The DOI matches its Crossref record; 54 of the 54 references it cites were found in a registry or an index.
Molecular View of Cholesterol Flip-Flop and Chemical Potential in Different Membrane Environments
Open accessAbstract
The relative stability of cholesterol in cellular membranes and the thermodynamics of fluctuations from equilibrium have important consequences for sterol trafficking and lateral domain formation. We used molecular dynamics computer simulations to investigate the partitioning of cholesterol in a systematic set of lipid bilayers. In addition to atomistic simulations, we undertook a large set of coarse grained simulations, which allowed longer time and length scales to be sampled. Our results agree with recent experiments (Steck, T. L.; et al. Biophys. J. 2002, 83, 2118-2125) that the rate of cholesterol flip-flop can be fast on physiological time scales, while extending our understanding of this process to a range of lipids. We predicted that the rate of flip-flop is strongly dependent on the composition of the bilayer. In polyunsaturated bilayers, cholesterol undergoes flip-flop on a submicrosecond time scale, while flip-flop occurs in the second range in saturated bilayers with high cholesterol content. We also calculated the free energy of cholesterol desorption, which can be equated to the excess chemical potential of cholesterol in the bilayer compared to water. The free energy of cholesterol desorption from a DPPC bilayer is 80 kJ/mol, compared to 67 kJ/mol for a DAPC bilayer. In general, cholesterol prefers more ordered and rigid bilayers and has the lowest affinity for bilayers with two polyunsaturated chains. Overall, the simulations provide a detailed molecular level thermodynamic description of cholesterol interactions with lipid bilayers, of fundamental importance to eukaryotic life.
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Cites
Molecular dynamics with coupling to an external bath
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., & Haak, J. R. (1984) · The Journal of Chemical Physics · doi:10.1063/1.448118 · Cited by 30,700
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
Darden, T., York, D., & Pedersen, L. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464397 · Cited by 30,546
A smooth particle mesh Ewald method
Essmann, U., Perera, L., Berkowitz, M. L., Darden, T., Lee, H., & Pedersen, L. G. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470117 · Cited by 22,514
GROMACS: Fast, flexible, and free
Van Der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A. E., & Berendsen, H. J. C. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20291 · Cited by 19,182
LINCS: A linear constraint solver for molecular simulations
Hess, B., Bekker, H., Berendsen, H. J. C., & Fraaije, J. G. E. M. (1997) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h · Cited by 18,260
Functional rafts in cell membranes
Simons, K., & Ikonen, E. (1997) · Nature · doi:10.1038/42408 · Cited by 9,757
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
Miyamoto, S., & Kollman, P. A. (1992) · Journal of Computational Chemistry · doi:10.1002/jcc.540130805 · Cited by 7,344
THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method
Kumar, S., Rosenberg, J. M., Bouzida, D., Swendsen, R. H., & Kollman, P. A. (1992) · Journal of Computational Chemistry · doi:10.1002/jcc.540130812 · Cited by 6,808
Interaction Models for Water in Relation to Protein Hydration
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., & Hermans, J. (1981) · The Jerusalem Symposia on Quantum Chemistry and Biochemistry · doi:10.1007/978-94-015-7658-1_21 · Cited by 5,654
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations
Marrink, S. J., Risselada, H. J., Yefimov, S., Tieleman, D. P., & de Vries, A. H. (2007) · The Journal of Physical Chemistry B · doi:10.1021/jp071097f · Cited by 5,562
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Self-citationCoarse-Grained Protein Models and Their Applications
Kmiecik, S., Gront, D., Kolinski, M., Wieteska, L., Dawid, A. E., & Kolinski, A. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00163 · Cited by 1,071
Lipid Organization of the Plasma Membrane
Ingólfsson, H. I., Melo, M. N., van Eerden, F. J., Arnarez, C., Lopez, C. A., Wassenaar, T. A., Periole, X., de Vries, A. H., Tieleman, D. P., & Marrink, S. J. (2014) · Journal of the American Chemical Society · doi:10.1021/ja507832e · Cited by 931
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Yang, N. J., & Hinner, M. J. (2015) · Methods in Molecular Biology · doi:10.1007/978-1-4939-2272-7_3 · Cited by 826
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Lorent, J. H., Levental, K. R., Ganesan, L., Rivera-Longsworth, G., Sezgin, E., Doktorova, M., Lyman, E., & Levental, I. (2020) · Nature Chemical Biology · doi:10.1038/s41589-020-0529-6 · Cited by 774
Maekawa, M., & Fairn, G. D. (2015) · Journal of Cell Science · doi:10.1242/jcs.164715 · Cited by 261
Molecular mechanism of cyclodextrin mediated cholesterol extraction
López, C. A., de Vries, A. H., & Marrink, S. J. (2011) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1002020 · Cited by 198
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Smirnova, Y. G., Marrink, S.-J., Lipowsky, R., & Knecht, V. (2010) · Journal of the American Chemical Society · doi:10.1021/ja910050x · Cited by 149
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Steck, T. L., & Lange, Y. (2018) · Traffic · doi:10.1111/tra.12586 · Cited by 141
Kučerka, N., Marquardt, D., Harroun, T. A., Nieh, M.-P., Wassall, S. R., de Jong, D. H., Schäfer, L. V., Marrink, S. J., & Katsaras, J. (2010) · Biochemistry · doi:10.1021/bi100891z · Cited by 112
Self-citationLönnfors, M., Doux, J. P. F., Killian, J. A., Nyholm, T. K. M., & Slotte, J. P. (2011) · Biophysical Journal · doi:10.1016/j.bpj.2011.03.066 · Cited by 102
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Metadata
- Authors
- Bennett, W. F. D., MacCallum, J. L., Hinner, M. J., Marrink, S. J., & Tieleman, D. P.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-08-12
- Volume
- 131
- Issue
- 35
- Pages
- 12714-12720
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2007616467
- Cited by
- 279
- References
- 54
- FWCI
- 5.88
- Type
- journal article
- Language
- en
- Open access
- green
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