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Coarse-grained MD simulations of membrane protein-bilayer self-assembly

Scott, Kathryn A., Bond, Peter J., Ivetac, Anthony, Chetwynd, Alan P., Khalid, Syma and Sansom, Mark S.P. (2008) Coarse-grained MD simulations of membrane protein-bilayer self-assembly Structure, 16, (4), pp. 621-630. (doi:10.1016/j.str.2008.01.014).

Record type: Article


Complete determination of a membrane protein structure requires knowledge of the protein position within the lipid bilayer. As the number of determined structures of membrane proteins increases so does the need for computational methods which predict their position in the lipid bilayer. Here we present a coarse-grained molecular dynamics approach to lipid bilayer self-assembly around membrane proteins. We demonstrate that this method can be used to predict accurately the protein position in the bilayer for membrane proteins with a range of different sizes and architectures.

PDF papers_Syma Khalid_coarse grained cover + green paper.pdf - Accepted Manuscript
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Published date: 8 April 2008
Keywords: proteins
Organisations: Chemistry, Fluid Dynamics & Acoustics Group


Local EPrints ID: 149539
ISSN: 0969-2126
PURE UUID: 60a8ffd6-762a-4efc-9eba-afa808d67366

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Date deposited: 30 Apr 2010 13:43
Last modified: 18 Jul 2017 19:26

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Author: Kathryn A. Scott
Author: Peter J. Bond
Author: Anthony Ivetac
Author: Alan P. Chetwynd
Author: Syma Khalid
Author: Mark S.P. Sansom

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