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Membrane Remodeling from N-BAR Domain Interactions: Insights from Multi-Scale Simulation

Gary S. Ayton ^* , Philip D. Blood ^*  and Gregory A. Voth ^* 

^* Center for Biophysical Modeling and Simulation, Department of Bioengineering, and Department of Chemistry, University of Utah, Salt Lake City, Utah

Correspondence: Address reprint requests to Gregory A. Voth, Tel.: 801-581-7272; Fax: 801-581-4353; E-mail: voth{at}chem.utah.edu.

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.

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