Search results for "monomers"
showing 10 items of 16 documents
PEG-based Multifunctional Polyethers with Highly Reactive Vinyl-Ether Side Chains for Click-Type Functionalization
2011
Introduction of highly reactive vinyl ether moieties along a poly(ethylene-glycol) (PEG) backbone has been realized by copolymerization of the novel epoxide monomer ethoxy vinyl glycidyl ether (EVGE) with ethylene oxide (EO). A series of copolymers with varying structure (block and random) as well as EVGE comonomer content (5-100%) with molecular weights in the range of 3,900-13,200 g/mol and narrow molecular weight distributions (M-w/M-n = 1.06-1.20) has been synthesized and characterized with respect to their microstructure and thermal properties. The facile transformation of the vinyl ether side chains in click type reactions was verified by two different post polymerization modification…
Best Practices in Constant pH MD Simulations: Accuracy and Sampling
2022
Various approaches have been proposed to include the effect of pH in molecular dynamics (MD) simulations. Among these, the λ-dynamics approach proposed by Brooks and co-workers [Kong, X.; Brooks III, C. L. J. Chem. Phys.1996, 105, 2414−2423] can be performed with little computational overhead and hfor each typeence be used to routinely perform MD simulations at microsecond time scales, as shown in the accompanying paper [Aho, N. et al. J. Chem. Theory Comput.2022, DOI: 10.1021/acs.jctc.2c00516]. At such time scales, however, the accuracy of the molecular mechanics force field and the parametrization becomes critical. Here, we address these issues and provide the community with guidelines on…
A computational model of postprandial adipose tissue lipid metabolism derived using human arteriovenous stable isotope tracer data
2019
Given the association of disturbances in non-esterified fatty acid (NEFA) metabolism with the development of Type 2 Diabetes and Non-Alcoholic Fatty Liver Disease, computational models of glucose-insulin dynamics have been extended to account for the interplay with NEFA. In this study, we use arteriovenous measurement across the subcutaneous adipose tissue during a mixed meal challenge test to evaluate the performance and underlying assumptions of three existing models of adipose tissue metabolism and construct a new, refined model of adipose tissue metabolism. Our model introduces new terms, explicitly accounting for the conversion of glucose to glyceraldehye-3-phosphate, the postprandial …
Is prolonged febrile syndrome associated with reactive thrombocytosis a possible association in the diagnosis of Takayasu’s arteritis? A case report
2021
Takayasu’s arteritis is a rare, systemic, inflammatory vasculitis of large blood vessels with an unknown aetiology that more frequently affects women of childbearing age with progression to stenosis, fibrosis or thrombogenesis. Clinical manifestations are associated either with inflammation of the vascular wall (including fever, myalgia, arthralgia, weight loss) or the development of aneurysms and extensive vascular lesions, which creates challenges for a differential diagnosis. This current report presents the case of a female Caucasian patient, aged 23 years, that presented herself repetitively at the hospital reporting symptoms including fever, productive cough, myalgia associated with …
Toward Near-Infrared Emission in Pt(II)-Cyclometallated Compounds: From Excimers’ Formation to Aggregation-Induced Emission
2023
Two series of Pt(II)-cyclometallated compounds containing N^C^N tridentate and alkynyl-chromophore ligands have been synthesized and structurally characterized. The N^C^N ligands differ on the presence of R1 = H or F in the central aromatic ring, while six different chromophores have been introduced to the alkynyl moiety. Single-crystal X-ray structures for some of the compounds reveal the presence of weak intermolecular contacts responsible for the formation of some dimers or aggregates. The photophysical characterization shows the presence of two emission bands in solution assigned to the 3π–π* transition from the N^C^N ligands mixed with 3MLCT/3ILCT transitions (higher energy band) in de…
New approach for synthesis of poly(ethylglyoxylate) using Maghnite-H + , an Algerian proton exchanged montmorillonite clay, as an eco-catalyst
2017
International audience; In this works, we have explored a new method for a green synthesis of poly(ethylglyoxylate) (PEtG). This method consists on using a montmorillonite clay called Maghnite-H+ as an eco-catalyst to replace triethylamine which is toxic. Cationic polymerization experiments are performed in bulk conditions at three temperatures (-40 degrees C, 25 degrees C, 80 degrees C) and in THF solutions at room temperature (25 degrees C). At 25 degrees C, an optimum ratio of 5 wt% of catalyst leads to molar masses up to 22000 g/mol in THF solutions. Polymerizations in bulk conditions lead to slightly lower masses than experiments conducted in THF solutions. However, bulk polymerization…
Enterobacter cloacae administration induces hepatic damage and subcutaneous fat accumulation in high-fat diet fed mice.
2018
Accumulating evidence indicates that gut microbiota plays a significant role in obesity, insulin resistance and associated liver disorders. Family Enterobacteriaceae and especially Enterobacter cloacae strain B29 have been previously linked to obesity and hepatic damage. The underlying mechanisms, however, remain unclear. Therefore, we comprehensively examined the effects of E. cloacae subsp. cloacae (ATCC® 13047™) administration on host metabolism of mice fed with high-fat diet (HFD). C57BL/6N mice were randomly divided into HFD control, chow control, and E. cloacae treatment groups. The E. cloacae treatment group received live bacterial cells in PBS intragastrically twice a week, every ot…
Scalable Constant pH Molecular Dynamics in GROMACS
2022
Molecular dynamics (MD) computer simulations are used routinely to compute atomistic trajectories of complex systems. Systems are simulated in various ensembles, depending on the experimental conditions one aims to mimic. While constant energy, temperature, volume, and pressure are rather straightforward to model, pH, which is an equally important parameter in experiments, is more difficult to account for in simulations. Although a constant pH algorithm based on the λ-dynamics approach by Brooks and co-workers [Kong, X.; Brooks III, C. L. J. Chem. Phys.1996, 105, 2414–2423] was implemented in a fork of the GROMACS molecular dynamics program, uptake has been rather limited, presumably due to…
Adipocytes as a Link Between Gut Microbiota-Derived Flagellin and Hepatocyte Fat Accumulation
2016
While the role of both elevated levels of circulating bacterial cell wall components and adipose tissue in hepatic fat accumulation has been recognized, it has not been considered that the bacterial components-recognizing adipose tissue receptors contribute to the hepatic fat content. In this study we found that the expression of adipose tissue bacterial flagellin (FLG)-recognizing Toll-like receptor (TLR) 5 associated with liver fat content (r = 0.699, p = 0.003) and insulin sensitivity (r = -0.529, p = 0.016) in humans (n = 23). No such associations were found for lipopolysaccharides (LPS)-recognizing TLR4. To study the underlying molecular mechanisms of these associations, human HepG2 he…
Endovascular stentectomy using the snare over stent-retriever (SOS) technique: An experimental feasibility study
2017
PLoS one 12(5), e0178197 (2017). doi:10.1371/journal.pone.0178197