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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.

Original publication

DOI

10.1016/j.str.2011.10.002

Type

Journal article

Journal

Structure

Publication Date

09/11/2011

Volume

19

Pages

1562 - 1572

Keywords

Amino Acid Sequence, Animals, Humans, Membrane Lipids, Membrane Proteins, Molecular Dynamics Simulation, Molecular Sequence Data, Multiprotein Complexes, Protein Binding, Thermodynamics