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Robert Creutznacher Eric Schulze Georg Wallmann Prof. Dr. Thomas Peters Dr. Matthias Stein Dr. Alvaro Mallagaray 《Chembiochem : a European journal of chemical biology》2020,21(7):1007-1021
Bile acids have been reported as important cofactors promoting human and murine norovirus (NoV) infections in cell culture. The underlying mechanisms are not resolved. Through the use of chemical shift perturbation (CSP) NMR experiments, we identified a low-affinity bile acid binding site of a human GII.4 NoV strain. Long-timescale MD simulations reveal the formation of a ligand-accessible binding pocket of flexible shape, allowing the formation of stable viral coat protein–bile acid complexes in agreement with experimental CSP data. CSP NMR experiments also show that this mode of bile acid binding has a minor influence on the binding of histo-blood group antigens and vice versa. STD NMR experiments probing the binding of bile acids to virus-like particles of seven different strains suggest that low-affinity bile acid binding is a common feature of human NoV and should therefore be important for understanding the role of bile acids as cofactors in NoV infection. 相似文献
3.
Dhirendra Kumar Mishra Gopal Pugazhenthi Tamal Banerjee 《International Journal of Hydrogen Energy》2021,46(29):15773-15779
The current work explores the usage of novel synthesized Deep Eutectic Solvent (DES) as a catalyst cum solvent media for the thermal dehydrogenation of chemical hydrides, namely Ammonia Borane (AB) and Ethylene diamine bisborane (EDAB). In the first instance, the quantum chemistry based COSMO-SAC (COnductor like Screening MOdel Segment Activity Coefficient) model was used for the selection of the pertinent solvent. 1-Butyl-3-methylimidazolium methanesulfonate: Imidazole ([BMIM][MeSO3]:[Im]) turned out to be an ideal eutectic mixture with the highest predicted solubility with amine boranes. The DES was synthesized by combining the Hydrogen Bond Acceptor (HBA), namely 1-Butyl-3-methylimidazolium methanesulfonate and Imidazole as Hydrogen Bond Donor (HBD) at a molar ratio of 1:2 and T = 70 °C. The formation of DES was confirmed by recording the NMR spectra. Further, the thermal dehydrogenation study was performed at a vacuum of 4 × 10?2 mbar (gauge pressure) of AB/DES and EDAB/DES systems at 105 °C, where a hydrogen equivalent of 1.40 and 2.55 was produced, respectively. The residual samples were further analyzed through 1H NMR analysis for the reaction mechanism and to confirm the role of Ionic Liquid-based DES as catalyst cum solvent media. 相似文献
4.
Dr. Tomasz Ratajczyk Prof. Dr. Gerd Buntkowsky Dr. Torsten Gutmann Dr. Bartłomiej Fedorczyk Dr. Adam Mames Dr. Mariusz Pietrzak Zuzanna Puzio Piotr Grzegorz Szkudlarek 《Chembiochem : a European journal of chemical biology》2021,22(5):855-860
The biorelevant PyFALGEA oligopeptide ligand, which is selective towards the epidermal growth factor receptor (EGFR), has been successfully employed as a substrate in magnetic resonance signal amplification by reversible exchange (SABRE) experiments. It is demonstrated that PyFALGEA and the iridium catalyst IMes form a PyFALGEA:IMes molecular complex. The interaction between PyFALGEA:IMes and H2 results in a ternary SABRE complex. Selective 1D EXSY experiments reveal that this complex is labile, which is an essential condition for successful hyperpolarization by SABRE. Polarization transfer from parahydrogen to PyFALGEA is observed leading to significant enhancement of the 1H NMR signals of PyFALGEA. Different iridium catalysts and peptides are inspected to discuss the influence of their molecular structures on the efficiency of hyperpolarization. It is observed that PyFALGEA oligopeptide hyperpolarization is more efficient when an iridium catalyst with a sterically less demanding NHC ligand system such as IMesBn is employed. Experiments with shorter analogues of PyFALGEA, that is, PyLGEA and PyEA, show that the bulky phenylalanine from the PyFALGEA oligopeptide causes steric hindrance in the SABRE complex, which hampers hyperpolarization with IMes. Finally, a single-scan 1H NMR SABRE experiment of PyFALGEA with IMesBn revealed a unique pattern of NMR lines in the hydride region, which can be treated as a fingerprint of this important oligopeptide. 相似文献
5.
Real‐time monitoring by proton relaxometry of radical polymerization reactions of acrylamide in aqueous solution
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Elton Jorge da Rocha Rodrigues Roberto Pinto Cucinelli Neto Pedro José Oliveira Sebastião Maria Inês Bruno Tavares 《Polymer International》2018,67(6):675-683
The potential of time‐domain nuclear magnetic resonance (TD‐NMR) for the real‐time monitoring of solution radical polymerizations is demonstrated. A model system composed of a redox‐pair initiator system, acrylamide as monomer and water as solvent was investigated. A second‐generation continuous wave free precession technique was employed to measure the longitudinal relaxation time constant (T1) of the samples throughout the polymerization reactions. This parameter was shown to be sensitive to the reactant feed free‐radical enhancement of the water molecule relaxation time, making it a good probe to monitor monomer conversion in real time in an automated, non‐destructive fashion. It was found that the T1 value was better than the transverse relaxation time constant (T2) for describing the evolution of the polymerization reactions, due to its greater sensitivity to paramagnetic effects. The TD‐NMR signal variation observed was linked to the formation, propagation and termination steps of the radical polymerization kinetics scheme. These first results may contribute to the application of real‐time monitoring of radical polymerization reactions employing low‐cost and robust TD‐NMR spectrometers. © 2018 Society of Chemical Industry 相似文献
6.
Slim Salhi Jihen Mahfoudh Souhir Abid Leonard‐Ionut Atanase Marcel Popa Christelle Delaite 《Polymer International》2020,69(11):1161-1168
A series of random polyesteramides (PEAs) with a range of molar composition from 90/10 to 50/50 were synthesized by direct melt polycondensation of ε‐caprolactone and l ‐alanine. Their structure was fully characterized by Fourier transform IR and NMR spectroscopy. The resulting copolymers are completely amorphous with the exception of PEA‐90/10 which possesses a semicrystalline structure. These PEAs present increasing glass transition temperatures at increasing l ‐alanine contents and exhibit fairly good thermal stability with 10% mass loss temperatures reaching 315 °C. © 2020 Society of Industrial Chemistry 相似文献
7.
Dr. Vlastimil Jirasko Dr. Nils-Alexander Lakomek Dr. Susanne Penzel Dr. Marie-Laure Fogeron Prof. Dr. Ralf Bartenschlager Prof. Dr. Beat H. Meier Dr. Anja Böckmann 《Chembiochem : a European journal of chemical biology》2020,21(10):1453-1460
Proton-detected 100 kHz magic-angle-spinning (MAS) solid-state NMR is an emerging analysis method for proteins with only hundreds of microgram quantities, and thus allows structural investigation of eukaryotic membrane proteins. This is the case for the cell-free synthesized hepatitis C virus (HCV) nonstructural membrane protein 4B (NS4B). We demonstrate NS4B sample optimization using fast reconstitution schemes that enable lipid-environment screening directly by NMR. 2D spectra and relaxation properties guide the choice of the best sample preparation to record 2D 1H-detected 1H,15N and 3D 1H,13C,15N correlation experiments with linewidths and sensitivity suitable to initiate sequential assignments. Amino-acid-selectively labeled NS4B can be readily obtained using cell-free synthesis, opening the door to combinatorial labeling approaches which should enable structural studies. 相似文献
8.
合成了具有介孔-大孔双模型分级结构的无定形硅-铝催化剂,利用硅和铝核的固体魔角核磁共振谱,考察了合成样品中硅和铝结构上的原子特征. 相似文献
9.
This work examines the correlation between the 1H‐NMR T2 relaxation constant and the mechanical properties of aged crosslinked polyolefin cable insulation. T2 experiments on unswollen samples could not differentiate between unaged and highly aged materials; all exhibited 1H T2 constants of approximately 0.5 ms. To accentuate the effects of aging, samples were swollen in various solvents. Unaged samples had T2 values of approximately 15 ms in good solvents. With thermal aging, T2 values decreased as the ultimate tensile elongation decreased. However, the correlation between T2 and elongation differed for samples irradiated with high‐energy radiation and for materials aged above versus below the crystalline melting temperature. © 2003 Wiley Periodicals, Inc. J Appl Polym Sci 90: 2578–2582, 2003 相似文献
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