Multiscale molecular dynamics simulations of membrane remodeling by Bin/Amphiphysin/Rvs family proteins

doi:10.1088/1674-1056/25/1/018707

Abstract Membrane curvature is no longer thought of as a passive property of the membrane; rather, it is considered as an active, regulated state that serves various purposes in the cell such as between cells and organelle definition. While transport is usually mediated by tiny membrane bubbles known as vesicles or membrane tubules, such communication requires complex interplay between the lipid bilayers and cytosolic proteins such as members of the Bin/Amphiphysin/Rvs (BAR) superfamily of proteins. With rapid developments in novel experimental techniques, membrane remodeling has become a rapidly emerging new field in recent years. Molecular dynamics (MD) simulations are important tools for obtaining atomistic information regarding the structural and dynamic aspects of biological systems and for understanding the physics-related aspects. The availability of more sophisticated experimental data poses challenges to the theoretical community for developing novel theoretical and computational techniques that can be used to better interpret the experimental results to obtain further functional insights. In this review, we summarize the general mechanisms underlying membrane remodeling controlled or mediated by proteins. While studies combining experiments and molecular dynamics simulations recall existing mechanistic models, concurrently, they extend the role of different BAR domain proteins during membrane remodeling processes. We review these recent findings, focusing on how multiscale molecular dynamics simulations aid in understanding the physical basis of BAR domain proteins, as a representative of membrane-remodeling proteins.

Keywords: membrane curvature membrane remodeling protein molecular dynamics coarse-graining

Received: 18 May 2015
Revised: 26 August 2015
Accepted manuscript online:

PACS:	87.15.ap	(Molecular dynamics simulation)
	87.15.H-	(Dynamics of biomolecules)
	87.15.K-	(Molecular interactions; membrane-protein interactions)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 21403182) and the Research Grants Council of Hong Kong, China (Grant No. CityU 21300014).

Corresponding Authors: Jun Fan
E-mail: junfan@cityu.edu.hk

Cite this article:

Chun Chan(陈骏), Haohua Wen(文豪华), Lanyuan Lu(鲁兰原), Jun Fan(范俊) Multiscale molecular dynamics simulations of membrane remodeling by Bin/Amphiphysin/Rvs family proteins 2016 Chin. Phys. B 25 018707

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Multiscale molecular dynamics simulations of membrane remodeling by Bin/Amphiphysin/Rvs family proteins

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