Molecular dynamics simulations of membrane deformation induced by amphiphilic helices of Epsin, Sar1p, and Arf1

doi:10.1088/1674-1056/27/3/038703

Abstract

The N-terminal amphiphilic helices of proteins Epsin,Sar1p,and Arf1 play a critical role in initiating membrane deformation.The interactions of these amphiphilic helices with the lipid membranes are investigated in this study by combining the all-atom and coarse-grained simulations.In the all-atom simulations,the amphiphilic helices of Epsin and Sar1p are found to have a shallower insertion depth into the membrane than the amphiphilic helix of Arf1,but remarkably, the amphiphilic helices of Epsin and Sar1p induce higher asymmetry in the lipid packing between the two monolayers of the membrane.The insertion depth of amphiphilic helix into the membrane is determined not only by the overall hydrophobicity but also by the specific distributions of polar and non-polar residues along the helix.To directly compare their ability to deform the membrane,the coarse-grained simulations are performed to investigate the membrane deformation under the insertion of multiple helices.

Keywords: cell membrane amphiphilic helix membrane deformation molecular simulation

Received: 24 October 2017
Revised: 12 December 2017
Accepted manuscript online:

PACS:	87.15.kt	(Protein-membrane interactions)
	87.14.ef	(Peptides)
	87.14.ep	(Membrane proteins)
	87.15.ap	(Molecular dynamics simulation)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 91427302 and 11474155).

Corresponding Authors: Zhen-Lu Li
E-mail: zxl480@case.edu

Cite this article:

Zhen-Lu Li(李振鲁) Molecular dynamics simulations of membrane deformation induced by amphiphilic helices of Epsin, Sar1p, and Arf1 2018 Chin. Phys. B 27 038703

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Molecular dynamics simulations of membrane deformation induced by amphiphilic helices of Epsin, Sar1p, and Arf1

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