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https://www.readbyqxmd.com/read/27923202/structure-based-optimization-of-salt-bridge-network-across-the-complex-interface-of-ptpn4-pdz-domain-with-its-peptide-ligands-in-neuroglioma
#1
Xian Xiao, Qiang-Hua He, Li-Yan Yu, Song-Qing Wang, Yang Li, Hua Yang, Ai-Hua Zhang, Xiao-Hong Ma, Yu-Jie Peng, Bing Chen
The PTP non-receptor type 4 (PTPN4) is an important regulator protein in learning, spatial memory and cerebellar synaptic plasticity; targeting the PDZ domain of PTPN4 has become as attractive therapeutic strategy for human neuroglioma. Here, we systematically examined the complex crystal structures of PTPN4 PDZ domain with its known peptide ligands; a number of charged amino acid residues were identified in these ligands and in the peptide-binding pocket of PDZ domain, which can constitute a complicated salt-bridge network across the complex interface...
November 30, 2016: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/27923144/folic-acid-grafted-bovine-serum-albumin-decorated-graphene-oxide-an-efficient-drug-carrier-for-targeted-cancer-therapy
#2
Naxin Ma, Jing Liu, Wenxiu He, Zhonghao Li, Yuxia Luan, Yunmei Song, Sanjay Garg
Targeting drug carrier systems based on graphene oxide (GO) are of great interest, since it can selectively deliver anticancer drugs to tumor cells, and enhance therapeutic activities with minimized side effects. However, direct grafting target molecules on GO usually results in aggregation of physiological fluid, limiting its biomedical applications. Here, we propose a new strategy to construct targeting GO drug carrier using folic acid grafted bovine serum albumin (FA-BSA) as both the stabilizer and targeting agent...
November 29, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27923140/h2s-adsorption-onto-cu-zn-ni-nanoparticles-loaded-activated-carbon-and-ni-co-nanoparticles-loaded-%C3%AE-al2o3-optimization-and-adsorption-isotherms
#3
A Daneshyar, M Ghaedi, M M Sabzehmeidani, A Daneshyar
The nanocomposites based on copper, zinc and nickel were loaded on activated carbon (Cu-Zn-Ni-NPs-AC) and cobalt and nickel nanoparticles was loaded on γ-alumina (Ni-Co-NPs-γAl2O3) and applied for removal of hydrogen sulfide (H2S) from natural gas and their efficiency were compared. Cu-Zn-Ni/AC and Ni-Co/γ-Al2O3 was characterized using different techniques such as energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD) and field emission scanning electron microscopy (FE-SEM). The effects of variables such as amount of adsorbent, flow rate, temperature, pressure and volume of gas on H2S removal were examined and optimum values were found to be 0...
November 21, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27922684/excess-mechanical-stress-and-hydrogen-peroxide-remodel-extracellular-matrix-of-cultured-human-uterosacral-ligament-fibroblasts-by-disturbing-the-balance-of-mmps-timps-via-the-regulation-of-tgf%C3%A2-%C3%AE-1-signaling-pathway
#4
Qifan Zhang, Cheng Liu, Shasha Hong, Jie Min, Qing Yang, Ming Hu, Yang Zhao, Li Hong
The regulation of the extracellular matrix (ECM) by mechanical stress is of interest as the ECM is essential in the development of pelvic organ prolapse. In the present study, the effect of overexposure to mechanical stress on the ECM, and the probable underlying mechanisms in cultured human uterosacral ligament fibroblasts (hUSLFs), was explored. Mechanical stress has an effect on oxidation‑antioxidation products in parametrial ligament fibroblasts. Thus, hUSLFs were incubated with different concentrations of hydrogen peroxide to elucidate any potential interactions...
December 6, 2016: Molecular Medicine Reports
https://www.readbyqxmd.com/read/27922204/encapsulation-of-bimetallic-metal-nanoparticles-into-robust-zr-based-metal-organic-frameworks-evaluation-of-the-catalytic-potential-for-size-selective-hydrogenation
#5
Christoph Rösler, Stefano Dissegna, Victor Lopez Rechac, Max Kauer, Penghu Guo, Stuart Turner, Kevin Ollegott, Hirokazu Kobayashi, Tomokazu Yamamoto, Daniel Peeters, Yuemin Wang, Syo Matsumura, Gustaaf Van Tendeloo, Hiroshi Kitagawa, Martin Muhler, Francesc X Llabrés I Xamena, Roland A Fischer
The realization of metal NPs with bimetallic character and distinct composition for specific catalytic applications is an intensively studied field. Due to the synergy between metals, most of the bimetallic particles exhibit unique properties, only hardly provided by the individual monometallic counterparts. However, as small sized NPs possess high surface energy, agglomeration during catalytic reactions is favored. Sufficient stabilization can be achieved by confinement of NPs in porous support materials. In this sense, especially MOFs gained a lot of attention during the last years, however, encapsulation of bimetallic species remains challenging...
December 6, 2016: Chemistry: a European Journal
https://www.readbyqxmd.com/read/27922192/evidence-for-pipecolate-oxidase-in-mediating-protection-against-hydrogen-peroxide-stress
#6
Sathish Kumar Natarajan, Ezhumalai Muthukrishnan, Oleh Khalimonchuk, Justin L Mott, Donald F Becker
Pipecolate, an intermediate of the lysine catabolic pathway, is oxidized to Δ(1) -piperideine-6-carboxylate (P6C) by the flavoenzyme L-pipecolate oxidase (PIPOX). P6C spontaneously hydrolyzes to generate α-aminoadipate semialdehyde, which is then converted into α-aminoadipate acid by α-aminoadipatesemialdehyde dehydrogenase. L-pipecolate was previously reported to protect mammalian cells against oxidative stress. Here, we examined whether PIPOX is involved in the mechanism of pipecolate stress protection...
December 6, 2016: Journal of Cellular Biochemistry
https://www.readbyqxmd.com/read/27922018/non-thermal-hydrogen-atoms-in-the-terrestrial-upper-thermosphere
#7
Jianqi Qin, Lara Waldrop
Model predictions of the distribution and dynamical transport of hydrogen atoms in the terrestrial atmosphere have long-standing discrepancies with ultraviolet remote sensing measurements, indicating likely deficiencies in conventional theories regarding this crucial atmospheric constituent. Here we report the existence of non-thermal hydrogen atoms that are much hotter than the ambient oxygen atoms in the upper thermosphere. Analysis of satellite measurements indicates that the upper thermospheric hydrogen temperature, more precisely the mean kinetic energy of the atomic hydrogen population, increases significantly with declining solar activity, contrary to contemporary understanding of thermospheric behaviour...
December 6, 2016: Nature Communications
https://www.readbyqxmd.com/read/27921378/origin-of-the-excellent-performance-of-ru-on-nitrogen-doped-carbon-nanofibers-for-co2-hydrogenation-to-ch4
#8
Laura Roldán, Yanila Marco, Enrique García-Bordejé
Carbon materials have rarely been used as support for CO2 methanation, which is usually carried out using catalysts supported on metal oxides. Here, it is shown that Ru nanoparticles supported on nitrogen-doped carbon nanofibers (NCNF) provide competitive CH4 production rate and stability compared to Al2 O3 -supported catalysts. Contrary to the general belief about the inert nature of carbon supports, it is demonstrated that NCNF is a non-innocent spectator in CO2 methanation due to its ability to store a high amount of COad reaction intermediates...
December 6, 2016: ChemSusChem
https://www.readbyqxmd.com/read/27921368/competing-mechanisms-in-the-acetaldehyde-functionalization-of-positively-charged-hydrogenated-silicene
#9
Li-Kun Yang, Xia-Guang Zhang, Fang-Zu Yang, De-Yin Wu, Zhong-Qun Tian, Xiang-Yang Liu
Density functional theory calculations have been used to elucidate the mechanism of the addition reaction of acetaldehyde to the positively charged hydrogenated silicene (H-silicene). We find that the positively charged H-silicene plane could be partially restructured to form a vacant Si site, enabling a further nucleophilic addition reaction. After acetaldehyde molecule attached to the H-silicene plane, two competing pathways are involved in hydrogen abstraction process: a random reaction mechanism and a chain reaction mechanism...
December 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27921261/attempting-to-compensate-for-reduced-neuronal-nitric-oxide-synthase-protein-with-nitrate-supplementation-cannot-overcome-metabolic-dysfunction-but-rather-has-detrimental-effects-in-dystrophin-deficient-mdx-muscle
#10
Cara A Timpani, Adam J Trewin, Vanesa Stojanovska, Ainsley Robinson, Craig A Goodman, Kulmira Nurgali, Andrew C Betik, Nigel Stepto, Alan Hayes, Glenn K McConell, Emma Rybalka
Duchenne muscular dystrophy arises from the loss of dystrophin and is characterized by calcium dysregulation, muscular atrophy, and metabolic dysfunction. The secondary reduction of neuronal nitric oxide synthase (nNOS) from the sarcolemma reduces NO production and bioavailability. As NO modulates glucose uptake, metabolism, and mitochondrial bioenergetics, we investigated whether an 8-week nitrate supplementation regimen could overcome metabolic dysfunction in the mdx mouse. Dystrophin-positive control (C57BL/10) and dystrophin-deficient mdx mice were supplemented with sodium nitrate (85 mg/l) in drinking water...
December 5, 2016: Neurotherapeutics: the Journal of the American Society for Experimental NeuroTherapeutics
https://www.readbyqxmd.com/read/27921259/from-compact-to-string-the-role-of-secondary-and-tertiary-structure-in-charge-induced-unzipping-of-gas-phase-proteins
#11
Stephan Warnke, Waldemar Hoffmann, Jongcheol Seo, Erwin De Genst, Gert von Helden, Kevin Pagel
In the gas phase, protein ions can adopt a broad range of structures, which have been investigated extensively in the past using ion mobility-mass spectrometry (IM-MS)-based methods. Compact ions with low number of charges undergo a Coulomb-driven transition to partially folded species when the charge increases, and finally form extended structures with presumably little or no defined structure when the charge state is high. However, with respect to the secondary structure, IM-MS methods are essentially blind...
December 5, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27921106/quantum-and-classical-inter-cage-hopping-of-hydrogen-molecules-in-clathrate-hydrate-temperature-and-cage-occupation-effects
#12
Christian J Burnham, Zdenek Futera, Niall J English
Building on our previous work (J. Phys. Chem. C, 2016, 120, 16561), using an empirical model we run both classical and path-integral molecular dynamics simulations for a type II clathrate hydrate containing different amounts of guest H2 molecules from 1 to 5 molecules per large cage, with results presented at temperatures of 50, 100 K and 200 K. We present results for the density isosurfaces of the guest molecules at all different occupations and temperatures, showing how the density approaches the perfect tetrahedral structure which has been found for the n = 4 case in which each molecule sits on the vertex of a tetrahedron about the centre of each large cage...
December 6, 2016: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/27920934/crystal-structure-of-3-2-hy-droxy-eth-yl-2-methyl-sulfanyl-6-nitro-3h-benzimidazol-1-ium-chloride-monohydrate
#13
Akoun Abou, Siomenan Coulibali, Rita Kakou-Yao, T Jérémie Zoueu, A Jules Tenon
In the cation of the title hydrated molecular salt, C10H12N3O3S(+)·Cl(-)·H2O, the benzimidazolium ring system is almost planar (r.m.s. deviation = 0.006 Å) and the nitro group is inclined at an angle of 4.86 (9)° to this plane. In the crystal, C-H⋯O hydrogen bonds form centrosymmetric R2(2)(20) dimers and these are further aggregated through N-H⋯O and O-H⋯Cl hydrogen bonds involving the water mol-ecules and chloride anions. Aromatic π-π stacking inter-actions are also found between two parallel benzene rings or the benzene and imidazolium rings, with centroid-centroid distances of 3...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920933/crystal-structure-of-1-3-bis-3-tert-butyl-2-hy-droxy-5-methyl-benz-yl-1-3-diazinan-5-ol-monohydrate
#14
Augusto Rivera, Ingrid Miranda-Carvajal, Jaime Ríos-Motta, Michael Bolte
In the title hydrate, C28H42N2O3·H2O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intra-molecular O-H⋯N hydrogen bonds, each generating an S(6) ring motif. In the crystal, classical O-H⋯O hydrogen bonds connect the 1,3-diazinane and water mol-ecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920932/solvent-inclusion-in-the-crystal-structure-of-bis-adamantan-1-yl-methanaminium-chloride-1-4-dioxane-hemisolvate-monohydrate-explained-using-the-computed-crystal-energy-landscape
#15
Sharmarke Mohamed
Repeated attempts to crystallize 1-adamantane-methyl-amine hydro-chloride as an anhydrate failed but the salt was successfully crystallized as a solvate (2C11H20N(+)·2Cl(-)·0.5C4H8O2·H2O), with water and 1,4-dioxane playing a structural role in the crystal and engaging in hydrogen-bonding inter-actions with the cation and anion. Computational crystal-structure prediction was used to rationalize the solvent-inclusion behaviour of this salt by computing the solvent-accessible voids in the predicted low-energy structures for the anhydrate: the global lattice-energy minimum structure, which has the same packing of the ions as the solvate, has solvent-accessible voids that account for 3...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920931/crystal-structures-of-n-4-phenyl-thia-zol-2-yl-carbamo-thio-yl-benzamide-and-n-4-4-bromo-phen-yl-thia-zol-2-yl-carbamo-thio-yl-benzamide-from-synchrotron-x-ray-diffraction
#16
Ekaterina S Gantimurova, Alexander S Bunev, Kristina Yu Talina, Gennady I Ostapenko, Pavel V Dorovatovskii, Nikolai N Lobanov, Victor N Khrustalev
The title compounds, C17H13N3OS2, (I), and C17H12BrN3OS2, (II), are potential active pharmaceutical ingredients. Compound (I) comprises two almost planar fragments. The first is the central (carbamo-thio-yl)amide (r.m.s. deviation = 0.038 Å), and the second consists of the thia-zole and two phenyl rings (r.m.s. deviation = 0.053 Å). The dihedral angle between these planes is 15.17 (5)°. Unlike (I), compound (II) comprises three almost planar fragments. The first is the central N-(thia-zol-2-ylcarbamo-thio-yl)amide (r...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920930/crystal-structure-of-e-4-hy-droxy-n-3-meth-oxy-benzyl-idene-benzohydrazide
#17
Suchada Chantrapromma, Patcharawadee Prachumrat, Pumsak Ruanwas, Nawong Boonnak, Mohammad B Kassim
The title compound, C15H14N2O3, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit that differ in the orientation of the 3-meth-oxy-phenyl group with respect to the methyl-idenebenzohydrazide unit. The dihedral angles between the two benzene rings are 24.02 (10) and 29.30 (9)° in mol-ecules A and B, respectively. In mol-ecule A, the meth-oxy group is twisted slightly relative to its bound benzene ring, with a Cmeth-yl-O-C-C torsion angle of 14.2 (3)°, whereas it is almost co-planar in mol-ecule B, where the corresponding angle is -2...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920929/crystal-structure-of-methyl-4-4-hy-droxy-phen-yl-6-methyl-2-oxo-1-2-3-4-tetra-hydro-pyrimidine-5-carboxyl-ate-monohydrate
#18
Keshab M Bairagi, Katharigatta N Venugopala, Pradip Kumar Mondal, Bharti Odhav, Susanta K Nayak
The title hydrate, C13H14N2O4·H2O, crystallizes with two formula units in the asymmetric unit (Z' = 2). The dihedral angles between the planes of the tetra-hydro-pyrimidine ring and the 4-hy-droxy-phenyl ring and ester group are 86.78 (4) and 6.81 (6)°, respectively, for one mol-ecule and 89.35 (4) and 3.02 (4)° for the other. In the crystal, the organic mol-ecules form a dimer, linked by a pair of N-H⋯O hydrogen bonds. The hydroxy groups of the organic mol-ecules donate O-H⋯O hydrogen bonds to water mol-ecules...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920927/synthesis-and-crystal-structure-of-e-2-e-4-hy-droxynaphthalen-1-yl-methyl-idene-hydrazin-1-yl-methyl-sulfan-yl-methyl-idene-azanium-hydrogen-sulfate-monohydrate
#19
Oussama Nehar, Samira Louhibi, Leila Boukli-Hacene, Thierry Roisnel
In the title hydrated mol-ecular salt, C13H14N3S(+)·HSO4(-)·H2O, the protonation of the azomethine N atom in sulfuric acid medium involves the formation of the bis-ulfate anion. The mol-ecular structure of the cation is obtained from the thiol tautomer of thio-semicarbazone wherein the naphthalene moiety and the conjugation of the bonds contribute to the planarity of the mol-ecular skeleton. In the crystal, the cation, anion and water mol-ecule of crystallization are linked by a series of O-H⋯O and N-H⋯O hydrogen bonds, forming a three-dimensional network...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920926/crystal-structures-of-ethyl-2-4-4-iso-propyl-phen-yl-thia-zol-2-yl-phen-yl-carbamate-and-ethyl-2-4-3-nitro-phen-yl-thia-zol-2-yl-phen-yl-carbamate
#20
Elena V Sukhonosova, Sergey A Sokov, Gennady I Ostapenko, Alexander S Bunev, Pavel V Dorovatovskii, Yan V Zubavichus, Victor N Khrustalev
The title compounds, C21H22N2O2S (I) and C18H15N3O4S (II), are structural analogs of the alkaloid Thio-sporine B. Both mol-ecules adopt a near-planar V-shaped conformation, which is consolidated by intra-molecular N-H⋯N and C-H⋯O hydrogen bonds. The crystal structure of (I) consists of mlecular stacks along the a axis, in which the mol-ecules are linked to each other by π(S)⋯π(C) inter-actions. In the crystal of (II), mol-ecules are linked into chains by C-H⋯O hydrogen bonds and the chains are cross-linked into (100) sheets by π-π stacking inter-actions...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
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