DOI: 10.1063/1.1803537. Coarse-grained model for phospholipid/cholesterol bilayer

Coarse-grained model for phospholipid/cholesterol bilayer

10.1063/1.1803537

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We construct a coarse-grained (CG) model for dipalmitoylphosphatidylcholine (DPPC)/cholesterol bilayers and apply it to large-scale simulation studies of lipid membranes. Our CG model is a two-dimensional representation of the membrane, where the individual lipid and sterol molecules are described by pointlike particles. The effective intermolecular interactions used in the model are systematically derived from detailed atomic-scale molecular dynamics simulations using the Inverse Monte Carlo technique, which guarantees that the radial distribution properties of the CG model are consistent with those given by the corresponding atomistic system. We find that the coarse-grained model for the DPPC/cholesterol bilayer is substantially more efficient than atomistic models, providing a speedup of approximately eight orders of magnitude. The results are in favor of formation of cholesterol-rich and cholesterol-poor domains at intermediate cholesterol concentrations, in agreement with the experimental phase diagram of the system. We also explore the limits of the coarse-grained model, and discuss the general validity and applicability of the present approach.

Bibliography

Murtola, T., Falck, E., Patra, M., Karttunen, M., & Vattulainen, I. (2004). Coarse-grained model for phospholipid/cholesterol bilayer. The Journal of Chemical Physics, 121(18), 9156â9165.

Authors 5

Teemu Murtola (first)
Emma Falck (additional)
Michael Patra (additional)
Mikko Karttunen (additional)
Ilpo Vattulainen (additional)

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Dates

Type	When
Created	20 years, 10 months ago (Nov. 2, 2004, 11:05 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 7:11 p.m.)
Indexed	1 month, 1 week ago (July 28, 2025, 2:46 a.m.)
Issued	20 years, 9 months ago (Nov. 8, 2004)
Published	20 years, 9 months ago (Nov. 8, 2004)
Published Print	20 years, 9 months ago (Nov. 8, 2004)

Funders 0

None

BibTeX

@article{Murtola_2004, title={Coarse-grained model for phospholipid/cholesterol bilayer}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1803537}, DOI={10.1063/1.1803537}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Murtola, Teemu and Falck, Emma and Patra, Michael and Karttunen, Mikko and Vattulainen, Ilpo}, year={2004}, month=nov, pages={9156–9165} }

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