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991.
Susumu Takahashi Dan G. Allen Jason Seifter Gerald Ramian Mark S. Sherwin Louis-Claude Brunel Johan van Tol 《Infrared Physics & Technology》2008,51(5):426-428
We describe the first free-electron laser (FEL)-based pulsed electron paramagnetic resonance (EPR) system designed to study spin dynamics and structure changes of proteins in aqueous solution with nano-second of time resolution. This novel approach opens up the possibility for high-power sub-THz and THz pulsed EPR spectroscopy. 相似文献
992.
993.
Ohne Zusammenfassung 相似文献
994.
995.
Polycrystalline K2.5Bi2.5Ti4O13 (I) is prepared by solid state reaction of KNO3, Bi2O3, and TiO2 (Al2O3 crucible, 750 °C, 16 h). 相似文献
996.
Patrick J. Fricke Jenna L. Stasko Dylan T. Robbins Alexander C. Gardner Jacqueline Stash Mark J. Ferraro Michael W. Fennie 《Tetrahedron letters》2017,58(48):4510-4513
Propargyl imidates derived from aromatic and aliphatic nitriles cyclize at room temperature in high yields when treated with a catalytic amount of copper (I) iodide. This 5-exo-dig process affords dihydrooxazoles which do not aromatize under the reaction conditions, and which are isolated without chromatography. Investigations of the reaction scope, subsequent functionalization of the reaction products, and preliminary mechanistic data are presented. 相似文献
997.
Computational study of fluoroquinolone binding to
and its applicability to future drug design 下载免费PDF全文
Fluoroquinolones are an important therapeutic class in the targeting of new and resistant bacterial infections. Fluoroquinolones bind to bacterial type II topoisomerase via a water‐Mg2+ bridge. However, binding to magnesium‐containing molecules outside of the target cells increases the minimum inhibitory concentration (MIC) and promotes drug resistance. As a result, fluoroquinolones are counter‐indicated with magnesium and multivalent metal cation containing drugs, such as antacids. The antibiotic efficacy of fluoroquinolones has also been shown to be pH dependent, as we show the effect of protonation state on magnesium binding. This work presents a systematic computational study of fluoroquinolones' magnesium‐binding properties. We use B3LYP density functional theory and triple‐zeta basis sets, to evaluate binding affinities. Complexation is predicted to be thermodynamically favorable at neutral and basic compared to acidic pH. The calculated complexation energies broadly capture experimental binding affinities, suggesting this is a valid approach for designing new fluoroquinolones with a target magnesium binding affinity. We also investigate the effect of chemical substitution at the carboxylic acid to help in the identification of potential new antibiotics based on the fluoroquinolone pharmacophore. 相似文献
998.
999.
Mark S. Oliver Kay Y. Blohowiak Reinhold H. Dauskardt 《Journal of Sol-Gel Science and Technology》2010,55(3):360-368
The mechanical reliability of hybrid films depends critically on their fracture properties which are controlled largely by
the film composition and molecular structure. We have investigated the adhesive and cohesive fracture properties of hybrid
films processed from 3-glycidoxypropyltrimethoxysilane (GPTMS) and tetra n-propoxyzirconium (TPOZ), for which the roles of molecular structure and composition have not been well established. The influences
of film Zr/GPTMS ratio, silane crosslinking, and substrate composition on fracture resistance were quantified in terms of
the critical strain energy release rate, GC Film fracture energy was found to increase, then decrease with increasing Zr/GPTMS ratio. Removal of the epoxy rings of GPTMS
from the film was found to drastically decrease the cohesive fracture energy of the film as well as the adhesive fracture
energy of the film/epoxy interface. Finally, films deposited on silicon had much higher fracture energies compared to those
deposited onto aluminum and titanium from identical sols. FTIR, XPS, and AFM were used to characterize the film structure
and fracture surfaces. The molecular-scale mechanisms responsible for the observed trends are discussed. These results provide
new insights into the interaction between the substrate chemistry, molecular structure, and mechanical reliability of hybrid
sol-gel films. 相似文献
1000.
John V. Hanna Dr. Kevin J. Pike Dr. Thibault Charpentier Dr. Thomas F. Kemp Dr. Mark E. Smith Prof. Bryan E. G. Lucier Robert W. Schurko Prof. Lindsay S. Cahill Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(10):3222-3239
A variable B0 field static (broadline) NMR study of a large suite of niobate materials has enabled the elucidation of high‐precision measurement of 93Nb NMR interaction parameters such as the isotropic chemical shift (δiso), quadrupole coupling constant and asymmetry parameter (CQ and ηQ), chemical shift span/anisotropy and skew/asymmetry (Ω/Δδ and κ/ηδ) and Euler angles (α, β, γ) describing the relative orientation of the quadrupolar and chemical shift tensorial frames. These measurements have been augmented with ab initio DFT calculations by using WIEN2k and NMR‐CASTEP codes, which corroborate these reported values. Unlike previous assertions made about the inability to detect CSA (chemical shift anisotropy) contributions from NbV in most oxo environments, this study emphasises that a thorough variable B0 approach coupled with the VOCS (variable offset cumulative spectroscopy) technique for the acquisition of undistorted broad (?1/2?+1/2) central transition resonances facilitates the unambiguous observation of both quadrupolar and CSA contributions within these 93Nb broadline data. These measurements reveal that the 93Nb electric field gradient tensor is a particularly sensitive measure of the immediate and extended environments of the NbV positions, with CQ values in the 0 to >80 MHz range being measured; similarly, the δiso (covering an approximately 250 ppm range) and Ω values (covering a 0 to approximately 800 ppm range) characteristic of these niobate systems are also sensitive to structural disposition. However, their systematic rationalisation in terms of the Nb? O bond angles and distances defining the immediate NbV oxo environment is complicated by longer‐range influences that usually involve other heavy elements comprising the structure. It has also been established in this study that the best computational method(s) of analysis for the 93Nb NMR interaction parameters generated here are the all‐electron WIEN2k and the gauge included projector augmented wave (GIPAW) NMR‐CASTEP DFT approaches, which account for the short‐ and long‐range symmetries, periodicities and interaction‐potential characteristics for all elements (and particularly the heavy elements) in comparison with Gaussian 03 methods, which focus on terminated portions of the total structure. 相似文献