Characterization of Lipid–Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation

The cellular membrane constitutes one of the most fundamental compartments of a living cell, where key processes such as selective transport of material and exchange of information between the cell and its environment are mediated by proteins that are closely associated with the membrane. The hetero...

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Bibliographic Details
Published in:Chemical reviews 2019-05, Vol.119 (9), p.6086-6161
Main Authors: Muller, Melanie P, Jiang, Tao, Sun, Chang, Lihan, Muyun, Pant, Shashank, Mahinthichaichan, Paween, Trifan, Anda, Tajkhorshid, Emad
Format: Article
Language:English
Subjects:
Biological membranes
Cell membranes
Heterogeneity
Lipids
Membranes
Molecular dynamics
Molecular structure
Proteins
Simulation
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Summary:The cellular membrane constitutes one of the most fundamental compartments of a living cell, where key processes such as selective transport of material and exchange of information between the cell and its environment are mediated by proteins that are closely associated with the membrane. The heterogeneity of lipid composition of biological membranes and the effect of lipid molecules on the structure, dynamics, and function of membrane proteins are now widely recognized. Characterization of these functionally important lipid–protein interactions with experimental techniques is however still prohibitively challenging. Molecular dynamics (MD) simulations offer a powerful complementary approach with sufficient temporal and spatial resolutions to gain atomic-level structural information and energetics on lipid–protein interactions. In this review, we aim to provide a broad survey of MD simulations focusing on exploring lipid–protein interactions and characterizing lipid-modulated protein structure and dynamics that have been successful in providing novel insight into the mechanism of membrane protein function.
ISSN:0009-2665
1520-6890
DOI:10.1021/acs.chemrev.8b00608