Molecular Simulation Approaches to Membrane Proteins

Molecular simulations are an invaluable tool for understanding membrane proteins. Improvements to both hardware and simulation methods have allowed access to physiologically relevant timescales and have permitted the simulation of large multimeric complexes. This, coupled to the recent expansion in...

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Bibliographic Details
Published in:Structure (London) 2011-11, Vol.19 (11), p.1562-1572
Main Authors: Stansfeld, Phillip J., Sansom, Mark S.P.
Format: Article
Language:English
Subjects:
Amino Acid Sequence
Animals
Humans
Membrane Lipids - chemistry
Membrane Proteins - chemistry
Membrane Proteins - physiology
Molecular Dynamics Simulation
Molecular Sequence Data
Multiprotein Complexes - chemistry
Protein Binding
Thermodynamics
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Summary:Molecular simulations are an invaluable tool for understanding membrane proteins. Improvements to both hardware and simulation methods have allowed access to physiologically relevant timescales and have permitted the simulation of large multimeric complexes. This, coupled to the recent expansion in membrane protein structures, provides a means to elucidate the relationship between protein structure and function. In this review, we discuss the progress in using simulations to understand the complex processes that occur at the boundary of a cell, ranging from the transport of solutes and the interactions of ligands with ion channels to the conformational rearrangements required for gating of channels and the signaling by membrane-associated complexes.
ISSN:0969-2126
1878-4186
DOI:10.1016/j.str.2011.10.002