eprintid: 10082304 rev_number: 27 eprint_status: archive userid: 608 dir: disk0/10/08/23/04 datestamp: 2019-09-27 10:02:02 lastmod: 2021-09-17 22:23:45 status_changed: 2019-09-27 10:02:02 type: article metadata_visibility: show creators_name: Jiang, XZ creators_name: Guo, L creators_name: Luo, KH creators_name: Ventikos, Y title: Membrane Deformation of Endothelial Surface Layer Interspersed with Syndecan-4: A Molecular Dynamics Study ispublished: pub divisions: UCL divisions: B04 divisions: C05 divisions: F45 keywords: Flow, Glycocalyx, Heparan sulfate, Lipid–protein interaction, Mechanotransduction note: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ abstract: The lipid membrane of endothelial cells plays a pivotal role in maintaining normal circulatory system functions. To investigate the response of the endothelial cell membrane to changes in vascular conditions, an atomistic model of the lipid membrane interspersed with Syndecan-4 core protein was established based on experimental observations and a series of molecular dynamics simulations were undertaken. The results show that flow results in continuous deformation of the lipid membrane, and the degree of membrane deformation is not in monotonic relationship with the environmental changes (either the changes in blood velocity or the alteration of the core protein configuration). An explanation for such non-monotonic relationship is provided, which agrees with previous experimental results. The elevation of the lipid membrane surface around the core protein of the endothelial glycocalyx was also observed, which can be mainly attributed to the Coulombic interactions between the biomolecules therein. The present study demonstrates that the blood flow can deform the lipid membrane directly via the interactions between water molecules and lipid membrane atoms thereby affecting mechanosensing; it also presents an additional force transmission pathway from the flow to the lipid membrane via the glycocalyx core protein, which complements previous mechanotransduction hypothesis. date: 2020 date_type: published official_url: https://doi.org/10.1007/s10439-019-02353-7 oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_id: 1696320 doi: 10.1007/s10439-019-02353-7 pii: 10.1007/s10439-019-02353-7 lyricists_name: Guo, Liwei lyricists_name: Jiang, Xizhuo lyricists_name: Luo, Kai lyricists_name: Ventikos, Yiannis lyricists_id: LGUOX16 lyricists_id: XJIAN50 lyricists_id: KLUOX54 lyricists_id: YVENT41 actors_name: Kalinowski, Damian actors_id: DKALI47 actors_role: owner full_text_status: public publication: Annals of Biomedical Engineering volume: 48 pagerange: 357-366 event_location: United States issn: 1573-9686 citation: Jiang, XZ; Guo, L; Luo, KH; Ventikos, Y; (2020) Membrane Deformation of Endothelial Surface Layer Interspersed with Syndecan-4: A Molecular Dynamics Study. Annals of Biomedical Engineering , 48 pp. 357-366. 10.1007/s10439-019-02353-7 <https://doi.org/10.1007/s10439-019-02353-7>. Green open access document_url: https://discovery-pp.ucl.ac.uk/id/eprint/10082304/1/Guo_MembraneDeformationOfEndotheli.pdf