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Cited by 235Lipid Membrane Structure and BehaviorAdvanced Physical and Chemical Molecular InteractionsProtein Structure and Dynamics

The DOI matches its Crossref record; 42 of the 42 references it cites were found in a registry or an index.

Lipids Out of Equilibrium: Energetics of Desorption and Pore Mediated Flip-Flop

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Tieleman, D. Peter, Marrink, Siewert-Jan·2006·Journal of the American Chemical Society
DOI 10.1021/ja0624321
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Abstract

The potential of mean force (PMF) of a phospholipid in a bilayer is a key thermodynamic property that describes the energetic cost of localized lipid defects. We have calculated the PMF by umbrella sampling using molecular dynamics simulations. The profile has a deep minimum at the equilibrium position in the bilayer and steeply rises for displacements both deeper into the bilayer and moving away from the bilayer. As the lipid loses contact with the bilayer, the profile abruptly flattens without a significant barrier. The calculated free energy difference of 80 kJ/mol between the minimum of the PMF and the value in water agrees well with the free energy difference calculated from the experimentally measured critical micelle concentration. Significant water/lipid defects form when a lipid is forced into the bilayer interior, in the form of a small water pore that spans the membrane. The energy required to form such a water pore is also found to be 80 kJ/mol. On the basis of this energy, we estimate the lipid flip-flop rate and permeability rate of sodium ions. The resulting rates are in good agreement with experimental measurements, suggesting lipid flip-flop and basal permeability of ions are pore mediated.

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Research works printed but not linked: 14

  1. Marrink S. J., 2003, J. Am. Chem. Soc., 125, 11145
  2. Berg O. G., 2001, Chem. Rev., 101, 2653
  3. Tall A. R., 1986, J. Lipid Res., 27, 367
  4. Gumperz J. E., 2006, Traffic (Oxford, U.K.), 7, 13
  5. Kornberg R. D., 1971, Biochem., 10, 20
  6. Toyoshima Y., 1975, Biochem., 14, 1531
  7. Essmann U., 1995, J. Chem. Phys., 103, 8593
  8. Berendsen H. J. C., 1984, J. Chem. Phys., 81, 3690
  9. Marrink S. J., 2001, J. Am. Chem. Soc., 123, 8639
  10. Tolpekina T. V., 2004, J. Chem. Phys., 121, 12066
  11. Leontiadou H., 2005, Modeling Membranes under Stress
  12. Pohorille A., 2001, Cell. Mol. Biol. Lett., 6, 374
  13. Deamer D. W., 1997, Bioelectrochem. Bioenerg., 42, 160
  14. Kol M. A., 2003, J. Biol. Chem., 278, 24593

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Metadata

Authors
Tieleman, D. P., & Marrink, S.-J.
Affiliations
University of Calgary (CA)
ORCID
Venue
Journal of the American Chemical Society
Publisher
American Chemical Society (ACS)
Published
2006-08-31
Volume
128
Issue
38
Pages
12462-12467
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
DOI
10.1021/ja0624321
OpenAlex
W2121138440
Cited by
230
References
42
Citations by year
2026: 13 · 2025: 9 · 2024: 3 · 2023: 9 · 2022: 1 · 2021: 9 · 2020: 8 · 2019: 16 · 2018: 12 · 2017: 15 · 2016: 16 · 2015: 11 · 2014: 20 · 2013: 9 · 2012: 13
FWCI
6.08
Type
journal article
Language
en
Open access
Licence
other-oa
Locations
  • Journal of the American Chemical Society (publishedVersion)
  • PubMed (publishedVersion)
  • University of Groningen research database (University of Groningen / Centre for Information Technology) (submittedVersion, other-oa)
Funders
  • Alfred P. Sloan Foundation
  • Western Canada Research Grid
  • Fondation pour la Recherche Médicale
  • Canadian Institutes of Health Research
Topics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Lipid Membrane Structure and Behavior
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
Keywords
lipid flip-flop, potential of mean force, phospholipid bilayers, water pores, membrane permeability, sodium ion permeation, critical micelle concentration, activation barrier, membrane defects, umbrella sampling
MeSH terms
Computer Simulation, Kinetics, Lipid Bilayers, Models, Molecular, Phospholipids, Sodium, Water, 1,2-Dipalmitoylphosphatidylcholine

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