*chemistry *Membrane Fluidity *Models, Chemical *Models, Molecular Molecular Conformation Nerve Tissue Proteins/*chemistry/*ultrastructure Protein Binding Protein Structure, Tertiary|
Liposome remodeling processes (e.g., vesiculation and tubulation) due to N-BAR domain interactions with the lipid bilayer are explored with a multi-scale simulation approach. Results from atomistic-level molecular dynamics simulations of membrane binding to the concave face of N-BAR domains are used along with discretized mesoscopic field-theoretic simulations to examine how the spontaneous curvature fields generated by N-BAR domains result in membrane remodeling. It is found that tubulation can be generated by anisotropic N-BAR spontaneous curvature fields, whereas vesiculation is only observed with isotropic N-BAR spontaneous curvature fields at high density. The results of the multi-scale simulations provide insight into recent experimental observations.