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Vahid Sokhanvaran, Saeid Yeganegi
The quantum mechanics (QM) method and Grand Canonical Monte Carlo (GCMC) simulations were performed to study the effect of lithium cation doping on the adsorption and separation of CO2, CH4 and H2 on 2-fold interwoven metal-organic framework (MOF) Zn2(NDC)2(diPyNI). The second order Moller-Plesset (MP2) calculations on the (Li+-diPyNI) cluster model showed that the energetically most favorable lithium binding site is above the pyridine ring side and at a distance of 1.817 Å from the oxygen atom. The results revealed that the adsorption capacity of Zn2(NDC)2(diPyNI) for carbon dioxide is higher than that of hydrogen and methane at room temperature...
October 19, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Ivan Kozyryev, Louis Baum, Kyle Matsuda, John M Doyle
An experimentally feasible strategy for direct laser cooling of polyatomic molecules with six or more atoms is presented. Our approach relies on the attachment of a metal atom to a complex molecule, where it acts as an active photon cycling site. We describe a laser cooling scheme for alkaline earth monoalkoxide free radicals taking advantageof the phase space compression of a cryogenic buffer-gas beam. Possible applications are presented including laser cooling of chiral molecules and slowing of molecular beams using coherent photon processes...
October 19, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Di Shu, Ionel Simbotin, Robin Côté
We investigate the energy dependence of inelastic processes in systemswhich possess Efimov states. We consider the three-body recombinationrate $K_3$ where three free atoms interact to produce anatom--dimer pair, and the relaxation rate $K_{\rm rel}$where an atom quenches a weakly bound state of a dimernear an Efimov resonance to more deeply bound levels.Using a modelcapturing the key features of the Efimov problem, weidentify new energy regimes for $K_3$, namely the NTR (NearThreshold Resonance) regime behavior $E^{-2}$ for negativescattering lengths and the NTS (Near Threshold Suppression) regimebehavior $E^2$ for positive scattering lengths...
October 19, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Donato Belmonte, Carlo Gatti, Giulio Armando Ottonello, Pascal Richet, Marino Vetuschi Zuccolini
Thermodynamic and thermophysical properties of Na2SiO3 in the Cmc21 structural state are computed ab-initio using the hybrid B3LYP density functional method. The static properties at the athermal limit are first evaluated through a symmetry-preserving relaxation procedure. The thermodynamic properties that depend on vibrational frequencies viz, heat capacities, thermal expansion, thermal derivative of the bulk modulus, thermal correction to internal energy, enthalpy, Gibbs free energy, are then computed in the framework of quasi-harmonic approximation...
October 19, 2016: Journal of Physical Chemistry. A
Manuel J L F Rodrigues, Christiano J S de Matos, Yi Wei Ho, Hélder Peixoto, Rafael E P de Oliveira, Hsin-Yu Wu, Antonio H Castro Neto, José Viana-Gomes
Optical frequency conversion via the nonlinear effect of third harmonic generation is shown to be resonantly enhanced in few-layer black phosphorus. This feature is believed to be a consequence of exciton-related resonance, as the enhancement is strongly correlated with the observation of exciton-recombination photoluminescence. Few-layer thicknesses are obtained both via mechanical exfoliation and laser thinning.
October 18, 2016: Advanced Materials
Saeed Zavareh, Milad Mahdi, Soheyla Erfanian, Hamid Hashemi-Moghaddam
PURPOSE: Carrier-mediated drug delivery systems can be used to increase the intracellular concentration of drugs in cancerous cells, thereby improving drug biodistribution and minimizing unwanted side effects. This study aimed to investigate the effect of synthesized magnetic molecularly imprinted polydopamine for controlled doxorubicin (DOX) delivery in a breast adenocarcinoma model of BALB/c mice with an external magnetic field. METHODS: The synthesized DOX-imprinted polydopamine (DOX-IP) was characterized using Fourier transform infrared spectroscopy and scanning electron microscopy...
October 17, 2016: Cancer Chemotherapy and Pharmacology
Anna Mularski, Jonathan Wilksch, Eric Hanssen, Jian Li, Takehiro Tomita, Sacha James Pidot, Tim Stinear, Frances Separovic, Dick Strugnell
Atomic force microscopy measurements of capsule thickness revealed that that the wild-type Klebsiella pneumoniae AJ218 capsular polysaccharides were rearranged by exposure to colistin. The increase in capsule thickness measured near minimum inhibitory/bactericidal concentration (MIC/MBC) is consistent with the idea that colistin displaces the divalent cations that cross-bridge adjacent lipopolysaccharide (LPS) molecules through the capsule network. Cryo-electron microscopy demonstrated that the measured capsule thickness at near MIC/MBC of 1...
October 17, 2016: European Biophysics Journal: EBJ
Andrea Träger, Samuel A Pendergraph, Torbjörn Pettersson, Tobias Halthur, Tommy Nylander, Anna Carlmark, Lars Wågberg
In this study the wet adhesion between Layer-by-Layer (LbL) assembled films of triblock copolymer micelles was investigated. Through the LbL assembly of triblock copolymer micelles with hydrophobic, low glass transition temperature (Tg) middle blocks and ionic outer blocks, a network of energy dissipating polymer chains with electrostatic interactions serving as crosslinks can be built. Four triblock copolymers were synthesized through Atom Transfer Radical Polymerisation (ATRP). One pair had a poly(2-ethyl-hexyl methacrylate) middle block with cationic or anionic outer blocks...
October 18, 2016: Nanoscale
S Sheludiakov, J Ahokas, J Järvinen, D Zvezdov, L Lehtonen, O Vainio, S Vasiliev, D M Lee, V V Khmelenko
We report on a study of the exchange tunneling reaction D + HD → D2 + H in a pure solid HD matrix and in a D2 matrix with a 0.23% HD admixture at temperatures between 130 mK and 1.5 K. We found that the exchange reaction rates, kexHD ∼ 3 × 10(-27) cm(3) s(-1) in the pure HD matrix, and kexD2 = 9(4) × 10(-28) cm(3) s(-1) in the D2 matrix, are nearly independent of temperature within this range. This confirms the quantum tunnelling nature of these reactions, and their ability to proceed at temperatures down to absolute zero...
October 18, 2016: Physical Chemistry Chemical Physics: PCCP
Amir Mostafaei, Yashar Behnamian, Yuval L Krimer, Erica L Stevens, Jing Li Luo, Markus Chmielus
Powder bed binder jet printing (BJP) is an additive manufacturing method in which powder is deposited layer-by-layer and selectively joined in each layer with binder. The data presented here relates to the characterization of the as-received feedstock powder, BJP processing parameters, sample preparation and sintering profile ("Effect of solutionizing and aging on the microstructure and mechanical properties of powder bed binder jet printed nickel-based superalloy 625" (A. Mostafaei, Y. Behnamian, Y.L. Krimer, E...
December 2016: Data in Brief
Alessio Gambetta, Marco Cassinerio, Davide Gatti, Paolo Laporta, Gianluca Galzerano
Direct optical Frequency Comb Spectroscopy (DFCS) is proving to be a fundamental tool in many areas of science and technology thanks to its unique performance in terms of ultra-broadband, high-speed detection and frequency accuracy, allowing for high-fidelity mapping of atomic and molecular energy structure. Here we present a novel DFCS approach based on a scanning Fabry-Pérot micro-cavity resonator (SMART) providing a simple, compact and accurate method to resolve the mode structure of an optical frequency comb...
October 18, 2016: Scientific Reports
Xing Zhang, Mason Lai, Winston Chang, Iris Yu, Ke Ding, Jan Mrazek, Hwee L Ng, Otto O Yang, Dmitri A Maslov, Z Hong Zhou
The recent success in ribosome structure determination by cryoEM has opened the door to defining structural differences between ribosomes of pathogenic organisms and humans and to understand ribosome-targeting antibiotics. Here, by direct electron-counting cryoEM, we have determined the structures of the Leishmania donovani and human ribosomes at 2.9 Å and 3.6 Å, respectively. Our structure of the leishmanial ribosome elucidates the organization of the six fragments of its large subunit rRNA (as opposed to a single 28S rRNA in most eukaryotes, including humans) and reveals atomic details of a unique 20 amino acid extension of the uL13 protein that pins down the ends of three of the rRNA fragments...
October 18, 2016: Nature Communications
Lucjan Jerzykiewicz, Adam Sroka, Irena Majerz
The crystal structure of fenamic acid-acridine complex is determined by X-ray diffraction. The strong OHN hydrogen bond linking the complex components and other interactions responsible for packing of the molecules into a crystal are investigated within the Quantum Theory of Atom in Molecule theory. The crystal structure is compared with the structure optimized at B3LYP/6-311++G** level and with the theoretical structures optimized under systematically changed pressure. Analysis of the lattice constants, hydrogen bond lengths, and angles of the inter- and intramolecular hydrogen bond under compression is performed...
October 14, 2016: Journal of Pharmaceutical Sciences
Lei Zhang, Zhisong Huang, Dongdong Dai, Yansheng Xiao, Kecheng Lei, Shaoying Tan, Jiagao Cheng, Yufang Xu, Jianwen Liu, Xuhong Qian
By structure transformation of benzo[k,l]thioxanthene-naphthalimide derivatives (ND-S), a novel series of nonplanar thio-heterocyclic bisnaphthalimide derivatives are designed and synthesized. They display high molar absorptivity and large Stokes shifts. They are also heavy-atom-free photosensitizers with high singlet oxygen quantum yields of 0.75 and 0.82. Thus, these new structures based on the naphthalimide skeleton have great potential for singlet oxygen applications.
October 18, 2016: Organic Letters
Zheping Yuan, Chengguo Liu, Yiping Tian, Xuhui Zhang, Huaizhuang Ye, Lifeng Jin, Liansheng Ruan, Zhanhang Sun, Yimin Zhu
Magnesium (Mg) and calcium (Ca) are essential for numerous kinds of metabolisms in human body. To investigate the associations between Mg and Ca and the ratio of Ca to Mg (Ca/Mg) in whole blood with metabolic syndrome (MetS) in a Chinese population, a matched case-control study including 204 MetS patients and 204 healthy controls (aged 48-89) was carried out in 2011. MetS were diagnosed according to the criteria of Chinese Diabetes Society. Controls had no abnormal metabolic components and were matched with cases by age, gender and region...
October 18, 2016: Annals of Nutrition & Metabolism
Ana Amić, Zoran Marković, Jasmina M Dimitrić Marković, Svetlana Jeremić, Bono Lučić, Dragan Amić
Free radical scavenging and inhibitory potency against cyclooxygenase-2 (COX-2) by two abundant colon metabolites of polyphenols, i.e., 3-hydroxyphenylacetic acid (3-HPAA) and 4-hydroxyphenylpropionic acid (4-HPPA) were theoretically studied. Different free radical scavenging mechanisms are investigated in water and pentyl ethanoate as a solvent. By considering electronic properties of scavenged free radicals, hydrogen atom transfer (HAT) and sequential proton loss electron transfer (SPLET) mechanisms are found to be thermodynamically probable and competitive processes in both media...
September 23, 2016: Computational Biology and Chemistry
Diego G Ghiano, Agustina de la Iglesia, Nina Liu, Peter J Tonge, Héctor R Morbidoni, Guillermo R Labadie
A collection of 1,2,3-triazoles unsaturated fatty acid mimics were efficiently synthesized by click chemistry. The 1,4-disubstituted analogs prepared covered different alkyl chain lengths and triazole positions. The compounds were subsequently tested against Mycobacterium tuberculosis, being most of them active with some of the analogs displaying activity at micromolar concentration. The most potent member of the series has the triazole moiety on the C-2 position with a carbon chain of eight or ten carbon atoms...
September 28, 2016: European Journal of Medicinal Chemistry
Anji Anura, Debanjan Das, Mousumi Pal, Ranjan Rashmi Paul, Soumen Das, Jyotirmoy Chatterjee
Oral sub-mucous fibrosis (OSF), a potentially malignant disorder, exhibits extensive remodeling of extra-cellular matrix in the form of sub-epithelial fibrosis which is a possible sequel of assaults from different oral habit related irritants. It has been assumed that micro/nanobio-mechanical imbalance experienced in the oral mucosa due to fibrosis may be deterministic for malignant potential (7-13%) of this pathosis. Present study explores changes in mechanobiological attributes of sub-epithelial connective tissue of OSF and the normal counterpart...
September 20, 2016: Journal of the Mechanical Behavior of Biomedical Materials
Dhandeep Singh, Om Silakari
Series of benzotriazole derivatives were synthesized and evaluated for their Sodium hydrogen exchanger-1 inhibitory potential. All compounds inhibit Sodium hydrogen exchanger-1 in the in-vitro platelet swelling assay. This is perhaps the first report of NHE-1 inhibitory activity of benzotriazole. The 1-alkyl benzotriazole derivatives were found to be more active than the 2-alkyl isomers. The activity increases with increase in chain length of alkyl moiety. Potency increased from that of benzotriazole (IC50 = 192...
October 5, 2016: European Journal of Medicinal Chemistry
Xin-Yue Cheng, Yu-Huan Li, Sheng Tang, Xin Zhang, Yan-Xiang Wang, Sheng-Gang Wang, Jian-Dong Jiang, Ying-Hong Li, Dan-Qing Song
Twenty-eight new 12N-benzenesulfonyl matrinic butane and halogenated 12N-sulfonyl matrinic butane/ethane derivatives were designed, synthesized and evaluated for their anti-coxsakievirus activities against CVB3 taking compound 1 as the lead. SAR analysis indicated the introduction of a fluoro atom on the 1'-position might be helpful for keeping potency. Among them, compound 8a exhibited potential activities against all CVBs with IC50 ranging from 0.69 to 5.14 μM, suggesting a broad-spectrum anti-coxsackievirus B feature...
September 30, 2016: European Journal of Medicinal Chemistry
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