The biophysical properties of ethanolamine plasmalogens revealed by atomistic molecular dynamics simulations

Tomasz Rog, Artturi Koivuniemi

Research output: Contribution to journalArticleScientificpeer-review

18 Citations (Scopus)

Abstract

Given the importance of plasmalogens in cellular membranes and neurodegenerative diseases, a better understanding of how plasmalogens affect the lipid membrane properties is needed. Here we carried out molecular dynamics simulations to study a lipid membrane comprised of ethanolamine plasmalogens (PE-plasmalogens). We compared the results to the PE-diacyl counterpart and palmitoyl-oleyl-phosphatidylcholine (POPC) bilayers. Results show that PE-plasmalogens form more compressed, thicker, and rigid lipid bilayers in comparison with the PE-diacyl and POPC membranes. The results also point out that the vinyl-ether linkage increases the ordering of sn-1 chain substantially and the ordering of the sn-2 chain to a minor extent. Further, the vinyl-ether linkage changes the orientation of the lipid head group, but it does not cause changes in the head group and glycerol backbone tilt angles with respect to the bilayer normal. The vinyl-ether linkage also packs the proximal regions of the sn-1 and sn-2 chains more closely together which also decreases the distance between the rest of the sn-1 and sn-2 chains.
Original languageEnglish
Pages (from-to)97-103
JournalBiochimica et Biophysica Acta: Biomembranes
Volume1858
Issue number1
DOIs
Publication statusPublished - 2016
MoE publication typeA1 Journal article-refereed

Fingerprint

Plasmalogens
Molecular Dynamics Simulation
Molecular dynamics
Computer simulation
Membrane Lipids
Phosphatidylcholines
Neurodegenerative diseases
Membranes
Lipid bilayers
Lipid Bilayers
Neurodegenerative Diseases
Glycerol
Lipids
phosphatidal ethanolamines
vinyl ether

Keywords

  • lipid membrane
  • plasmalogens
  • neurodegenerative diseases
  • molecular dynamics

Cite this

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title = "The biophysical properties of ethanolamine plasmalogens revealed by atomistic molecular dynamics simulations",
abstract = "Given the importance of plasmalogens in cellular membranes and neurodegenerative diseases, a better understanding of how plasmalogens affect the lipid membrane properties is needed. Here we carried out molecular dynamics simulations to study a lipid membrane comprised of ethanolamine plasmalogens (PE-plasmalogens). We compared the results to the PE-diacyl counterpart and palmitoyl-oleyl-phosphatidylcholine (POPC) bilayers. Results show that PE-plasmalogens form more compressed, thicker, and rigid lipid bilayers in comparison with the PE-diacyl and POPC membranes. The results also point out that the vinyl-ether linkage increases the ordering of sn-1 chain substantially and the ordering of the sn-2 chain to a minor extent. Further, the vinyl-ether linkage changes the orientation of the lipid head group, but it does not cause changes in the head group and glycerol backbone tilt angles with respect to the bilayer normal. The vinyl-ether linkage also packs the proximal regions of the sn-1 and sn-2 chains more closely together which also decreases the distance between the rest of the sn-1 and sn-2 chains.",
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The biophysical properties of ethanolamine plasmalogens revealed by atomistic molecular dynamics simulations. / Rog, Tomasz; Koivuniemi, Artturi.

In: Biochimica et Biophysica Acta: Biomembranes, Vol. 1858, No. 1, 2016, p. 97-103.

Research output: Contribution to journalArticleScientificpeer-review

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T1 - The biophysical properties of ethanolamine plasmalogens revealed by atomistic molecular dynamics simulations

AU - Rog, Tomasz

AU - Koivuniemi, Artturi

PY - 2016

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AB - Given the importance of plasmalogens in cellular membranes and neurodegenerative diseases, a better understanding of how plasmalogens affect the lipid membrane properties is needed. Here we carried out molecular dynamics simulations to study a lipid membrane comprised of ethanolamine plasmalogens (PE-plasmalogens). We compared the results to the PE-diacyl counterpart and palmitoyl-oleyl-phosphatidylcholine (POPC) bilayers. Results show that PE-plasmalogens form more compressed, thicker, and rigid lipid bilayers in comparison with the PE-diacyl and POPC membranes. The results also point out that the vinyl-ether linkage increases the ordering of sn-1 chain substantially and the ordering of the sn-2 chain to a minor extent. Further, the vinyl-ether linkage changes the orientation of the lipid head group, but it does not cause changes in the head group and glycerol backbone tilt angles with respect to the bilayer normal. The vinyl-ether linkage also packs the proximal regions of the sn-1 and sn-2 chains more closely together which also decreases the distance between the rest of the sn-1 and sn-2 chains.

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KW - neurodegenerative diseases

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