Melanie P. Muller, Tao Jiang, Chang Sun, Muyun Lihan, Shashank Pant, Paween
Mahinthichaichan, Anda Trifan, and Emad Tajkhorshid.
Characterization of lipid-protein interactions and lipid-mediated
modulation of membrane protein function through molecular simulations.
Chemical Reviews, 119:6086-6161, 2019.
(PMC: PMC6506392)
MULL2019-ET
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.
