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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




Journal article



Publication Date





1562 - 1572


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