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Effect of Phosphatidic Acid on Biomembrane: Experimental and Molecular Dynamics Simulations Study

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Effect of Phosphatidic Acid on Biomembrane : Experimental and Molecular Dynamics Simulations Study. / Kwolek, Urszula; Kulig, Waldemar; Wydro, Paweł; Nowakowska, Maria; Róg, Tomasz; Kepczynski, Mariusz.

In: Journal of Physical Chemistry Part B, Vol. 119, No. 31, 06.08.2015, p. 10042-10051.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Kwolek, U, Kulig, W, Wydro, P, Nowakowska, M, Róg, T & Kepczynski, M 2015, 'Effect of Phosphatidic Acid on Biomembrane: Experimental and Molecular Dynamics Simulations Study', Journal of Physical Chemistry Part B, vol. 119, no. 31, pp. 10042-10051. https://doi.org/10.1021/acs.jpcb.5b03604

APA

Kwolek, U., Kulig, W., Wydro, P., Nowakowska, M., Róg, T., & Kepczynski, M. (2015). Effect of Phosphatidic Acid on Biomembrane: Experimental and Molecular Dynamics Simulations Study. Journal of Physical Chemistry Part B, 119(31), 10042-10051. https://doi.org/10.1021/acs.jpcb.5b03604

Vancouver

Kwolek U, Kulig W, Wydro P, Nowakowska M, Róg T, Kepczynski M. Effect of Phosphatidic Acid on Biomembrane: Experimental and Molecular Dynamics Simulations Study. Journal of Physical Chemistry Part B. 2015 Aug 6;119(31):10042-10051. https://doi.org/10.1021/acs.jpcb.5b03604

Author

Kwolek, Urszula ; Kulig, Waldemar ; Wydro, Paweł ; Nowakowska, Maria ; Róg, Tomasz ; Kepczynski, Mariusz. / Effect of Phosphatidic Acid on Biomembrane : Experimental and Molecular Dynamics Simulations Study. In: Journal of Physical Chemistry Part B. 2015 ; Vol. 119, No. 31. pp. 10042-10051.

Bibtex - Download

@article{ba3a69c45d854693bda8291ad2450adf,
title = "Effect of Phosphatidic Acid on Biomembrane: Experimental and Molecular Dynamics Simulations Study",
abstract = "We consider the impact of phosphatidic acid (namely, 1,2-dioleoyl-sn-glycero-3-phosphate, DOPA) on the properties of a zwitterionic (1,2-dipalmitoyl-sn-glycero-3-phosphocholine, DPPC) bilayer used as a model system for protein-free cell membranes. For this purpose, experimental measurements were performed using differential scanning calorimetry and the Langmuir monolayer technique at physiological pH. Moreover, atomistic-scale molecular dynamics (MD) simulations were performed to gain information on the mixed bilayer's molecular organization. The results of the monolayer studies clearly showed that the DPPC/DOPA mixtures are nonideal and the interactions between lipid species change from attractive, at low contents of DOPA, to repulsive, at higher contents of that component. In accordance with these results, the MD simulations demonstrated that both monoanionic and dianionic forms of DOPA have an ordering and condensing effect on the mixed bilayer at low concentrations. For the DOPA monoanions, this is the result of both (i) strong electrostatic interactions between the negatively charged oxygen of DOPA and the positively charged choline groups of DPPC and (ii) conformational changes of the lipid acyl chains, leading to their tight packing according to the so-called umbrella model, in which large headgroups of DPPC shield the hydrophobic part of DOPA (the conical shape lipid) from contact with water. In the case of the DOPA dianions, cation-mediated clustering was observed. Our results provide a detailed molecular-level description of the lipid organization inside the mixed zwitterionic/PA membranes, which is fully supported by the experimental data.",
author = "Urszula Kwolek and Waldemar Kulig and Paweł Wydro and Maria Nowakowska and Tomasz R{\'o}g and Mariusz Kepczynski",
year = "2015",
month = "8",
day = "6",
doi = "10.1021/acs.jpcb.5b03604",
language = "English",
volume = "119",
pages = "10042--10051",
journal = "Journal of Physical Chemistry Part B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "31",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Effect of Phosphatidic Acid on Biomembrane

T2 - Experimental and Molecular Dynamics Simulations Study

AU - Kwolek, Urszula

AU - Kulig, Waldemar

AU - Wydro, Paweł

AU - Nowakowska, Maria

AU - Róg, Tomasz

AU - Kepczynski, Mariusz

PY - 2015/8/6

Y1 - 2015/8/6

N2 - We consider the impact of phosphatidic acid (namely, 1,2-dioleoyl-sn-glycero-3-phosphate, DOPA) on the properties of a zwitterionic (1,2-dipalmitoyl-sn-glycero-3-phosphocholine, DPPC) bilayer used as a model system for protein-free cell membranes. For this purpose, experimental measurements were performed using differential scanning calorimetry and the Langmuir monolayer technique at physiological pH. Moreover, atomistic-scale molecular dynamics (MD) simulations were performed to gain information on the mixed bilayer's molecular organization. The results of the monolayer studies clearly showed that the DPPC/DOPA mixtures are nonideal and the interactions between lipid species change from attractive, at low contents of DOPA, to repulsive, at higher contents of that component. In accordance with these results, the MD simulations demonstrated that both monoanionic and dianionic forms of DOPA have an ordering and condensing effect on the mixed bilayer at low concentrations. For the DOPA monoanions, this is the result of both (i) strong electrostatic interactions between the negatively charged oxygen of DOPA and the positively charged choline groups of DPPC and (ii) conformational changes of the lipid acyl chains, leading to their tight packing according to the so-called umbrella model, in which large headgroups of DPPC shield the hydrophobic part of DOPA (the conical shape lipid) from contact with water. In the case of the DOPA dianions, cation-mediated clustering was observed. Our results provide a detailed molecular-level description of the lipid organization inside the mixed zwitterionic/PA membranes, which is fully supported by the experimental data.

AB - We consider the impact of phosphatidic acid (namely, 1,2-dioleoyl-sn-glycero-3-phosphate, DOPA) on the properties of a zwitterionic (1,2-dipalmitoyl-sn-glycero-3-phosphocholine, DPPC) bilayer used as a model system for protein-free cell membranes. For this purpose, experimental measurements were performed using differential scanning calorimetry and the Langmuir monolayer technique at physiological pH. Moreover, atomistic-scale molecular dynamics (MD) simulations were performed to gain information on the mixed bilayer's molecular organization. The results of the monolayer studies clearly showed that the DPPC/DOPA mixtures are nonideal and the interactions between lipid species change from attractive, at low contents of DOPA, to repulsive, at higher contents of that component. In accordance with these results, the MD simulations demonstrated that both monoanionic and dianionic forms of DOPA have an ordering and condensing effect on the mixed bilayer at low concentrations. For the DOPA monoanions, this is the result of both (i) strong electrostatic interactions between the negatively charged oxygen of DOPA and the positively charged choline groups of DPPC and (ii) conformational changes of the lipid acyl chains, leading to their tight packing according to the so-called umbrella model, in which large headgroups of DPPC shield the hydrophobic part of DOPA (the conical shape lipid) from contact with water. In the case of the DOPA dianions, cation-mediated clustering was observed. Our results provide a detailed molecular-level description of the lipid organization inside the mixed zwitterionic/PA membranes, which is fully supported by the experimental data.

UR - http://www.scopus.com/inward/record.url?scp=84938696964&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcb.5b03604

DO - 10.1021/acs.jpcb.5b03604

M3 - Article

VL - 119

SP - 10042

EP - 10051

JO - Journal of Physical Chemistry Part B

JF - Journal of Physical Chemistry Part B

SN - 1520-6106

IS - 31

ER -