dc.date.accessioned | 2024-03-16T17:45:08Z | |
dc.date.available | 2024-03-16T17:45:08Z | |
dc.date.created | 2023-10-06T12:46:23Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | Santos, Denys E. S. De Nicola, Antonio dos Santos, Vinicius F. Milano, Giuseppe Soares da Silva, Thereza Amelia . Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism. Journal of Physical Chemistry B. 2023, 127(30), 6694-6702 | |
dc.identifier.uri | http://hdl.handle.net/10852/109675 | |
dc.description.abstract | Lipid-A was previously shown to spontaneously aggregate into a vesicle via the hybrid particle field approach. We assess the validity of the proposed vesiculation mechanism by simulating the resulting lipid-A vesicle at the atom level. The spatial confinement imposed by the vesicle geometry on the conformation and packing of lipid-A induces significant heterogeneity of physical properties in the inner and outer leaflets. It also induces tighter molecular packing and lower acyl chain order compared to the lamellar arrangement. Around 5% of water molecules passively permeates the vesicle membrane inward and outward. The permeation is facilitated by interactions with water molecules that are transported across the membrane by a network of electrostatic interactions with the hydrogen bond donors/acceptors in the N-acetylglucosamine ring and upper region of the acyl chains of lipid-A. The permeation process takes place at low rates but still at higher frequencies than observed for the lamellar arrangement of lipid-A. These findings not only substantiate the proposed lipid-A vesiculation mechanism but also reveal the complex structural dynamics of an important nonlamellar arrangement of lipid-A. | |
dc.language | EN | |
dc.publisher | ACS Publications | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism | |
dc.title.alternative | ENEngelskEnglishExploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism | |
dc.type | Journal article | |
dc.creator.author | Santos, Denys E. S. | |
dc.creator.author | De Nicola, Antonio | |
dc.creator.author | dos Santos, Vinicius F. | |
dc.creator.author | Milano, Giuseppe | |
dc.creator.author | Soares da Silva, Thereza Amelia | |
cristin.unitcode | 185,15,12,70 | |
cristin.unitname | Hylleraas-senteret | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 2182437 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Physical Chemistry B&rft.volume=127&rft.spage=6694&rft.date=2023 | |
dc.identifier.jtitle | Journal of Physical Chemistry B | |
dc.identifier.volume | 127 | |
dc.identifier.issue | 30 | |
dc.identifier.startpage | 6694 | |
dc.identifier.endpage | 6702 | |
dc.identifier.doi | https://doi.org/10.1021/acs.jpcb.3c02848 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 1520-6106 | |
dc.type.version | PublishedVersion | |
dc.relation.project | NFR/262695 | |