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https://www.readbyqxmd.com/read/28641222/theoretical-evaluation-on-selective-adsorption-characteristics-of-alkali-metal-based-sorbents-for-gaseous-oxidized-mercury
#1
Hongjian Tang, Yufeng Duan, Chun Zhu, Tianyi Cai, Chunfeng Li, Liang Cai
Alkali metal-based sorbents are potential for oxidized mercury (Hg(2+)) selective adsorption but show hardly effect to elemental mercury (Hg(0)) in flue gas. Density functional theory (DFT) was employed to investigate the Hg(0) and HgCl2 adsorption mechanism over alkali metal-based sorbents, including calcium oxide (CaO), magnesium oxide (MgO), potassium chloride (KCl) and sodium chloride (NaCl). Hg(0) was found to weakly interact with CaO (001), MgO (001), KCl (001) and NaCl (001) surfaces while HgCl2 was effectively adsorbed on top-O and top-Cl sites...
June 12, 2017: Chemosphere
https://www.readbyqxmd.com/read/28640808/transmembrane-helical-interactions-in-the-cftr-channel-pore
#2
Jhuma Das, Andrei A Aleksandrov, Liying Cui, Lihua He, John R Riordan, Nikolay V Dokholyan
Mutations in the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) gene affect CFTR protein biogenesis or its function as a chloride channel, resulting in dysregulation of epithelial fluid transport in the lung, pancreas and other organs in cystic fibrosis (CF). Development of pharmaceutical strategies to treat CF requires understanding of the mechanisms underlying channel function. However, incomplete 3D structural information on the unique ABC ion channel, CFTR, hinders elucidation of its functional mechanism and correction of cystic fibrosis causing mutants...
June 22, 2017: PLoS Computational Biology
https://www.readbyqxmd.com/read/28640765/imaging-approaches-for-contact-lens-deposition
#3
Shyam Panthi, Jason J Nichols
Deposition on contact lenses (CLs) starts quickly after their application to the ocular surface. Deposits may be composed of tear film components or other extraneous substances. These deposits have been related to various adverse conditions of the eye, leading to reduced biocompatibility between the CLs and the ocular surface. Analysis of these deposits is essential to better elucidate the relationship between these deposits and their adverse reactions so that better methods of increasing biocompatibility can be developed...
July 2017: Eye & Contact Lens
https://www.readbyqxmd.com/read/28636683/the-maximum-predicted-content-of-cation-vacancies-in-inorganic-and-organic-inorganic-perovskites-the-role-of-the-tolerance-factor
#4
D H Ji, S L Wang, X Z Ge, Q Q Zhang, C M Zhang, Z W Zeng, Y Bai
The maximum content of cation vacancies in perovskites determines the maximum adjustment to the physical properties. By using the classical criterion of the tolerance factor, we put forward a new method to obtain the maximum content of cation vacancies in perovskites. The effective ionic radius was calculated using the weighted average method, and the limit of tolerance factors was used to determine the maximum value of the cation vacancies. The calculated results of the La1-xMnO3 and La0.75Sr0.25Mn1-yO3 materials coincide with experimental results...
June 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28636374/correction-to-rate-coefficients-of-the-hcl-oh-%C3%A2-cl-h2o-reaction-from-ring-polymer-molecular-dynamics
#5
Junxiang Zuo, Yongle Li, Hua Guo, Daiqian Xie
No abstract text is available yet for this article.
June 21, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28636364/charge-shift-corrected-electronegativities-and-the-effect-of-bond-polarity-and-substituents-on-covalent-ionic-resonance-energy
#6
Andrew M James, Croix J Laconsay, John Morrison Galbraith
Bond dissociation energies and resonance energies for HnA-BHm molecules (A, B = H, C, N, O, F, Cl, Li, and Na) have been determined in order to re-evaluate the concept of electronegativity in the context of modern valence bond theory. Following Pauling's original scheme, and using the rigorous definition of the covalent-ionic resonance energy provided by the breathing orbital valence bond method, we have derived a charge-shift corrected electronegativity scale for H, C, N, O, F, Cl, Li, and Na. Atomic charge shift character is defined using a similar approach resulting in values of 0...
June 21, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28636358/transferable-atom-centered-potentials-for-the-correction-of-basis-set-incompleteness-errors-in-density-functional-theory
#7
Alberto Otero-de-la-Roza, Gino A DiLabio
Recent progress in the accurate calculation of non-covalent interactions has enabled density-functional theory (DFT) to model systems relevant in biological and supramolecular chemistry. The application of DFT methods using atom-centered Gaussian basis sets to large systems is limited by the number of basis functions required to accurately model thermochemistry and, in particular, weak intermolecular interactions. Basis-set incompleteness error (BSIE) arising from the use of incomplete basis sets leads to erroneous intermolecular energies, bond dissociation energies, and structures...
June 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28636353/synthesis-of-8-substituted-analogues-of-cyclic-adp-4-thioribose-and-their-unexpected-identification-as-ca2-mobilizing-full-agonists
#8
Satoshi Takano, Takayoshi Tsuzuki, Takashi Murayama, Tomoshi Kameda, Yasuhiro Kumaki, Takashi Sakurai, Hayato Fukuda, Mizuki Watanabe, Mitsuhiro Arisawa, Satoshi Shuto
A series of 8-substituted analogues of cyclic ADP-4-thioribose (cADPtR, 3), which is a stable equivalent of Ca2+-mobilizing second messenger cyclic ADP-ribose (cADPR, 1), were designed as potential pharmacological tools for the studies on cADPR-modulated Ca2+ signaling pathways. These 8-amino analogue (8-NH2-cADPtR, 4), 8-azido analogue (8-N3-cADPtR, 5), and 8-chloro analogue (8-Cl-cADPtR, 6) were efficiently synthesized, where the stereoselective N1-β-thioribosyladenine-ring closure reaction via an α/β-equilibrium of the 1-aminothioribose derivative and construction of the characteristic 18-membered pyrophosphate ring by Ag+-promoted activation of a phenyl phosphorothioate-type substrate were the two key steps...
June 21, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28636148/magneto-structural-characterization-of-oxalamide-dihalo-bridged-copper-dimers-intra-and-interdimer-interactions-studied-by-single-crystal-esr-spectroscopy
#9
Dijana Zilic, Debdeep Maity, Mario Cetina, Kresimir Molcanov, Zoran Dzolic, Mirta Herak
The detailed single crystal electron spin resonance (ESR) analysis of oxalamide complexes with halogen-bridged copper dimers, supported by X-ray, magnetic susceptibility and powder ESR studies, is reported. Four complexes with two different ligands were synthesized: [CuLA(μ-X)]₂ and [CuLV(μ-X)]₂, where LA = N-(L-alanine methyl ester)-N'-((2-pyridine-2-yl)methyl)oxalamide and LV=N-(L-valine methyl ester)-N'-((2-pyridine-2-yl)methyl)oxalamide, while X=Cl or Br. X-ray analysis shows that geometry at each copper(II) ion is square pyramidal while two pyramids share one base-to-apex edge with parallel basal planes...
June 21, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28636113/linking-re-i-and-pt-ii-chromophores-with-aminopyridines-a-simple-route-to-achieve-a-complicated-photophysical-behavior
#10
Igor O Koshevoy, Kristina S Kisel, Alexei S Melnikov, Elena V Grachova, Pipsa Hirva, Sergey P Tunik
The bifunctional aminopyridine ligands H2N-(CH2)n-4-C5H4N (n = 0, L1; 1, L2; 2, L3) have been utilized for the preparation of rhenium complexes [Re(phen)(CO)3(L1-L3)]+ (1-3). 2 and 3 with NH2-coordinated L2/L3 were coupled with cycloplatinated motifs {Pt(ppy)Cl} and {Pt(dpyb)}+ to give the bimetallic species [Re(phen)(CO)3(μ-L2/L3)Pt(ppy)Cl]+ (4, 6) and [Re(phen)(CO)3(μ-L2/L3)Pt(dpyb)]2+ (5, 7). In solution, complexes 4 and 6 show 3MLCT {Re}-based emission at 298 K, which changes the parentage to 3IL(ppy) state at 77 K...
June 21, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28634761/unveiling-the-compositional-variety-of-cardiolipins-in-rhodobacter-sphaeroides-by-liquid-chromatography-with-electrospray-ionization-and-multistage-collision-induced-dissociation-mass-spectrometry
#11
Sara Granafei, Ilario Losito, Massimo Trotta, Angela Agostiano, Francesco Palmisano, Tommaso R I Cataldi
Cardiolipins (CL) contained in the lipid extracts of the photosynthetic bacterium Rhodobacter sphaeroides (strain R26) were systematically characterized by reversed-phase liquid chromatography coupled to electrospray ionization mass spectrometry, performed in single (MS), tandem (MS/MS) and sequential (MS(3)) modes using a linear ion trap mass spectrometer. The total number of carbon atoms and C=C bonds of each CL and, subsequently, those related to each of the constituting phosphatidic acid (PA) units, along with the location of the latter on the central glycerol backbone, were inferred from MS and MS/MS data, respectively...
June 20, 2017: Analytical and Bioanalytical Chemistry
https://www.readbyqxmd.com/read/28634406/enhancing-kcc2-function-counteracts-morphine-induced-hyperalgesia
#12
Francesco Ferrini, Louis-Etienne Lorenzo, Antoine G Godin, Miorie Le Quang, Yves De Koninck
Morphine-induced hyperalgesia (MIH) is a severe adverse effect accompanying repeated morphine treatment, causing a paradoxical decrease in nociceptive threshold. Previous reports associated MIH with a decreased expression of the Cl(-) extruder KCC2 in the superficial dorsal horn (SDH) of the spinal cord, weakening spinal GABAA/glycine-mediated postsynaptic inhibition. Here, we tested whether the administration of small molecules enhancing KCC2, CLP257 and its pro-drug CLP290, may counteract MIH. MIH was typically expressed within 6-8 days of morphine treatment...
June 20, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28634110/pharmacological-rescue-of-ductal-cftr-rescue-pancreatic-and-salivary-glands-acinar-cells-and-tissue-function-in-mouse-models-of-autoimmune-diseases
#13
Mei Zeng, Mitchell Szymczak, Malini Ahuja, Changyu Zheng, Hongen Yin, William Swaim, John A Chiorini, Robert J Bridges, Shmuel Muallem
BACKGROUND & AIMS: Sjögren's syndrome and autoimmune pancreatitis (AIP) are disorders with decreased function of salivary, lacrimal glands, and the exocrine pancreas. NOD/ShiLTJ mice and mice transduced with the cytokine BMP6 develop Sjögren's syndrome and chronic pancreatitis and MRL/Mp mice are models of AIP. CFTR is a ductal Cl(-) channel essential for ductal fluid and HCO3(-) secretion. We used these models to ask: is CFTR expression altered in these diseases, does correction of CFTR correct gland function, and most notably, does correcting ductal function correct acinar function...
June 17, 2017: Gastroenterology
https://www.readbyqxmd.com/read/28633537/extensive-assessment-of-blood-glucose-monitoring-during-postprandial-period-and-its-impact-on-closed-loop-performance
#14
Lyvia Biagi, Arthur Hirata Bertachi, Ignacio Conget, Carmen Quirós, Marga Giménez, F Javier Ampudia-Blasco, Paolo Rossetti, Jorge Bondia, Josep Vehí
BACKGROUND: Closed-loop (CL) systems aims to outperform usual treatments in blood glucose control and continuous glucose monitors (CGM) are a key component in such systems. Meals represents one of the main disturbances in blood glucose control, and postprandial period (PP) is a challenging situation for both CL system and CGM accuracy. METHODS: We performed an extensive analysis of sensor's performance by numerical accuracy and precision during PP, as well as its influence in blood glucose control under CL therapy...
June 1, 2017: Journal of Diabetes Science and Technology
https://www.readbyqxmd.com/read/28632421/novel-urushiol-derivatives-as-hdac8-inhibitors-rational-design-virtual-screening-molecular-docking-and-molecular-dynamics-studies
#15
Hao Zhou, Chengzhang Wang, Tao Deng, Ran Tao, Wenjun Li
Three series of novel urushiol derivatives were designed by introducing a hydroxamic acid moiety into the tail of an alkyl side chain and substituents with differing electronic properties or steric bulk onto the benzene ring and alkyl side chain. The compounds' binding affinity towards HDAC8 was screened by Glide docking. The highest-scoring compounds were processed further with molecular docking, MD simulations and binding free energy studies to analyze the binding modes and mechanisms. Ten compounds had Glide scores of -8...
June 20, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28631949/diffusion-tensor-imaging-tensor-shape-analysis-for-assessment-of-regional-white-matter-differences
#16
Dana M Middleton, Jonathan Y Li, Hui J Lee, Steven Chen, Patricia I Dickson, N Matthew Ellinwood, Leonard E White, James M Provenzale
Purpose The purpose of this study was to investigate a novel tensor shape plot analysis technique of diffusion tensor imaging data as a means to assess microstructural differences in brain tissue. We hypothesized that this technique could distinguish white matter regions with different microstructural compositions. Methods Three normal canines were euthanized at seven weeks old. Their brains were imaged using identical diffusion tensor imaging protocols on a 7T small-animal magnetic resonance imaging system...
January 1, 2017: Neuroradiology Journal
https://www.readbyqxmd.com/read/28631924/insight-into-the-bonding-mechanism-and-the-bonding-covalency-in-noble-gas-noble-metal-halides-an-nbo-nrt-investigation
#17
Guiqiu Zhang, Lei Fu, Hong Li, Xuchan Fan, De-Zhan Chen
The bonding between noble gas and noble metal halide like hydrogen bonding (H-bonding) motivates us to investigate the bonding mechanism and the bonding covalency in NgMX (Ng = He, Ne, Ar, Kr, Xe, Rn; M = Cu, Ag, Au; X = F, Cl, Br, I) complexes using Natural Bond Orbital (NBO) and Natural Resonance Theory (NRT) methods. In this study, we introduce the new resonance bonding model in H-bonding into NgMX bonding. We provide strong evidence for resonance bonding involving two important resonance structures: Ng: M-X ↔ Ng(+)-M :X(-) in each of NgMX complexes, originating in the nNg→σ*MX hyperconjugative interaction...
June 20, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28631892/water-mediated-structural-transformations-of-cu-ii-5-halonicotinates-coordination-networks-with-distinct-mechanisms
#18
Cheng-Peng Li, Hang Zhou, Yue Ju, Miao Du
Currently, no unequivocal evidence is given for elucidation of "black box" during the structural transformations of dynamic crystalline materials. Here, we have revealed three types of mechanisms for such transformations via X-ray diffraction and optical microscopy, namely, single-crystal to single-crystal (SC-SC) as well as "core-to-core" and "core-on-shell" processes. As confirmed by the time-lapse optical microscopy, the latter two cases can be properly ascribed as partial recrystallization processes, while the former one is a continuous process with two different crystal lattices simultaneously kept in one single crystal...
June 20, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28631852/silver-i-clusters-with-carba-closo-dodecaboranylethynyl-ligands-synthesis-structure-and-phosphorescence
#19
Michael Hailmann, Natalia Wolf, Rebecca Renner, Benjamin Hupp, Andreas Steffen, Maik Finze
Salts of anionic silver(I) clusters with the carba-closo-dodecaboranylethynyl ligand were obtained from {Ag2(12-C≡C-closo-1-CB11H11)}n (1), selected pyridines, and [Et4N]Cl or [Ph4P]Br. Salts of octahedral silver(I) clusters [Et4N]2[Ag6(12-C≡C-closo-1-CB11H11)4(4-X-C5H5N)x] were formed with pyridine (x = 8, 5), 4-methylpyridine (x = 8, 6), and 4-cyanopyridine (x = 10, 7). In contrast, 3,5-lutidine (3,5-Me2Py) did not result in salts of dianionic clusters, even in the presence of an excess of [Et4N]Cl or [Ph4P]Br, but in salts of monoanionic AgI7 clusters, [Et4N][Ag7(12-C≡C-closo-1-CB11H11)4(3,5-Me2Py)9] (8) and [Ph4P][Ag7(12-C≡C-closo-1-CB11H11)4(3,5-Me2Py)13] (9)...
June 20, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28631793/organic-inorganic-macroion-coacervate-complexation
#20
Benxin Jing, Jie Qiu, Yingxi Zhu
Coacervate complexes that are liquid-liquid separated complex materials are often formed by stoichiometrically mixing oppositely charged polyelectrolytes in salted aqueous solution. Entropy-driven ion pairing, resulting from the release of counterions near polyelectrolytes, has been identified as the primary driving force for coacervate formation between oppositely charged polyelectrolytes, including proteins and DNA, in aqueous solution. In this work we have examined the complexation between net neutral zwitterionic poly(sulfobetaine methacrylate) (PSBMA) and inorganic polyoxometalate (POM) polyanions in LiCl aqueous solutions...
June 20, 2017: Soft Matter
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