Effects of Phospholipid Unsaturation on the Membrane/Water Interface: A Molecular Simulation Study
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Molecular dynamics (MD) simulations of fully hydrated bilayers in the liquid-crystalline state made of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) or 1-palmitoyl-2-elaidoyl-phosphatidylcholine (PEPC) were carried out to investigate the effect of the incorporation of a double bond in the phosphatidylcholine (PC) beta-chain (cis or trans) on the membrane/water interface. The bilayers reached thermal equilibrium after 3 and 1 ns of MD simulations, respectively, and productive runs were carried out for 3 ns for each bilayer. As reference systems, the 1,2-dimyristoyl-phosphatidylcholine (DMPC) bilayer (M. Pasenkiewicz-Gierula, Y. Takaoka, H. Miyagawa, K. Kitamura, and A. Kusumi, 1999, Biophys. J. 76:1228-1240) and DMPC-cholesterol (Chol) bilayer containing 22 mol % Chol (M. Pasenkiewicz-Gierula, T. Róg, K. Kitamura, A. and Kusumi, 2000, Biophys. J. 78:1376-1389) were used. The study shows that at the interface of POPC, PEPC, and DMPC-Chol bilayers, average numbers of PC-water and PC-PC interactions are similar and, respectively, greater and smaller than in the DMPC bilayer. The average area/PC in mono-unsaturated bilayers is approximately 4 A(2) larger than in the DMPC bilayer; nevertheless, a strong correlation was found between a single molecular area (SMA) of a PC and the number of interactions this PC makes; i.e., PCs (either saturated or unsaturated) with the same SMA form similar numbers of intermolecular links. The numbers and corresponding SMAs are distributed about averages pertinent to each bilayer. No significant difference between cis and trans bonds was found.
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The unporated system at D_PO4 ≈ 0.61 nm corresponds to extreme dehydration of n_w = 5 water/lipid at the midplane, while D_PO4 ≈ 0.9 nm in electroporated bilayers corresponds to n_w ≈ 11-13 water/lipid at the midplane.
“The latter system corresponds to extreme dehydation of n w = 5 water/lipid at the midplane, considering that the hydration shell of unperturbed POPC is n w = 10-12 water/lipid [37][38][39] , while indeed D PO4 ≈ 0.9 nm in the electroporated bilayers corresponds to n w ≈ 11-13 water/lipid at the midplane (SI Table 1).”
From Fusion of lipid membranes: an alternative pathway (2026) · cites this paper as [39]
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Nagle, J. F., Zhang, R., Tristram-Nagle, S., Sun, W., Petrache, H. I., & Suter, R. M. (1996) · Biophysical Journal · doi:10.1016/s0006-3495(96)79701-1 · Cited by 472 · see citing works
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- Pearson, R. H., and I. Pasher. 1979. The molecular structure of lecithin dihydrate. Nature. 281:499-501.
- Ro ´g, T. 2000. Effects of cholesterol on the structure and dynamics of phospholipid bilayers: a molecular dynamics simulation study. Ph.D. thesis. Jagiellonian University, Poland (in Polish). 1-147.
- Subczynski, W. K., J. S. Hyde, and A. Kusumi. 1989. Oxygen permeability of phosphatidylcholine-cholesterol membranes. Proc. Natl. Acad. Sci. U.S.A. 86:4474-4478.
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Fusion of lipid membranes: an alternative pathway
Jin, D., Li, Z., Roke, S., & Klein, J. (2026) · doi:10.64898/2026.02.19.706911
- Authors
- Murzyn, K., Róg, T., Jezierski, G., Takaoka, Y., & Pasenkiewicz-Gierula, M.
- Affiliations
- Jagiellonian University (PL)
- Taisho Pharmaceutical (Japan) (JP)
- Venue
- Biophysical Journal
- Publisher
- Elsevier BV
- Published
- 2001-07
- Volume
- 81
- Issue
- 1
- Pages
- 170-183
- ISSN
- 0006-3495 (ISSN-L)
- PMC
- PMC1301501
- OpenAlex
- W2030059177
- Cited by
- 161
- References
- 1
- Citations by year
- 2026: 1 · 2025: 6 · 2024: 7 · 2023: 5 · 2022: 4 · 2021: 1 · 2020: 3 · 2019: 5 · 2018: 7 · 2017: 3 · 2016: 9 · 2015: 12 · 2014: 6 · 2013: 8 · 2012: 3
- FWCI
- 2.44
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Licence
- Locations
- Biophysical Journal (publishedVersion)
- PubMed Central (publishedVersion)
- PubMed (publishedVersion)
- Jagiellonian University Repository (Jagiellonian University) (submittedVersion, cc-by-nc-nd)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Lipid Membrane Structure and Behavior
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Keywords
- phospholipid unsaturation, membrane-water interface, POPC, phosphoenolpyruvate carboxylase, distributed model predictive control, cholesterol, phosphatidylcholine bilayers, lipid-water interactions, lipid-lipid interactions, mesophases
- MeSH terms
- Binding Sites, Dimyristoylphosphatidylcholine, Hydrogen Bonding, Lipid Bilayers, Models, Molecular, Oleic Acids, Phosphatidylcholines, Phospholipids, Water, Oleic Acid, Static Electricity
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