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Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions

Alexandru Botan 1 Fernando Favela-Rosales 2 Patrick F. J. Fuchs 3 Matti Javanainen 4 Matej Kanduc 5 Waldemar Kulig 4 Antti Lamber 6 Claire Loison 1 Alexander Lyubartsev 7 Markus S. Miettinen 5 Luca Monticelli 8 Jukka Maatta 9 O. H. Samuli Ollila 10, * Marius Retegan 11 Tomasz Róg 4 Hubert Santuz 12, 13, 14 Joona Tynkkynen 4
* Corresponding author
1 ILM - Institut Lumière Matière [Villeurbanne]
2 Departamento de Física, Centro de Investigación y de Estudios Avanzados del IPN
3 IJM (UMR_7592) - Institut Jacques Monod
4 Department of Physics [Tampere]
5 Fachbereich Physik [Berlin]
6 Kyoto University [Kyoto]
7 Department of Materials and Environmental Chemistry
8 IBCP - Institut de biologie et chimie des protéines [Lyon]
9 A? - Aalto University
10 Department of Neuroscience and Biomedical Engineering
11 Max Planck Institute for Chemical Energy Conversion
12 DSIMB - Dynamique des Structures et Interactions des Macromolécules Biologiques
BIGR (UMR_S_1134 / U1134) - Biologie Intégrée du Globule Rouge
13 INTS - Institut National de la Transfusion Sanguine [Paris]
14 Labex Gr-Ex - Laboratoire d'Excellence : Biogenèse et pathologies du globule rouge
Abstract : Phospholipids are essential building blocks of biological membranes. Despite a vast amount of very accurate experimental data, the atomistic resolution structures sampled by the glycerol backbone and choline headgroup in phoshatidylcholine bilayers are not known. Atomistic resolution molecular dynamics simulations have the potential to resolve the structures, and to give an arrestingly intuitive interpretation of the experimental data, but only if the simulations reproduce the data within experimental accuracy. In the present work, we simulated phosphatidylcholine (PC) lipid bilayers with 13 different atomistic models, and compared simulations with NMR experiments in terms of the highly structurally sensitive C–H bond vector order parameters. Focusing on the glycerol backbone and choline headgroups, we showed that the order parameter comparison can be used to judge the atomistic resolution structural accuracy of the models. Accurate models, in turn, allow molecular dynamics simulations to be used as an interpretation tool that translates these NMR data into a dynamic three-dimensional representation of biomolecules in biologically relevant conditions. In addition to lipid bilayers in fully hydrated conditions, we reviewed previous experimental data for dehydrated bilayers and cholesterol-containing bilayers, and interpreted them with simulations. Although none of the existing models reached experimental accuracy, by critically comparing them we were able to distill relevant chemical information: (1) increase of choline order parameters indicates the P–N vector tilting more parallel to the membrane, and (2) cholesterol induces only minor changes to the PC (glycerol backbone) structure.
Keywords : Nutrition Lipids Alcohols Organic compounds Order
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https://hal-univ-lyon1.archives-ouvertes.fr/hal-02308166
Contributor : Depot 4 Lyon 1 <>
Submitted on : Tuesday, October 8, 2019 - 12:56:59 PM
Last modification on : Wednesday, June 30, 2021 - 9:40:14 PM

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UNIV-LYON1 | CNRS | ILM | UDL | AFRIQ | UNIV-AG | UNIV-PARIS7 | IJM | UP-SCIENCES | UNIV-PARIS | USPC

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Alexandru Botan, Fernando Favela-Rosales, Patrick F. J. Fuchs, Matti Javanainen, Matej Kanduc, et al.. Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions. Journal of Physical Chemistry B, American Chemical Society, 2015, 119 (49), pp.15075-15088. ⟨10.1021/acs.jpcb.5b04878⟩. ⟨hal-02308166⟩

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