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https://www.readbyqxmd.com/read/28640522/defective-tungsten-oxide-hydrate-nanosheets-for-boosting-aerobic-coupling-of-amines-synergistic-catalysis-by-oxygen-vacancies-and-br%C3%A3-nsted-acid-sites
#1
Ning Zhang, Xiyu Li, Yifei Liu, Ran Long, Mengqiao Li, Shuangming Chen, Zeming Qi, Chengming Wang, Li Song, Jun Jiang, Yujie Xiong
Adsorption and activation of molecules on a surface holds the key to heterogeneous catalysis toward aerobic oxidative reactions. To achieve high catalytic activities, a catalyst surface should be rationally tailored to interact with both organic substrates and oxygen molecules. Here, a facile bottom-up approach to defective tungsten oxide hydrate (WO3 ·H2 O) nanosheets that contain both surface defects and lattice water is reported. The defective WO3 ·H2 O nanosheets exhibit excellent catalytic activity for aerobic coupling of amines to imines...
June 22, 2017: Small
https://www.readbyqxmd.com/read/28628631/computational-explanation-for-bioactivation-mechanism-of-targeted-anticancer-agents-mediated-by-cytochrome-p450s-a-case-of-erlotinib
#2
Chun-Zhi Ai, Yong Liu, Wei Li, De-Meng Chen, Xin-Xing Zhu, Ya-Wei Yan, Du-Chu Chen, Yi-Zhou Jiang
EGFR inhibitors, even with therapeutics superiorities in anticancer, can cause idiosyncratic pulmonary and hepatic toxicities that are associated with the reactive electrophile bioactivated by Cytochrome P450s (P450s). Until now, neither has the electrophilic intermediate been caught experimentally, nor has the subtle mechanism been declared. Herein, the underlying mechanism of bioactivation mediated by P450s was explored by DFT calculations for a case of EGFR inhibitor, Erlotinib. Based on the calculation and analysis, we suggest that with other metabolites, reactive electrophiles of Erlotinib: epoxide and quinine-imine, can be generated by several steps along the oxidative reaction pathway...
2017: PloS One
https://www.readbyqxmd.com/read/28625787/structural-snapshots-and-loop-dynamics-along-the-catalytic-cycle-of-glycosyltransferase-gpgs
#3
David Albesa-Jové, Javier Romero-García, Enea Sancho-Vaello, F-Xabier Contreras, Ane Rodrigo-Unzueta, Natalia Comino, Ana Carreras-González, Pedro Arrasate, Saioa Urresti, Xevi Biarnés, Antoni Planas, Marcelo E Guerin
Glycosyltransferases (GTs) play a central role in nature. They catalyze the transfer of a sugar moiety to a broad range of acceptor substrates. GTs are highly selective enzymes, allowing the recognition of subtle structural differences in the sequences and stereochemistry of their sugar and acceptor substrates. We report here a series of structural snapshots of the reaction center of the retaining glucosyl-3-phosphoglycerate synthase (GpgS). During this sequence of events, we visualize how the enzyme guides the substrates into the reaction center where the glycosyl transfer reaction takes place, and unveil the mechanism of product release, involving multiple conformational changes not only in the substrates/products but also in the enzyme...
May 26, 2017: Structure
https://www.readbyqxmd.com/read/28621954/van-der-waals-contribution-to-the-relative-stability-of-aqueous-zn-2-coordination-states
#4
Manoj Ducher, Fabio Pietrucci, Etienne Balan, Guillaume Ferlat, Lorenzo Paulatto, Marc Blanchard
Many properties of aqueous cations depend on their coordination state. However, the lack of long-range order and the dynamic character of aqueous solutions make it difficult to obtain information beyond average coordination parameters. A thorough understanding of the molecular scale environment of aqueous cations usually requires a combination of experimental and theoretical approaches. In the case of Zn(2+), significant discrepancies occur among theoretical investigations based on first-principles molecular-dynamics (FPMD) or free-energy calculations, although experimental data consistently point to a dominant hexaaquo-zinc complex (Zn[H2O]6)(2+) in pure water...
June 16, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28618231/a-high-resolution-study-of-dynamic-changes-of-ce2o3-and-ceo2-nanoparticles-in-complex-environmental-media
#5
Ruth Corrin Merrifield, Kenton P Arkill, Richard E Palmer, Jamie R Lead
Ceria nanoparticles (NPs) rapidly and easily cycle between Ce(III) and Ce(IV) oxidation states, making them prime candidates for commercial and other applications. Increased commercial use has resulted in increased discharge to the environment and increased associated risk. Once in complex media such as environmental waters or toxicology exposure media, the same redox transformations can occur, causing altered behavior and effects compared to the pristine NPs. This study used high resolution scanning transmission electron microscopy and electron energy loss spectroscopy to investigate changes in structure and oxidation state of small, polymer-coated ceria suspensions in complex media...
June 15, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28613239/time-frequency-analysis-of-non-stationary-biological-signals-with-sparse-linear-regression-based-fourier-linear-combiner
#6
Yubo Wang, Kalyana C Veluvolu
It is often difficult to analyze biological signals because of their nonlinear and non-stationary characteristics. This necessitates the usage of time-frequency decomposition methods for analyzing the subtle changes in these signals that are often connected to an underlying phenomena. This paper presents a new approach to analyze the time-varying characteristics of such signals by employing a simple truncated Fourier series model, namely the band-limited multiple Fourier linear combiner (BMFLC). In contrast to the earlier designs, we first identified the sparsity imposed on the signal model in order to reformulate the model to a sparse linear regression model...
June 14, 2017: Sensors
https://www.readbyqxmd.com/read/28598631/thermally-activated-tunneling-transition-in-a-photoswitchable-single-molecule-electrical-junction
#7
Na Xin, Chuancheng Jia, Jinying Wang, Shuopei Wang, Mingliang Li, Yao Gong, Guangyu Zhang, Daoben Zhu, Xuefeng Guo
Exploring the charge transport process in molecular junctions is essential to the development of molecular electronics. Here, we investigate the temperature-dependent charge transport mechanism of carbon electrode-diarylethene single-molecule junctions, which possess photocontrollable molecular orbital energy levels due to reversible photoisomerization of individual diarylethenes between open and closed conformations. Both the experimental results and theoretical calculations consistently demonstrate that the vibronic coupling (thermally activated at the proper temperature) drives the transition of charge transport in the junctions from coherent tunneling to incoherent transport...
June 9, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28597191/theoretical-analysis-of-the-binding-of-iron-iii-protoporphyrin-ix-to-4-methoxyacetophenone-thiosemicarbazone-via-dft-d3-mep-qtaim-nci-elf-and-lol-studies
#8
Nyiang Kennet Nkungli, Julius Numbonui Ghogomu
Thiosemicarbazones display diverse pharmacological properties, including antimalarial activities. Their pharmacological activities have been studied in depth, but little of this research has focused on their antimalarial mode of action. To elucidate this antimalarial mechanism, we investigated the nature of the interactions between iron(III) protoporphyrin IX (Fe(III)PPIX) and the thione-thiol tautomers of 4-methoxyacetophenone thiosemicarbazone (MAPTSC). Dispersion-corrected density functional theory (DFT-D3), the quantum theory of atoms in molecules (QTAIM), the noncovalent interaction (NCI) index, the electron localization function (ELF), the localized orbital locator (LOL), and thermodynamic calculations were employed in this work...
July 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28587814/motion-energy-analysis-reveals-altered-body-movement-in-youth-at-risk-for-psychosis
#9
Derek J Dean, Alayna T Samson, Raeana Newberry, Vijay A Mittal
BACKGROUND: Growing evidence suggests that movement abnormalities occur prior to the onset of psychosis. Innovations in technology and software provide the opportunity for a fine-tuned and sensitive measurement of observable behavior that may be particularly useful to detecting the subtle movement aberrations present during the prodromal period. METHODS: In the present study, 54 youth at ultrahigh risk (UHR) for psychosis and 62 healthy controls participated in structured clinical interviews to assess for an UHR syndrome...
June 3, 2017: Schizophrenia Research
https://www.readbyqxmd.com/read/28580048/probing-transient-valence-orbital-changes-with-picosecond-valence-to-core-x-ray-emission-spectroscopy
#10
Anne Marie March, Tadesse A Assefa, Christina Boemer, Christian Bressler, Alexander Britz, Michael Diez, Gilles Doumy, Andreas Galler, Manuel Harder, Dmitry Khakhulin, Zoltán Németh, Mátyás Pápai, Sebastian Schulz, Stephen H Southworth, Hasan Yavaş, Linda Young, Wojciech Gawelda, György Vankó
We probe the dynamics of valence electrons in photoexcited [Fe(terpy)2](2+) in solution to gain deeper insight into the Fe-ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making it a powerful technique for molecular studies in a wide variety of environments. A picosecond-time-resolved measurement of the complete 1s X-ray emission spectrum captures the transient photoinduced changes and includes the weak valence-to-core (vtc) emission lines that correspond to transitions from occupied valence orbitals to the nascent core-hole...
February 9, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28578581/kinetically-controlled-coassembly-of-multichromophoric-peptide-hydrogelators-and-the-impacts-on-energy-transport
#11
Herdeline Ann M Ardoña, Emily R Draper, Francesca Citossi, Matthew Wallace, Louise C Serpell, Dave J Adams, John D Tovar
We report a peptide-based multichromophoric hydrogelator system, wherein π-electron units with different inherent spectral energies are spatially controlled within peptidic 1D-nanostructures to create localized energy gradients in aqueous environments. This is accomplished by mixing different π-conjugated peptides prior to initiating self-assembly through solution acidification. We can vary the kinetics of the assembly and the degree of self-sorting through the choice of acidification trigger. The hydrolysis of glucono-δ-lactone (GdL) provides a slow pH drop that allows for stepwise triggering of peptide components into essentially self-sorted nanostructures based on subtle pKa differences, while HCl addition leads to a rapid formation of mixed components within a nanostructure...
June 5, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28569331/isolated-alkali-cation-complexes-of-the-antibiotic-ionophore-nonactin-correlation-with-crystalline-structures
#12
Juan Ramón Avilés-Moreno, Francisco Gámez, Giel Berden, Jos Oomens, Bruno Martínez-Haya
The antibiotic activity of nonactin is sustained by its ability to transport K(+) across lipophilic phases, e.g., the cell membranes. Such a feature can be traced back to a specific ionophoric behavior and to a balanced hydrophobicity modulated by the formation of a cation complex. In this study, the dominant conformations and coordination arrangements in the alkali cation complexes (Na(+), K(+), Cs(+)) of nonactin are characterized by means of action vibrational spectroscopy and quantum chemical computations...
June 14, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28561274/statistical-shape-modelling-of-hip-and-lumbar-spine-morphology-and-their-relationship-in-the-mrc-national-survey-of-health-and-development
#13
Anastasia V Pavlova, Fiona R Saunders, Stella G Muthuri, Jennifer S Gregory, Rebecca J Barr, Kathryn R Martin, Rebecca J Hardy, Rachel Cooper, Judith E Adams, Diana Kuh, Richard M Aspden
The anatomical shape of bones and joints is important for their proper function but quantifying this, and detecting pathological variations, is difficult to do. Numerical descriptions would also enable correlations between joint shapes to be explored. Statistical shape modelling (SSM) is a method of image analysis employing pattern recognition statistics to describe and quantify such shapes from images; it uses principal components analysis to generate modes of variation describing each image in terms of a set of numerical scores after removing global size variation...
May 31, 2017: Journal of Anatomy
https://www.readbyqxmd.com/read/28559298/phylogenetic-and-structural-comparisons-of-the-three-types-of-methyl-coenzyme-m-reductase-from-methanococcales-and-methanobacteriales
#14
Tristan Wagner, Carl-Eric Wegner, Jörg Kahnt, Ulrich Ermler, Seigo Shima
The phylogenetically diverse family of methanogenic archaea universally use methyl-coenzyme M reductase (MCR) for catalyzing the final methane-forming reaction step of the methanogenic energy metabolism. Some methanogens of the orders Methanobacteriales and Methanococcales contain two isoenzymes. Comprehensive phylogenetic analyses on the basis of all three subunits grouped MCRs from Methanobacteriales, Methanococcales and Methanopyrales into three distinct types: (1) MCRs from Methanobacteriales, (2) MCRs from Methanobacteriales and Methanococcales and (3) MCRs from Methanococcales...
May 30, 2017: Journal of Bacteriology
https://www.readbyqxmd.com/read/28546679/effect-of-lotus-posture-on-acupuncture-meridian-energies-a-controlled-trial
#15
Kuntal Ghosh, Alex Hankey, T M Srinivasan
BACKGROUND: Many studies have assessed Yoga practices using instruments such as AcuGraph, which measures conductances at Jing-Well points of acupuncture meridians. Such studies find that participation in Yoga programs ranging from a weekend to many months systematically increases subtle energy. Here, we report comparison of Jing-Well point conductances before and after sitting in Lotus Posture with those before and after sitting in a chair. METHODS: This was a controlled study conducted on 52 male Yoga practitioners (mean age in years 23...
May 2017: International Journal of Yoga
https://www.readbyqxmd.com/read/28546674/biophotons-as-subtle-energy-carriers
#16
EDITORIAL
T M Srinivasan
No abstract text is available yet for this article.
May 2017: International Journal of Yoga
https://www.readbyqxmd.com/read/28544909/can-human-allergy-drug-fexofenadine-an-antagonist-of-histamine-h1-receptor-be-used-to-treat-dog-and-cat-homology-modeling-docking-and-molecular-dynamic-simulation-of-three-h1-receptors-in-complex-with-fexofenadine
#17
Safaa Sader, Jun Cai, Anna C G Muller, Chun Wu
Fexofenadine, a potent antagonist to human histamine 1 (H1) receptor, is a non-sedative third generation antihistamine that is widely used to treat various human allergic conditions such as allergic rhinitis, conjunctivitis and atopic dermatitis. Encouragingly, it's been successfully used to treat canine atopic dermatitis, this supports the notion that it might have a great potential for treating other canine allergic conditions and other mammal pets such as dog. Regrettably, while there is a myriad of studies conducted on the interactions of antihistamines with human H1 receptor, the similar studies on non-human pet H1 are considerably scarce...
May 17, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28544486/impact-of-hydrogen-bonding-on-the-susceptibility-of-peptides-to-oxidation
#18
Bun Chan, Damian Moran, Christopher J Easton, Leo Radom
The tendency of peptides to be oxidized is intimately connected with their function and even their ability to exist in an oxidative environment. Here we report high-level theoretical studies that show that hydrogen bonding can alter the susceptibility of peptides to oxidation, with complexation to a hydrogen-bond acceptor facilitating oxidation, and vice versa, impacting the feasibility of a diverse range of biological processes. It can even provide an energetically viable mechanistic alternative to direct hydrogen-atom abstraction...
May 23, 2017: Chemistry, An Asian Journal
https://www.readbyqxmd.com/read/28538982/association-of-late-adolescent-personality-with-risk-for-subsequent-serious-mental-illness-among-men-in-a-swedish-nationwide-cohort-study
#19
Joseph F Hayes, David P J Osborn, Glyn Lewis, Christina Dalman, Andreas Lundin
Importance: Understanding of personality as an independent risk factor for serious mental illness (SMI) remains limited. Recently, overlap between the polygenic basis for specific personality traits and specific SMIs has been identified. Objective: To determine the association of the adolescent personality domains of social maturity, mental energy, and emotional stability with later diagnosis of SMI. Design, Setting, and Participants: This longitudinal cohort study enrolled Swedish male military conscripts aged 18 or 19 years from January 1, 1974, through December 31, 1997...
May 24, 2017: JAMA Psychiatry
https://www.readbyqxmd.com/read/28526795/exploring-a-possible-link-between-the-intestinal-microbiota-and-feed-efficiency-in-pigs
#20
Ursula M McCormack, Tânia Curião, Stefan G Buzoianu, Maria L Prieto, Tomas Ryan, Patrick Varley, Fiona Crispie, Elizabeth Magowan, Barbara U Metzler-Zebeli, Donagh Berry, Orla O'Sullivan, Paul D Cotter, Gillian E Gardiner, Peadar G Lawlor
Feed efficiency (FE) is critical in pig production for both economic and environmental reasons. As the intestinal microbiota plays an important role in energy harvest, it is likely to influence FE. Our aim was therefore to characterize the intestinal microbiota of pigs ranked as low, medium and high residual feed intake (RFI; a metric for FE), where genetic, nutritional and management effects were minimized, in order to explore a possible link between the intestinal microbiota and FE. Eighty one pigs were ranked on RFI between weaning and day 126 post-weaning, and 32 were selected as the extremes in RFI (12 low, 10 medium, 10 high)...
May 19, 2017: Applied and Environmental Microbiology
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