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https://www.readbyqxmd.com/read/28647872/identification-and-characterization-of-intramolecular-%C3%AE-halo-interaction-in-d-0-complexes-a-theoretical-approach
#1
Tanay Debnath, Tamalika Ash, Subhendu Sarkar, Abhijit K Das
A mechanistic investigation to detect intramolecular M⋯X-C type interactions in d(0) neutral and cationic complexes was carried out through a benchmark study employing different density functional methods. As γ-halogen is involved in M⋯X-C type interactions, it is denoted as a γ-halo interaction and the respective conformers are designated as halo-conformers. By analyzing the geometrical parameters of halo-conformers, it was observed that, irrespective of the nature of the metal and the halogen, the Cγ-X bond distance increases compared to the usual C-X bond, which brings the M and X centers close enough to generate a weak interaction...
July 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28647864/bonding-of-composite-resins-to-peek-the-influence-of-adhesive-systems-and-air-abrasion-parameters
#2
Bogna Stawarczyk, Simon Taufall, Malgorzata Roos, Patrick R Schmidlin, Nina Lümkemann
OBJECTIVE: The objective of the study was to investigate the tensile bond strength (TBS) to polyaryletheretherketone (PEEK) after different pretreatment and conditioning methods. METHODS: Four hundred PEEK specimens were fabricated and allocated to the following air-abrasion methods (n 1 = 80/pretreatment): (i) 50 μm Al2O3 (0.05 MPa); (ii) 50 μm Al2O3 (0.35 MPa); (iii) 110 μm Al2O3 (0.05 MPa); (iv) 110 μm Al2O3 (0.35 MPa); and (v) Rocatec 110 μm (0...
June 24, 2017: Clinical Oral Investigations
https://www.readbyqxmd.com/read/28647571/adsorption-of-p-chlorophenol-on-three-amino-modified-hyper-cross-linked-resins
#3
Xiaomei Wang, Hebing Li, Jianhan Huang
Three amino-modified hyper-cross-linked resins (HCP-M, HCP-E, and HCP-D) were synthesized, and they were evaluated for adsorption of p-chlorophenol from aqueous solution. The results indicated that the uploading amounts of the amino groups on the three resins followed an order of HCP-M<HCP-E<HCP-D, while their Brunauer-Emmett-Teller surface area had an opposite order. The three resins were efficient for adsorption of p-chlorophenol from aqueous solution and hydrogen bonding was the main driving force for the adsorption...
June 19, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28647366/crystal-structure-of-the-crenarchaeal-exoiii-ap-endonuclease-sisexoiii-reveals-a-conserved-disulfide-bond-endowing-the-protein-with-thermostability
#4
Zhou Yan, Zenglin Yuan, Jinfeng Ni, Lichuan Gu, Yulong Shen
AP endonuclease recognizes and cleaves apurinic/apyrimidinic (AP) sites and plays a critical role in base excision repair. Many ExoIII and EndoIV family AP endonucleases have been characterized both biochemically and structurally in Eukaryote and Bacteria. However, relatively fewer have been studied in Euryarchaeota and there is no such report on an AP endonuclease from Crenarchaeota. Here we report, for the first time, the crystal structure of a crenarchaeal ExoIII AP endonuclease, SisExoIII, from Sulfolobus islandicus REY15A...
June 21, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28647242/effect-of-oxide-nanoparticles-on-the-morphology-and-fluidity-of-phospholipid-membranes-and-the-role-of-hydrogen-bonds
#5
Xiaoran Wei, Junchao Yu, Lei Ding, Jingtian Hu, Wei Jiang
Engineered oxide nanoparticles (NPs) are widely applied in insulators, catalyzers, paints, cosmetic products, textiles and semiconductors. Their attachment on cell membrane may lead to cytotoxicity. The effects of Al2O3, Fe2O3, SiO2, TiO2 and ZnO NPs on membrane integrity and fluidity were studied using giant or small unilamellar vesicles in this study. Al2O3 and SiO2 NPs disrupted the oppositely charged membrane, indicating the important role of electrostatic attraction. However, Fe2O3, TiO2 and ZnO NPs did not cause serious membrane disruption as Al2O3 and SiO2 NPs...
July 2017: Journal of Environmental Sciences (China)
https://www.readbyqxmd.com/read/28646975/impact-of-incredible-years%C3%A2-on-teacher-perceptions-of-parental-involvement-a-latent-transition-analysis
#6
Aaron M Thompson, Keith C Herman, Melissa A Stormont, Wendy M Reinke, Carolyn Webster-Stratton
The purpose of the present study was to examine the impact of the Incredible Years® Teacher Classroom Management (IY TCM) training on teacher perceptions of parental involvement. A cluster randomized design was used to assign 42 classroom teachers to either an IY TCM training (n=19) or a control condition (n=23). Teachers rated parental involvement (i.e., bonding with teacher, parental involvement at school) for the families of 805 low income students (IY TCM=504, control=301). A latent profile transition analysis framework was used to model the effect of IY TCM on teacher perceptions of parental involvement from pre to posttest...
June 2017: Journal of School Psychology
https://www.readbyqxmd.com/read/28646907/dimensions-of-social-capital-of-families-with-thalassemia-in-an-indigenous-population-in-tamil-nadu-india-a-qualitative-study
#7
Bharathi Palanisamy, Kalpana Kosalram, Vijayaprasad Gopichandran
BACKGROUND: Studies have shown that social capital is positively associated with health, and the association is context-based. Indigenous populations with poor access to health care largely depend on social capital for their health care needs. This study was conducted to explore the dimensions and types of social capital and its utilization by families with thalassemia for their health and well-being in an indigenous population in Tamil Nadu, India. METHODS: The participants in the study were parents who had children with thalassemia, belonged to an indigenous community in Tamil Nadu, were poor and marginalized, and had poor access to health care...
June 24, 2017: International Journal for Equity in Health
https://www.readbyqxmd.com/read/28646839/in-memoriam-professor-marcello-span%C3%A3-1954-2017
#8
Jens Peter Bonde, Aleksander Giwercman
No abstract text is available yet for this article.
2017: Roczniki Państwowego Zakładu Higieny
https://www.readbyqxmd.com/read/28646497/geometrical-principles-of-homomeric-%C3%AE-barrels-and-%C3%AE-helices-application-to-modelling-amyloid-protofilaments
#9
Steven Hayward, E James Milner-White
Examples of homomeric β-helices and β-barrels have recently emerged. Here we generalise the theory for the shear number in β-barrels to encompass β-helices and homomeric structures. We introduce the concept of the "β-strip", the set of parallel or antiparallel neighbouring strands, from which the whole helix can be generated giving it n-fold rotational symmetry. In this context the shear number is interpreted as the sum around the helix of the fixed register shift between neighbouring identical β-strips...
June 24, 2017: Proteins
https://www.readbyqxmd.com/read/28646490/manganese-catalyzed-c-h-functionalizations-involving-an-unexpected-heteroaryl-shift
#10
Magnus Rueping
A manganese catalyzed regio- and stereoselective hydroarylation of allenes is reported. The C-H functionalization protocol offers access to various alkenylated indoles with excellent yields. Moreover, a hydroarylation/cyclization cascade involving an unexpected C-N bond cleavage and aryl shift has been developed which provides a new synthetic approach to substituted pyrroloindolones.
June 24, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28646405/revealing-the-importance-of-linkers-in-k-series-oxime-reactivators-for-tabun-inhibited-ache-using-quantum-chemical-docking-and-smd-studies
#11
Shibaji Ghosh, Nellore Bhanu Chandar, Kalyanashis Jana, Bishwajit Ganguly
Inhibition of acetylcholinesterase (AChE) with organophosphorus compounds has a detrimental effect on human life. Oxime K203 seems to be one of the promising reactivators for tabun-inhibited AChE than (K027, K127, and K628). These reactivators differ only in the linker units between the two pyridinium rings. The conformational analyses performed with quantum chemical RHF/6-31G* level for K027, K127, K203 and K628 showed that the minimum energy conformers have different orientations of the active and peripheral pyridinium rings for these reactivator molecules...
June 23, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28646324/expression-purification-and-characterization-of-gmz2-10c-a-complex-disulphide-bonded-fusion-protein-vaccine-candidate-against-the-asexual-and-sexual-life-stages-of-the-malaria-causing-plasmodium-falciparum-parasite
#12
Ulrik H Mistarz, Susheel K Singh, Tam T T N Nguyen, Will Roeffen, Fen Yang, Casper Lissau, Søren M Madsen, Astrid Vrang, Régis W Tiendrebeogo, Ikhlaq H Kana, Robert W Sauerwein, Michael Theisen, Kasper D Rand
PURPOSE: Production and characterization of a chimeric fusion protein (GMZ2'.10C) which combines epitopes of key malaria parasite antigens: glutamate-rich protein (GLURP), merozoite surface protein 3 (MSP3), and the highly disulphide bonded Pfs48/45 (10C). GMZ2'.10C is a potential candidate for a multi-stage malaria vaccine that targets both transmission and asexual life-cycle stages of the parasite. METHODS: GMZ2'.10C was produced in Lactococcus lactis and purified using either an immunoaffinity purification (IP) or a conventional purification (CP) method...
June 23, 2017: Pharmaceutical Research
https://www.readbyqxmd.com/read/28646288/extremophilic-proteases-as-novel-and-efficient-tools-in-short-peptide-synthesis
#13
REVIEW
Aneta M Białkowska, Krzysztof Morawski, Tomasz Florczak
The objective of this review is to outline the crucial role that peptides play in various sectors, including medicine. Different ways of producing these compounds are discussed with an emphasis on the benefits offered by industrial enzyme biotechnology. This paper describes mechanisms of peptide bond formation using a range of proteases with different active site structures. Importantly, these enzymes may be further improved chemically and/or genetically to make them better suited for their various applications and process conditions...
June 23, 2017: Journal of Industrial Microbiology & Biotechnology
https://www.readbyqxmd.com/read/28646215/single-molecule-and-multiple-bond-characterization-of-catch-bond-associated-cytoadhesion-in-malaria
#14
Ying Bena Lim, Juzar Thingna, Jianshu Cao, Chwee Teck Lim
The adhesion of malaria infected red blood cells (iRBCs) to host endothelial receptors in the microvasculature, or cytoadhesion, is associated with severe disease pathology such as multiple organ failure and cerebral malaria. Malaria iRBCs have been shown to bind to several receptors, of which intercellular adhesion molecule 1 (ICAM-1) upregulation in brain microvasculature is the only one correlated to cerebral malaria. We utilize a biophysical approach to study the interactions between iRBCs and ICAM-1. At the single molecule level, force spectroscopy experiments reveal that ICAM-1 forms catch bond interactions with Plasmodium falciparum parasite iRBCs...
June 23, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28645637/antimicrobial-and-biological-activity-of-leachate-from-light-curable-pulp-capping-materials
#15
Maria Teresa Arias-Moliz, Cher Farrugia, Christie Y K Lung, Pierre Schembri Wismayer, Josette Camilleri
OBJECTIVES: Characterization of a number of pulp capping materials and assessment of the leachate for elemental composition, antimicrobial activity and cell proliferation and expression. METHODOLOGY: Three experimental light curable pulp-capping materials, Theracal and Biodentine were characterized by scanning electron microscopy, energy dispersive spectroscopy and X-ray diffraction. The elemental composition of the leachate formed after 24hours was assessed by inductively coupled plasma (ICP)...
June 20, 2017: Journal of Dentistry
https://www.readbyqxmd.com/read/28645226/the-fragile-spell-of-desire-a-functional-perspective-on-changes-in-sexual-desire-across-relationship-development
#16
Gurit E Birnbaum
The sexual behavioral system evolved to motivate reproductive acts by arousing sexual desire. Building on the idea that this system has also been "exploited" by evolutionary processes to promote enduring bonds between romantic partners, the present article introduces an integrative model that delineates the functional significance of sexual desire in relationship formation and maintenance. This model explains why individuals' sexual reaction to their partner is context-dependent, clarifying how changes in the nature of interdependence over the course of relationships alter the ways in which specific predictors of sexual desire tend to promote (or inhibit) desire and thereby affect relationship depth and stability...
June 1, 2017: Personality and Social Psychology Review
https://www.readbyqxmd.com/read/28645089/drug-resistance-mechanism-of-l10f-l10f-n88s-and-l90m-mutations-in-crf01_ae-hiv-1-protease-molecular-dynamics-simulations-and-binding-free-energy-calculations
#17
C S Vasavi, Ramasamy Tamizhselvi, Punnagai Munusami
HIV-1 protease plays a crucial role in viral replication and maturation, which makes it one of the most attractive targets for anti-retroviral therapy. The majority of HIV infections in developing countries are due to non-B subtype. Subtype AE is spreading rapidly and infecting huge population worldwide. The mutations in the active site of subtype AE directly impair the interactions with the inhibitor. The non-active site mutations influence the binding of the inhibitor indirectly and their resistance mechanism is not well understood...
June 8, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28644628/stereoelectronics-of-the-hydrogen-bond-induced-fluorescence-quenching-of-3-aminofluorenones-with-alcohols
#18
Isaac G Alty, Christopher John Abelt
Two derivatives of 3-amino-9-fluorenone (1) bearing one (2) and two methyl (3) groups flanking carbonyl group are prepared. Comparison of their photophysical properties show that all suffer efficient radiationless deactivation in the presence of alcohols. Preferential solvation studies with mono alcohols reveal that a single H-bonding interaction quenches the excited states of 1 and 2, but not that of 3. In contrast, a single molecule of ethylene glycol quenches all three. These results are interpreted in a quenching mechanism similar to one proposed by Inoue and coworkers, but where an out-of-plane H-bond with the carbonyl group gives rise to an emissive species, while an in-plane H-bond results in quenching...
June 23, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28644627/rhodium-iii-catalyzed-acylation-of-c-sp-3-h-bonds-with-cyclopropenones
#19
Lingheng Kong, Xukai Zhou, Youwei Xu, Xingwei Li
Rh(III)-catalyzed activation and acylation of sp(3) C-H bonds has been realized with diarylcyclopropenone as an acylating reagent. Both benzylic C-H in 8-methylquinolines and unactivated C-H in 2-alkylpyridines are applicable in this C-H acylation reaction, providing enones in good yields under redox-neutral conditions.
June 23, 2017: Organic Letters
https://www.readbyqxmd.com/read/28644626/2d-h-bond-network-as-the-topmost-skin-to-the-air-water-interface
#20
Simone Pezzotti, Daria Ruth Galimberti, Marie-Pierre Gaigeot
We provide a detailed description of the structure of water at the interface with the air (liquid-vapor LV interface) from state-of-the-art DFT-based molecular dynamics simulations. For the first time, a two-dimensional (2D) H-bond extended network has been identified and fully characterized, demonstrating that interfacial water is organized into a 2D sheet with H-bonds oriented parallel to the instantaneous surface and following its spatial and temporal oscillations. By analyzing the nonlinear vSFG (vibrational sum frequency generation) spectrum of the LV interface in terms of layer-by-layer signal, we demonstrate that the 2D water sheet is solely responsible for the spectral signatures, hence providing the interfacial 3...
June 23, 2017: Journal of Physical Chemistry Letters
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