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Journal Article

Cholesterol flip-flop in heterogeneous membranes.

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Gu,  R. X.
Research Group of Computational Biomolecular Dynamics, MPI for biophysical chemistry, Max Planck Society;

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Fulltext (public)

3038856.pdf
(Publisher version), 3MB

Supplementary Material (public)

3038856_Suppl_1.pdf
(Supplementary material), 473KB

3038856_Suppl_2.xlsx
(Supplementary material), 28KB

Citation

Gu, R. X., Baoukina, S., & Tieleman, D. P. (2019). Cholesterol flip-flop in heterogeneous membranes. Journal of Chemical Theory and Computation, 15(3), 2064-2070. doi:10.1021/acs.jctc.8b00933.


Cite as: http://hdl.handle.net/21.11116/0000-0003-47E5-B
Abstract
Cholesterol is the most abundant molecule in the plasma membrane of mammals. Its distribution across the two membrane leaflets is critical for understanding how cells work. Cholesterol trans-bilayer motion (flip-flop) is a key process influencing its distribution in membranes. Despite extensive investigations, the rate of cholesterol flip-flop and its dependence on the lateral heterogeneity of membranes remain uncertain. In this work, we used atomistic molecular dynamics simulations to sample spontaneous cholesterol flip-flop events in a DPPC:DOPC:cholesterol mixture with heterogeneous lateral distribution of lipids. In addition to an overall flip-flop rate at the time scale of sub-milliseconds, we identified a significant impact of local environment on flip-flop rate. We discuss the atomistic details of the flip-flop events observed in our simulations.