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Lipids Out of Equilibrium: Energetics of Desorption and Pore Mediated Flip-Flop
Open accessAbstract
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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“Of particular relevance to GARD are molecular dynamics studies that provide detailed information on bilayer entry and exit of individual lipid molecules, including inference on thermodynamic and kinetic parameters [140,255,256].”
From Systems protobiology: origin of life in lipid catalytic networks (2018) · cites this paper as [140]
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Metadata
- Authors
- Tieleman, D. P., & Marrink, S.-J.
- Affiliations
- University of Calgary (CA)
- 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
- 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
- green
- hdl.handle.net
- 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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