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  Cholesterol flip-flop in heterogeneous membranes.

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0003-47E5-B Version Permalink: http://hdl.handle.net/21.11116/0000-0003-47EA-6
Genre: Journal Article

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 Creators:
Gu, R. X.1, Author              
Baoukina, S., Author
Tieleman, D. P., Author
Affiliations:
1Research Group of Computational Biomolecular Dynamics, MPI for biophysical chemistry, Max Planck Society, ou_578573              

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 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.

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Language(s): eng - English
 Dates: 2019-01-112019
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.8b00933
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Title: Journal of Chemical Theory and Computation
Source Genre: Journal
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Pages: - Volume / Issue: 15 (3) Sequence Number: - Start / End Page: 2064 - 2070 Identifier: -