Coarse-grained MD simulations of membrane protein-bilayer self-assembly.
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.
Scott
Kathryn A
KA
Structural Bioinformatics and Computational Biochemistry Unit, Department of Biochemistry, University of Oxford, Oxford OX1 3QU, United Kingdom.
Bond
Peter J
PJ
Ivetac
Anthony
A
Chetwynd
Alan P
AP
Khalid
Syma
S
Sansom
Mark S P
MS
D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry; D000596:Amino Acids / Q000737:chemistry; D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry*; D008565:Membrane Proteins / Q000737:chemistry*; D008958:Models, Molecular
D000596:Amino Acids; D008051:Lipid Bilayers; D008565:Membrane Proteins; D015060:1,2-Dipalmitoylphosphatidylcholine