We present a molecular level description of NO(3) → NO + O(2) photodissociation for both of the experimentally observed reaction pathways using the results of ion imaging experiments and recent theoretical studies. Vector correlation and Λ doublet propensity measurements have been performed on state-selected NO fragments in order to further ...

Type 1 and type 2 diabetes, complicated with renal disease, have a significantly higher incidence in the Canary Islands than in mainland Spain and other European countries. Present-day Canarian inhabitants consist of a mixed population with North African indigenous and European colonizer ancestors who have rapidly evolved from a rural ...

The inhibitions of enzymes (proteins) are determined by the binding interactions between ligands and receptors. However, traditional QSAR (quantitative structure-activity relationship) is a one-side technique, only considering the structures and physicochemical properties of inhibitors. In this study the structure-based and multiple potential three dimensional quantitative structure-activity relationship (SB-MP-3D-QSAR) is presented, ...

We study the spatial distribution of electron spin polarization for a gate-controlled T-shaped channel on the surface of a three-dimensional topological insulator (3D TI). We demonstrate that an energy gap depending on channel geometry parameters is definitely opened due to the spatial confinement. Spin surface locking in momentum space for ...

Massless Dirac fermions in monolayer graphene exhibit total transmission when normally incident on a scalar potential barrier, a consequence of the Klein paradox originally predicted by O Klein for relativistic electrons obeying the 3 + 1 dimensional Dirac equation. For bilayer graphene, charge carriers are massive Dirac fermions and, due to different ...

A series of Ru(ii) mixed-ligand complexes RuBr(2)(PPh(3))(2)(N-AyBzTh) (Ay = prop-2-enyl; BzTh = benzothiazol-2-ylidene) (), RuBr(OAc)(PPh(3))(N-MeAyBzTh) (), RuBr(OAc)(PPh(3))(N-MeBnBzTh)(2) (MeBn = 3-methylbut-2-enyl) () and RuCl(OAc)(PPh(3))(N-MeBnBzTh) () have been synthesized from Ru(OAc)(2)(PPh(3))(2) in one-pot condensation and ligand exchange reactions. X-ray single-crystal diffraction analysis revealed that they are neutral octahedral Ru(ii) complexes with one ...

Metal-organic frameworks (MOFs) with open metal sites have great potential for enhancing adsorption separation of the molecules with different polarities. However, the elution and separation of polar compounds on such MOFs packed columns using nonpolar solvents are difficult due to too strong interaction between polar compounds and the open metal ...

The association of transcription factor 7-like 2 (TCF7L2) gene variants with the pathogenesis of T2D, gestational diabetes and polycystic ovary syndrome (PCOS) was examined. The study involved 1460 individuals: 347 T2D patients (D); 261 gestational diabetics (G); 147 offspring of T2D (O); 329 women with PCOS, and 376 controls (C). ...

A group of novel cross-linked polyurethane materials with varying ratios of hydroxyl-terminated macrodiols and tethered quaternary ammonium biocides have been prepared. The resulting materials had a wide range of thermal, mechanical, and surface properties, dictated by the macrodiol composition and biocide concentration. The complex interplay between surface chemistry and biocide ...

Abstract Background: Cervical cancer incidence has declined as a result of Papanicolaou (Pap) test use. Current guidelines recommend increasing screening intervals for women of average risk. The objective of this study is to examine current screening intervals, factors associated with recency of Pap testing, and future testing plans. Methods: We ...

BACKGROUND: Measuring health-related quality of life (QOL) helps evaluating the efficiency of a treatment and identifies problems with major impact on the patient's QOL. However, these measures are safer if assessed by generic and specific instruments together, where it is necessary to check for compatibility between these and avoid repetitions ...

ABSTRACT: INTRODUCTION: Hyperglycemia and protein loss are common in critically ill patients. Insulin can be used to lower blood glucose and inhibit proteolysis. The impact of moderate insulin therapy on protein metabolism in critically ill patients has not been evaluated. We compared urinary nitrogen excretion, nitrogen balance, serum albumin concentrations, ...

ABSTRACT: BACKGROUND: Over the last few years a decreasing trend in smoking has occurred not only in the general population but also during pregnancy. Several countries have implemented laws requiring all enclosed workplace and public places to be free of second hand smoke (SHS). In Spain, legislation to reduce SHS ...

A general description of nucleophilic reactions is developed using bond bundles, an extension of the Quantum Theory of Atoms in Molecules, allowing novel activating groups to be predicted for aromatic rings. Reactivity is found to be related to both the shape of the bond bundle between the substrate and leaving ...

The expression of the plasma membrane Ca(2+) ATPase (PMCA) was analyzed in a series of 84 formalin-fixed and paraffin embedded colon samples including normal mucosa (n = 32), adenoma (n = 19), adenocarcinoma (n = 27), and lymph node metastasis (n = 6) using (i) immunohistochemistry, (ii) mRNA in situ ...

We have used classical electrospinning and subsequent thermal treatment to successfully fabricate hollow ZnO nanospheres. The hollow ZnO nanospheres were then used to study the degradation of Rhodamine B (RhB) dye and were proven to have excellent photocatalytic activity. The mechanism of formation of hollow ZnO nanospheres and the reason ...

Two acentric, i.e., noncentrosymmetric, mononuclear complexes, Co(5-ATZ)(4)Cl(2), 1, and Cu(5-ATZ)(4)Cl(2), 2, where 5-ATZ is the monodentate 5-amino-1-H-tetrazole ligand, have been prepared and characterized. Both complexes crystallize in the tetragonal system with the P4nc space group, a member of the polar noncentrosymmetric 4mm class, and thus both 1 and 2 can ...

Abstract Background: Chronic kidney disease (CKD) is associated with increased risk of cardiovascular (CV) events and death. However, the effect of cardiorespiratory fitness on the CKD-mortality relationship remains unknown, particularly in women. Methods: We used Cox regression to estimate hazard ratios (HR) for the effect of kidney function and fitness ...

ABSTRACT: BACKGROUND: Previous studies of psychological treatment in adults with ADHD have not controlled for medication status and include either medicated participants or mixed samples of medicated and unmedicated participants. The objective of this study is to examine whether use of medication improves outcome of therapy. METHOD: This was a ...

Purpose: To raise the awareness of policy makers, economic development practitioners, and service providers about the importance of making information and communication technology (ICT) based international economic development in low- and middle-income countries inclusive of people with disabilities and to discuss the role and importance of addressing the complete ICT ...

Epicatechin conjugates obtained from grape have shown antioxidant activity in various systems. However, how these conjugates exert their antioxidant benefits has not been widely studied. We assessed the activity of epicatechin and epicatechin conjugates on erythrocyte membrane in presence and absence of a peroxyl radical initiator, to increase our understanding ...

We demonstrate a new method for tailoring the selectivity of chemical sensors using semiconductor nanowires (NWs) decorated with metal and metal oxide multicomponent nanoclusters (NCs). Here we present the change of selectivity of titanium dioxide (TiO(2)) nanocluster-coated gallium nitride (GaN) nanowire sensor devices on the addition of platinum (Pt) nanoclusters. ...

The existence of highly spin polarized photoelectrons emitted from non-magnetic solids as well as from unpolarized atoms and molecules has been found to be very common in many studies over the past 40 years. This so-called Fano effect is based upon the influence of the spin-orbit interaction in the photoionization ...

Singly N-confused [26] and [28]hexaphyrins (, ) with planar and twisted structures, respectively, were prepared via the acid catalyzed [3 + 3] condensation of N-confused and regular tripyrrane precursors. Hückel aromaticity is observed for [26]hexaphyrin, while the [28]hexaphyrin and its mono-Pd(ii) complex exhibit "nonaromaticity" in spite of their Möbius-type structures, ...

By employing computationally intensive molecular dynamics simulations using hybrid quantum-mechanical/molecular-mechanical approach, we analyze here the kinetic and thermodynamic stabilities of various active site protonation states of a fully solvated class C ß-lactamase. We report the detailed mechanism of proton transfer between catalytically important active site residues and the associated free ...

A re-investigation of the crystalline state of methylene blue has led to the identification of five different hydrates with clearly distinct structures. These include the already known pentahydrate, a hydrate with 2.2-2.3 equivalents of water, two dihydrates, and a monohydrate. Contrary to older reports, no trihydrate was found. The preparation ...

Concern has been voiced in recent years regarding the environmental implications of the Antarctic krill fishery. Attention has focused primarily on ecological concerns, while other environmental aspects, including potentially globally problematic emissions and material and energy demands, have not been examined in detail. Here we apply life cycle assessment to ...

Stem-loop 3 RNA (SL3) in ψ-RNA is a highly conserved motif in different strains of HIV-1 and serves as a principle determinant for viral packaging. Viral encapsulation is critical for viral replication, and disruption of the nucleocapsid-ψ-RNA complex interferes with viral replication. We have used SL3 RNA as a target ...

The hypothalamic supraoptic and paraventricular nuclei consist of oxytocin and arginine vasopressin synthesizing neurons that send projections to the neurohypophysis. A growing body of evidence in adult animals and young animals at near term confirmed the structure and function in the vasopressinergic and oxytocinergic network. However, whether those distinctive neural ...

We study the effect of an in-plane magnetic field on the zitterbewegung (ZB) of electrons in a semiconductor quantum well (QW) and in a quantum dot (QD) with the Rashba and Dresselhaus spin-orbit interactions (SOIs). We obtain a general expression of the time-evolution of the position vector and current of ...

ABSTRACT: BACKGROUND: Earlier we identified ten 100-300-bp long CTCF-binding DNA fragments selected earlier from a 1-Mb human chromosome 19 region. Here the positive-negative selection technique was used to check the ability of CTCF-binding human genomic fragments to block enhancer-promoter interaction when inserted into the genome. RESULTS: Ten CTCF-binding DNA fragments ...

A method for analysis 37 pesticide residues in tea samples was developed and validated, which was based on reversed-dispersive solid phase extraction (r-DSPE) cleanup in acetonitrile solution, followed by liquid chromatography-electrospray tandem mass spectrometry (LC/MS/MS) determination. Green tea, oolong tea and puer tea were selected as matrices, which represented the ...

This paper presents ab initio self-consistent field crystal orbital calculations on the structures, stabilities, elastic and electronic properties of the double-wall nanotubes made of SiO(2) nanotubes encapsulated inside zigzag carbon nanotubes based on density functional theory. It is found that formation of the combined systems is energetically favorable when the nearest ...

A honeycomb lattice model exhibiting the quantum spin-Hall effect is proposed, where the low-energy properties of the electrons are mainly determined by the energy spectrum in the vicinity of the Γ point, for suitable parameters. The nontrivial topology of the energy bands is revealed by calculating the Chern numbers, Berry ...

A series of 1-aryl/alkyl-1H-1,2,3,4-tetrazoles, 5-substituted 1H-tetrazoles, and 1,5-, and 2-5-disubstituted 1H-tetrazoles were studied by a combination of experimental NMR (natural abundance 15N, 15N/1H COSY, and 13C) and computational GIAO-NMR techniques to explore substituent effects on 15N (and 13C) NMR chemical shifts in the tetrazole (TA) moiety. Computed 15N chemical shifts ...

Carbene chemistry has been used recently in structural mass spectrometry as a labeling method for mapping reagent-accessible protein surfaces. The current study presents a method for quantitating label distribution at the amino acid level and explores the nature and basis for an earlier observation of labeling bias. Using tryptic digests ...

Cancer invasion and metastasis are the main causes of treatment failure and death in cancer patients. Piceatannol (3,3',4,5'-tetrahydroxy-trans-stilbene) is a natural analogue of resveratrol. In this study, we investigated the anti-invasive mechanisms of piceatannol in MDA-MB-231 cells. Piceatannol significantly reduced serum-induced cell invasion and migration as well as adhesion without ...

Single-cell quantitative real-time PCR (qRT-PCR) combined with high-throughput arrays allows the analysis of gene expression profiles at a molecular level in approximately 11 h after cell sample collection. We present here a high-content microfluidic real-time platform as a powerful tool for comparatively investigating the regulation of developmental processes in single ...

Soft tissue sarcomas are a heterogeneous group of mesenchymal tumors that vary in their behavior as well as treatment. Certain histologic subtypes predict for response to particular chemotherapy drugs, while molecular genetics not only increasingly aid in the diagnosis but also has an emerging role in the identification of potential ...

BACKGROUND: Exercise training (ET) can reduce blood pressure (BP) and prevent functional disability. However, the effects of low volumes of training have been poorly studied, especially in elderly hypertensive patients. OBJECTIVES: To investigate the effects of a multi-component ET program (aerobic training, strength, flexibility, and balance) on BP, physical fitness, ...

To determine the rapidly digestible starch (RDS), slowly digestible starch (SDS), and resistant starch (RS) content in a starch sample, the addition of amyloglucosidase is often used to convert hydrolyzates from α-amylase digestion to glucose. The objectives of this study were to investigate the exact role of amyloglucosidase in determining ...

Uric acid is involved in nitrogenous waste in animals, together with ammonia and urea. Uric acid has also antioxidant properties and is a surrogate marker of metabolic syndrome. We observed that the elevated plasma uric acid of high-fat fed mice was normalized by benzylamine treatment. Indeed, benzylamine is the reference ...

The 5'-phosphorylated oligonucleotides (5'-pONs) are currently synthesized using expensive and sensitive modified phosphoramidite reagents. In this work, a simple, cost-effective, efficient, and automatable method is presented, based on the controlled oxidation of the 5'-terminal alcohol followed by a β-elimination reaction. The latter reaction leads to the removal of the terminal ...

We describe the formation of long, highly ordered arrays of planar oriented anodic aluminum oxide (AAO) pores during plane parallel anodization of thin aluminum 'finger' microstructures fabricated on thermally oxidized silicon substrates and capped with a silicon oxide layer. The pore morphology was found to be strongly influenced by mechanical ...

ABSTRACT: BACKGROUND: Bariatric surgery is currently the most effective form of obesity management for those whose BMI is greater than 40 (or 35 with co morbidities). A minority of patients, however, either do not show the desired loss of excess weight or show weight regain by follow up. Research highlights ...

We measure the oxygen-oxygen bond dissociation energy of the peroxyformate anion (HCO₃^-) using energy-resolved collision-induced dissociation with a guided ion beam tandem mass spectrometer. The analysis of the dissociation process from HCO₃^- (¹A') to HCO₂^- (¹A₂) + O (³P) requires consideration of the singlet-triplet crossing along the reaction path and ...

A system far from equilibrium, where the surfactant transfer from a small drop located in the aqueous bulk to the air/water interface results in spontaneous non-linear oscillations of surface tension, is theoretically and experimentally considered. The oscillations in this system are the result of periodically arising and terminating Marangoni instability. ...

Current major barriers for using next-generation sequencing (NGS) technologies in genetic mutation screening on an epidemiological scale appear to be the high accuracy demanded by clinical applications and high per-sample cost. How to achieve high efficiency in enriching targeted disease genes while keeping a low cost/sample is a key technical ...

A practical route is introduced for synthesizing a sulfur-impregnated graphene composite as a promising cathode material for lithium-sulfur batteries. Sulfur particles with a size of a few microns are successfully grown in the interior spaces between randomly dispersed graphene sheets through a heterogeneous crystal growth mechanism. The proposed route not ...

Atomic force microscopy, AFM, and nanoindentation of polyelectrolyte multilayers, PEMUs, made from poly(diallyldimethylammonium), PDADMA, and poly(styrene sulfonate), PSS, provided new insight into their surface morphology and growth mechanism. A strong odd/even alternation of surface modulus revealed greater extrinsic (counterion-balanced) charge compensation for fully hydrated multilayers ending in the polycation, PDADMA. ...