dc.date.accessioned | 2021-03-10T21:36:10Z | |
dc.date.available | 2021-03-10T21:36:10Z | |
dc.date.created | 2020-05-28T12:43:52Z | |
dc.date.issued | 2021 | |
dc.identifier.citation | De Nicola, Antonio Soares, Thereza Santos, Denys ES Bore, Sigbjørn Løland Sevink, G J Agur Cascella, Michele Milano, Giuseppe . Aggregation of Lipid A Variants: A Hybrid Particle-Field Model. Biochimica et Biophysica Acta - General Subjects. 2020, 1-11 | |
dc.identifier.uri | http://hdl.handle.net/10852/83885 | |
dc.description.abstract | Lipid A is one of the three components of bacterial lipopolysaccharides constituting the outer membrane of Gram-negative bacteria, and is recognized to have an important biological role in the inflammatory response of mammalians. Its biological activity is modulated by the number of acyl-chains that are present in the lipid and by the dielectric medium, i.e., the type of counter-ions, through electrostatic interactions. In this paper, we report on a coarse-grained model of chemical variants of Lipid A based on the hybrid particle-field/molecular dynamics approach (hPF-MD). In particular, we investigate the stability of Lipid A bilayers for two different hexa- and tetra-acylated structures. Comparing particle density profiles along bilayer cross-sections, we find good agreement between the hPF-MD model and reference all-atom simulation for both chemical variants of Lipid A. hPF-MD models of constituted bilayers composed by hexa-acylated Lipid A in water are stable within the simulation time. We further validate our model by verifying that the phase behavior of Lipid A/counterion/water mixtures is correctly reproduced. In particular, hPF-MD simulations predict the correct self-assembly of different lamellar and micellar phases from an initially random distribution of Lipid A molecules with counterions in water. Finally, it is possible to observe the spontaneous formation and stability of Lipid A vesicles by fusion of micellar aggregates. | |
dc.language | EN | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.title | Aggregation of Lipid A Variants: A Hybrid Particle-Field Model | |
dc.type | Journal article | |
dc.creator.author | De Nicola, Antonio | |
dc.creator.author | Soares, Thereza | |
dc.creator.author | Santos, Denys ES | |
dc.creator.author | Bore, Sigbjørn Løland | |
dc.creator.author | Sevink, G J Agur | |
dc.creator.author | Cascella, Michele | |
dc.creator.author | Milano, Giuseppe | |
cristin.unitcode | 185,15,12,0 | |
cristin.unitname | Kjemisk institutt | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 1813033 | |
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=Biochimica et Biophysica Acta - General Subjects&rft.volume=&rft.spage=1&rft.date=2020 | |
dc.identifier.jtitle | Biochimica et Biophysica Acta - General Subjects | |
dc.identifier.volume | 1865 | |
dc.identifier.issue | 4 | |
dc.identifier.doi | https://doi.org/10.1016/j.bbagen.2020.129570 | |
dc.identifier.urn | URN:NBN:no-86611 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 0304-4165 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/83885/2/LipidA-variants.pdf | |
dc.type.version | AcceptedVersion | |
cristin.articleid | 129570 | |
dc.relation.project | NFR/262695 | |