Aggregation of lipid A variants: a hybrid particle-field model

التفاصيل البيبلوغرافية
العنوان: Aggregation of lipid A variants: a hybrid particle-field model
المؤلفون: Michele Cascella, Denys E. S. Santos, Giuseppe Milano, Sigbjørn Løland Bore, Antonio De Nicola, Thereza A. Soares, G. J. Agur Sevink
المساهمون: De Nicola, A., Soares, T. A., Santos, D. E. S., Bore, S. L., Sevink, G. J. A., Cascella, M., Milano, G.
المصدر: Biochimica et Biophysica Acta : General Subjects, 1865(4), 129570
سنة النشر: 2020
مصطلحات موضوعية: Acylation, Lipid Bilayers, Static Electricity, Biophysics, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Biochemistry, Micelle, Lipid A, Molecular dynamics, Phase (matter), 0103 physical sciences, Gram-Negative Bacteria, Molecular Biology, Micelles, chemistry.chemical_classification, Ions, 010304 chemical physics, Vesicle, Bilayer, Water, 0104 chemical sciences, chemistry, Chemical physics, lipids (amino acids, peptides, and proteins), Counterion, Bacterial outer membrane, Dimerization
الوصف: 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.
اللغة: English
تدمد: 0304-4165
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e248f9f1a0bb7fce24aed1c106ffc74
http://hdl.handle.net/1887/3185452
Rights: OPEN
رقم الانضمام: edsair.doi.dedup.....8e248f9f1a0bb7fce24aed1c106ffc74
قاعدة البيانات: OpenAIRE