bluuebunny/crossref_metadata_2025 huggingface dataset:
Separation of four flavonol glycosides from Solanum rostratum Dunal using aqueous two‐phase flotation followed by preparative high‐performance liquid chromatography
Authors: Chang Lin , Shao Qian , Xi Xingjun , Chu Qiao , Wei Yun
Published: November 2016

Aqueous two‐phase flotation followed by preparative high‐performance liquid chromatography was used to separate four flavonol glycosides from Solanum rostratum Dunal. In the aqueous two‐phase flotation section, the effects of sublation solvent, solution pH, (NH4)2SO4 concentration in aqueous solution, cosolvent, N2 flow rate, flotation time, and volumes of the polyethylene glycol phase on the recovery were investigated in detail, and the optimal conditions were selected: 50 wt% polyethylene glycol 1000 ethanol solvent as the flotation solvent, pH 4, 350 g/L of (NH4)2SO4 concentration in aqueous phase, 40 mL/min of N2 flow rate, 30 min of flotation time, 10.0 mL of flotation solvent volume, and two times. After aqueous two‐phase flotation concentration, the flotation products were purified by preparative high‐performance liquid chromatography. The purities of the final products A and B were 98.1 and 99.0%. Product B was the mixture of three compounds based on the analysis of high‐performance liquid chromatography at the temperature of 10°C, while product A was hyperoside after the identification by nuclear magnetic resonance. Astragalin, 3’‐O‐methylquercetin 3‐O‐β‐d‐galactopyranoside, and 3’‐O‐methylquercetin 3‐O‐β‐d‐glucopyranoside were obtained with the purity of 93.8, 97.1, and 99.2%, respectively, after the further separation of product B using preparative high‐performance liquid chromatography.
Mental Health of Transgender Veterans of the Iraq and Afghanistan Conflicts Who Experienced Military Sexual Trauma
Authors: Lindsay Jan A. , Keo‐Meier Colt , Hudson Sonora , Walder Annette , Martin Lindsey A. , Kauth Michael R.
Published: November 2016

Little is known about military sexual trauma (MST) in transgender veterans. To address this gap, we examined archival data regarding transgender veterans from the Iraq and Afghanistan conflicts. There were 332 transgender veterans treated at the Veterans Health Administration between 2000 and 2013 (78 men, 254 women; mean age 33.86 years), with most being non‐Hispanic White. Transgender status and mental health conditions were identified using the International Classification of Diseases, 9th Revision (ICD‐9; World Health Organization, 1980) codes and chart review. Men and women were analyzed separately, using contingency tables and χ2 testing for categorical variables and t tests for continuous variables. Likelihood of having a mental health condition and MST were examined using logistic regression. Among the 15% of participants who experienced MST, MST was associated with the likelihood of posttraumatic stress disorder, adjusted OR = 6.09, 95% confidence interval (CI) [1.22, 30.44] and personality disorder, OR = 3.86, 95% CI [1.05, 14.22] for men and with depressive, OR = 3.33, 95% CI [1.12, 9.93], bipolar, OR = 2.87, 95% CI [1.12, 7.44], posttraumatic stress, OR = 2.42, [1.11, 5.24], and personality disorder, OR = 4.61, 95% CI [2.02, 10.52] for women. Implications include that medical forms should include gender identity and biological gender and that MST treatment should be culturally competent.
Impact of short sleep on metabolic variables in obese children with obstructive sleep apnea
Authors: Bhushan Bharat , Ayub Bushra , Thompson Dana M. , Abdullah Fizan , Billings Kathleen R.
Published: November 2016

Objectives/Hypothesis

To analyze the association between sleep duration, metabolic variables, and insulin resistance in obese children with and without obstructive sleep apnea. The decline in sleep duration has paralleled a dramatic increase in the prevalence of obesity and diabetes, suggesting a mechanistic relationship.

Study Design

Retrospective, case series.

Methods

Consecutive obese patients 3 to 12 years of age who underwent polysomnography (PSG) and a metabolic panel and who completed a 14‐item sleep questionnaire were analyzed. All laboratory testing was conducted within 3 months of PSG. Total sleep times were obtained from the PSG and confirmed by the questionnaire.

Results

A total of 171 patients (55.0% male) were studied. All patients were obese (body mass index [BMI] z score > 95th percentile). Patients were categorized into three groups: short sleepers, borderline sleepers, and optimal sleepers. Eighty‐six (50.3%) patients were short sleepers, 71 (41.5%) were borderline sleepers, and 14 (8.2%) were optimal sleepers. The mean BMI z score was 3.13 ± 1.3 in short sleepers, 3.3 ± 1.1 in borderline sleepers, and 3.5 ± 1.5 in optimal sleepers (P = .39). There was no statistical difference in high‐ and low‐density lipoprotein levels (P = .21 and P = .76, respectively) and total cholesterol (P = .43) among subgroups. Triglycerides, blood glucose, insulin, and homeostasis model assessment–insulin resistance were significantly higher in short sleepers when compared to borderline or normal sleepers (P = .008, P < .001, P < .001, and P < .001, respectively).

Conclusions

Short sleep duration was correlated with alterations in metabolic variables and insulin resistance in obese patients. This raises concern for development of comorbid conditions that can persist into adulthood.

Level of Evidence

4 Laryngoscope, 127:2176–2181, 2017
Mechanically Robust Hybrid Hydrogels for Photovoltaic Applications
Authors: Das Sujoy , Chakraborty Priyadarshi , Nandi Arun K.
Published: November 2016

Conducting dihybrid(GP), trihybrid(GPPS) hydrogels have been constructed using 5,5'‐(1,3,5,7‐tetraoxopyrrolo[3,4‐f]isoindole‐2,6‐diyl) diisophthalic acid (P), graphene oxide(GO,G) and PEDOT:PSS(PS). These gels are well characterised by SEM, TEM, rheology, FTIR and Raman Spectroscopy. GP hybrid gels display higher mechanical stability, compared to the P gel. GPPS trihybrid gels shows dc‐conductivity up to 0.011 Scm−1. In gel state it shows rectification property with a highest rectification ratio of 61; however, the xerogels exhibit semiconducting nature. Dye sensitized solar cells (DSSCs) are engineered using the GPPS gels as active materials and exhibit a maximum power conversion efficiency of 4.46%.
Synthesis and Studies on Water Swelling Behaviour of Polyacrylamide Hydrogels
Authors: Bhadani Reena , Mitra Uttam Kumar
Published: November 2016

The polymerization was carried out under the different concentrations of acrylamide and crosslinker in an aqueous solution of NO2 gas as initiator at 50°C. The resulting polyacrylamide was saponified with NaOH solution. The hydrolysed polymers show high degree of water swelling (>500) than that of unhydrolysed polymers (<100). Swellability of the gel decreases with the increasing concentration of N, N’‐ methylene bisacrylamide − a crosslinker which enhances the degree of crosslinking in the polymer chains. The increased crosslinking restricts the expansion of polymer network which causes the lowering of the water absorbency. It was observed that polymer hydration increased with the molar mass of polyacrylamide. The swellability of polyacrylamide hydrogels is greatly lowered by the addition of ionic salts in the swelling medium. Both ionic strength and valency of the salts are responsible to decrease the water uptaking capacity of the gels which remain unaffected by nondessociating nature of urea. The hydrogels, so prepared, are stable and quite able to undergo swelling − deswelling cycles suggesting their reversible characters.
Temperature‐Induced Phase Transition in Aqueous Solutions of Poly(N‐isopropylacrylamide)‐Based Block Copolymer
Authors: Spěváček Jiří , Konefał Rafał , Dybal Jiří
Published: November 2016

Temperature‐induced phase transition in D2O solutions of the poly(ethylene oxide)(PEO)‐b‐poly(N‐isopropylacrylamide)(PNIPAm) block copolymer was investigated and compared with the LCST transition of the PNIPAm homopolymer. We confirmed that the temperature behavior of solutions of the PEO‐b‐PNIPAm in NMR spectra is in accord with existence of micelles where immobilized PNIPAm blocks form rather compact core and mobile PEO blocks form a shell of micelles. By combination of NMR and IR spectroscopy, and DSC we have found that the phase transition and globular structures of the PNIPAm component are significantly affected by the presence of the PEO block. E.g., at temperatures above the phase transition the degree of dehydration of PNIPAm segments (CO groups) is two times larger in the block copolymer in comparison with the neat PNIPAm. 2D NOESY spectra revealed certain conformation changes in the solution of the PEO‐b‐PNIPAm block copolymer already in the pretransition region.
Development of an Elongational‐Flow Microprocess for the Production of Size‐Controlled Nanoemulsions: Application to the Preparation of Monodispersed Polymer Nanoparticles and Composite Polymeric Microparticles
Authors: Yu Wei , Serra Christophe A. , Khan Ikram U. , Er‐Rafik Meriem , Schmutz Marc , Kraus Isabelle , Ding Shukai , Zhang Lixiong , Bouquey Michel , Muller René
Published: November 2016

A three‐step microfluidic process is proposed for the production of composite plain and Janus polymeric microparticles doped with polymer nanoparticles. These monodispersed microparticles are prepared by means of capillaries‐based microfluidic droplet generators from a dispersed phase obtained after the thermally induced or UV‐initiated miniemulsion polymerization of size‐controlled oil‐in‐water monomer‐based nanoemulsions produced in a novel elongational‐flow microemulsifier. Nanodroplets and polymer microparticles sizes are conveniently varied by tuning the different process parameters, namely, the reciprocating flow rate through the emulsifier microchannel and number of cycles for the former and flow rates of all immiscible phases for the latter. As such, 300 µm plain poly(acrylamide) microparticles and 400 µm poly(acrylamide)/doped poly(acrylamide) Janus microparticles containing 230 nm poly(tri(propylene glycol) diacrylate‐co‐methyl methacrylate) nanoparticles embedded selectively into one poly(acrylamide) domain are successfully prepared. This microfluidic process represents a facile route to the synthesis of multiscale and multidomain composite polymeric microparticles.

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Edge stabilization and consistent tying of constituents at Neumann boundaries in multi‐constituent mixture models
Authors: Gajendran Harishanker , Hall Richard B. , Masud Arif
Published: November 2016

A mixture‐theory‐based model for multi‐constituent solids is presented where each constituent is governed by its own balance laws and constitutive equations. Interactive forces between constituents that emanate from maximization of entropy production inequality provide the coupling between constituent‐specific balance laws and constitutive models. The deformation of multi‐constituent mixtures at the Neumann boundaries requires imposing inter‐constituent coupling constraints such that the constituents deform in a self‐consistent fashion. A set of boundary conditions is presented that accounts for the non‐zero applied tractions, and a variationally consistent method is developed to enforce inter‐constituent constraints at Neumann boundaries in the finite deformation context. The new method finds roots in a local multiscale decomposition of the deformation map at the Neumann boundary. Locally satisfying the Lagrange multiplier field and subsequent modeling of the fine scales via edge bubble functions result in closed‐form expressions for a generalized penalty tensor and a weighted numerical flux that are free from tunable parameters. The key novelty is that the consistently derived constituent coupling parameters evolve with material and geometric nonlinearity, thereby resulting in optimal enforcement of inter‐constituent constraints. Various benchmark problems are presented to validate the method and show its range of application. Copyright © 2016 John Wiley & Sons, Ltd.
In Vitrolipolysis is associated with whole‐body lipid oxidation and weight gain in humans
Authors: Frankl Joseph , Piaggi Paolo , Foley James E. , Krakoff Jonathan , Votruba Susanne B.
Published: November 2016

Objective

To assess the association of adipocyte size with cellular lipolysis and between cellular lipolysis and whole‐body lipid oxidation. This study also assessed the association between adipocyte size and cellular lipolysis with weight and fat mass gain.

Methods

Subjects had assessment of percent body fat (%fat) and adipose tissue biopsy forin vitrolipolysis (n =325), and a subset of subjects had measurement of whole‐body lipid oxidation (n =112). A subset of subjects (n =243) returned for repeated measurements of body weight and composition (mean follow‐up 8.2 ± 5.5 years).

Results

In vitrolipolysis (r =0.47,P <0.0001) and adipocyte size (r =0.49,P <0.0001) were strongly associated with %fat.In vitrolipolysis (P =0.04) but not adipocyte size (P =0.44) was associated with whole‐body fat oxidation. Adipocyte size was not associated with rate of percent weight gain (P =0.20) but was negatively associated with rate of percent fat mass gain (P =0.01).In vitrolipolysis was negatively associated with rate of percent weight gain (P =0.02) and had a marginal negative association with rate of percent fat mass gain (P =0.08).

Conclusions

These results indicate inherent characteristics of adipocytes, including size and lipolytic activity, may be important determinants of whole‐body lipid oxidation and subsequent weight gain.
Robust stabilization of hybrid uncertain stochastic systems by discrete‐time feedback control
Authors: Li Yuyuan , Lu Jianqiu , Kou Chunhai , Mao Xuerong , Pan Jiafeng
Published: November 2016

This paper aims to stabilize hybrid stochastic differential equations with norm‐bounded uncertainties by feedback controls based on the discrete‐time observations of both state and mode. The control structure appears only in the drift part (the deterministic part) of a stochastic differential equations, and the controlled system will be robustly exponentially stable in mean square. Our stabilization criteria are in terms of linear matrix inequalities whence the feedback controls can be designed more easily in practice. An example is given to illustrate the effectiveness of our results. Copyright © 2016 John Wiley & Sons, Ltd.
Effectiveness and safety of drugs used for stroke prevention in a cohort of non‐valvular atrial fibrillation patients from a primary care electronic database
Authors: Giner‐Soriano Maria , Roso‐Llorach Albert , Vedia Urgell Cristina , Castells Xavier , Capellà Dolors , Ferreira‐González Ignacio , Elorza‐Ricart Josep Maria , Casajuana Marc , Troncoso Mariño Amelia , Diògene Eduard , Bolíbar Bonaventura , Violan Concepció , Morros Rosa
Published: November 2016

Purpose

The aim of this study was to assess effectiveness and safety of antithrombotics for stroke prevention in non‐valvular atrial fibrillation in real‐use conditions.

Methods

We used a population‐based retrospective cohort study. Information emerges from SIDIAP, a database containing anonymized information from electronic health records from 274 primary healthcare centres of the Catalan Health Institute, Catalonia (Spain), with a reference population of 5 835 000 people.

Population includes all adults with a new diagnosis of non‐valvular atrial fibrillation registered in SIDIAP from 2007 to 2012.

The main outcome of antithrombotics' effectiveness was stroke. The main outcomes of safety were cerebral and gastrointestinal haemorrhages. We also estimated all‐cause mortality. We used multivariable Cox proportional hazard models to examine association between antithrombotic treatment and main outcomes.

Results

We included 22 205 subjects with non‐valvular atrial fibrillation; 40.8% initiated on vitamin K antagonists (VKA), 33.4% on antiplatelets and 25.8% untreated. We found stroke‐risk reduction with VKA, hazard ratio (HR) 0.72 (95% confidence interval (CI), 0.58–0.91), also seen in patients with CHADS2 ≥ 2, HR 0.65 (95%CI, 0.49–0.86), and CHA2DS2‐VASc ≥ 2, HR 0.66 (95%CI, 0.52–0.84). We observed a higher risk of digestive bleeding with antiplatelets, HR 1.32 (95%CI, 1.01–1.73). Both VKA and antiplatelets were associated with reduction of all‐cause mortality risk; HR 0.55 (95%CI, 0.49–0.62) and HR 0.89 (95%CI, 0.80–0.97), respectively.

Conclusions

This study found a stroke‐risk reduction associated with VKA and an increased risk of gastrointestinal bleeding associated with platelet‐aggregation inhibitors in comparison with untreated patients. Both antithrombotic groups showed a reduction in all‐cause mortality. Copyright © 2016 John Wiley & Sons, Ltd.
Nonconventional macromolecular luminogens with aggregation‐induced emission characteristics
Authors: Zhang Yuan Wang , Zhang Yongming
Published: November 2016

Nonconventional luminogens without classic conjugated structures have drawn increasing interests owing to their fundamental importance and promising applications. These luminogens generally bear such subgroups as tertiary amine, C = C, C≡N, C = O, OH, ether, and imide. The emission mechanism, however, remains under debate. Different assumptions like oxidation or acidification of tertiary amines, aggregation of C = O groups, as well as clustering and electron cloud overlap are proposed. Unlike concentration quenching and aggregation‐caused quenching (ACQ) that are normally observed in traditional luminogens, many of these unorthodox luminogens exhibit unique aggregation‐induced emission (AIE) characteristics, regardless of their molecular architectures. This review summarizes varying unorthodox luminogens with AIE features, aiming to outline the recent advances in this exciting area, with focus on the macromolecular systems. In light of the reported results, clustering‐triggered emission mechanism, namely clustering of diverse subgroups with subsequent electron cloud overlap and conformation rigidification can well rationalize the photophysical behaviors of most systems. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 560–574
Fluorene‐containing tetraphenylethylene molecules as lasing materials
Authors: Orofino C. , Foucher C. , Farrell F. , Findlay N. J. , Breig B. , Kanibolotsky A. L. , Guilhabert B. , Vilela F. , Laurand N. , Dawson M. D. , Skabara P. J.
Published: November 2016

A series of star‐shaped oligofluorene molecules, each containing a TPE core, have been specifically designed and produced to show effective aggregation‐induced emission (AIE). Each molecule differs either in the number of fluorene units within the arms (e.g., 1 or 4, compounds 4 and 5), or the terminal group positioned at the end of each arm (e.g., H, TMS, or TPA, compounds 4, 6, and 7). Although they are all poor emitters in solution phase they become efficient yellow‐green luminogens in the condensed state. Their AIE properties were investigated in THF/H2O mixtures, with each molecule exhibiting a clear emission enhancement at specific water contents. An all‐organic distributed feedback (DFB) laser was fabricated using compound 4 as the gain material and exhibited an average threshold energy fluence of 60 ± 6 μJ/cm2 and emission in the green region. Furthermore, piezofluorochromism studies on a thin film of this material displayed a linear dependence of the amplified spontaneous emission (ASE) peak position on applied pressure, indicating potential applications as lasing‐based pressure sensors. © 2016 The Authors. Journal of Polymer Science Part A: Polymer Chemistry Published by Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 734–746
Development of practice guidelines for psychological interventions in the rehabilitation of patients with oncological disease (breast, prostate, or colorectal cancer): Methods and results
Authors: Reese Christina , Weis Joachim , Schmucker Dieter , Mittag Oskar
Published: November 2016

Objective

The goal of this project was to develop evidence‐ and consensus‐based practice guidelines for psychological interventions in the rehabilitation of patients with oncological disease (breast, prostate, or colorectal cancer).

Methods

First of all, we conducted a literature search and survey of all oncological rehabilitation centers in Germany (N = 145) to obtain a thorough perspective of the recent evidence, guidelines, the structural framework, and practice of psychological services in oncological rehabilitation. Next, an expert workshop was held with national experts from scientific departments, clinicians from rehabilitation centers, and patients. In this workshop, we drafted and agreed upon an initial version of the practice guidelines. Afterwards, the practice guidelines were sent to all head physicians and senior psychologists at oncological rehabilitation centers in Germany for approval (N = 280 questionnaires). In addition, key recommendations were discussed with a group of rehabilitation patients. Finally, the practice guidelines were revised by the expert panel and made available online to the public.

Results

The practice guidelines have been widely accepted by both the expert panel and the surveyed clinicians and patients. They include recommendations for psycho‐oncological interventions that should be offered to all rehabilitation patients with breast, prostate, or colorectal cancer. They also comprise recommendations for specific problem areas concerning psychological functions, body functions, and environmental and personal factors.

Conclusions

The practice guidelines provide detailed recommendations for high‐quality psychosocial care in an oncological rehabilitation context. It is their aim to guide the multidisciplinary team, especially psychologists and physicians, in their daily practice.
An atmospheric‐pressure microplasma array produced by using graphite coating electrodes
Authors: Xia Yang , Wang Wenchun , Liu Dongping , Peng Yifeng , Song Ying , Ji Longfei , Zhao Yao , Qi Zhihua , Wang Xueyang , Li Bin
Published: November 2016

In this work, a novel non‐thermal atmospheric‐pressure microplasma array (APMPA) has been characterized. The APMPA employs 16 parallel capillaries with an inner diameter of 200 µm and arranged in a square configuration. Our measurements show that the stable plasma plumes can be generated by the APMPA and then spread along the dielectric surface. Both the power in the plasma source region and the one transferred onto the dielectric surface are calculated by plotting Lissajous figures. The power strongly depends on the applied voltage, frequency, and the distance between the nozzles and the dielectric surface. In addition, the temperature of N2 molecules in APMPA plasmas is calculated by using optical emission spectroscopy. The temporally resolved images of the APMPA plasmas show that the total emission intensities for the case of positive half‐period is much higher than that of negative half‐period. In order to describe the performance of the APMPA, the optical emission of the APMPA is compared with a single tube plasma jet with the same configuration and cross section area, and the result illustrates the APMPA can provide a higher density plasma and larger treatment area which may have a beneficial effect on various applications.
Open and compressed conformations of Francisella tularensis ClpP
Authors: Díaz‐Sáez Laura , Pankov Genady , Hunter William N.
Published: November 2016

Caseinolytic proteases are large oligomeric assemblies responsible for maintaining protein homeostasis in bacteria and in so doing influence a wide range of biological processes. The functional assembly involves three chaperones together with the oligomeric caseinolytic protease catalytic subunit P (ClpP). This protease represents a potential target for therapeutic intervention in pathogenic bacteria. Here, we detail an efficient protocol for production of recombinant ClpP from Francisella tularensis, and the structural characterization of three crystal forms which grow under similar conditions. One crystal form reveals a compressed state of the ClpP tetradecamer and two forms an open state. A comparison of the two types of structure infers that differences at the enzyme active site result from a conformational change involving a highly localized disorder‐order transition of a β‐strand α‐helix combination. This transition occurs at a subunit‐subunit interface. Our study may now underpin future efforts in a structure‐based approach to target ClpP for inhibitor or activator development. Proteins 2016; 85:188–194. © 2016 Wiley Periodicals, Inc.
Crystal structure of the archaeosine synthase QueF‐like—Insights into amidino transfer and tRNA recognition by the tunnel fold
Authors: Mei Xianghan , Alvarez Jonathan , Bon Ramos Adriana , Samanta Uttamkumar , Iwata‐Reuyl Dirk , Swairjo Manal A.
Published: November 2016

The tunneling‐fold (T‐fold) structural superfamily has emerged as a versatile protein scaffold of diverse catalytic activities. This is especially evident in the pathways to the 7‐deazaguanosine modified nucleosides of tRNA queuosine and archaeosine. Four members of the T‐fold superfamily have been confirmed in these pathways and here we report the crystal structure of a fifth enzyme; the recently discovered amidinotransferase QueF‐Like (QueF‐L), responsible for the final step in the biosynthesis of archaeosine in the D‐loop of tRNA in a subset of Crenarchaeota. QueF‐L catalyzes the conversion of the nitrile group of the 7‐cyano‐7‐deazaguanine (preQ0) base of preQ0‐modified tRNA to a formamidino group. The structure, determined in the presence of preQ0, reveals a symmetric T‐fold homodecamer of two head‐to‐head facing pentameric subunits, with 10 active sites at the inter‐monomer interfaces. Bound preQ0 forms a stable covalent thioimide bond with a conserved active site cysteine similar to the intermediate previously observed in the nitrile reductase QueF. Despite distinct catalytic functions, phylogenetic distributions, and only 19% sequence identity, the two enzymes share a common preQ0 binding pocket, and likely a common mechanism of thioimide formation. However, due to tight twisting of its decamer, QueF‐L lacks the NADPH binding site present in QueF. A large positively charged molecular surface and a docking model suggest simultaneous binding of multiple tRNA molecules and structure‐specific recognition of the D‐loop by a surface groove. The structure sheds light on the mechanism of nitrile amidation, and the evolution of diverse chemistries in a common fold. Proteins 2016; 85:103–116. © 2016 Wiley Periodicals, Inc.
Essential dynamics of the cold denaturation: pressure and temperature effects in yeast frataxin
Authors: Espinosa Yanis R. , Grigera J. Raúl , Caffarena Ernesto R.
Published: November 2016

The cold denaturation of globular proteins is a process that can be caused by increasing pressure or decreasing the temperature. Currently, the action mechanism of this process has not been clearly understood, raising an interesting debate on the matter. We have studied the process of cold denaturation using molecular dynamics simulations of the frataxin system Yfh1, which has a dynamic experimental characterization of unfolding at low and high temperatures. The frataxin model here studied allows a comparative analysis using experimental data. Furthermore, we monitored the cold denaturation process of frataxin and also investigated the effect under the high‐pressure regime. For a better understanding of the dynamics and structural properties of the cold denaturation, we also analyzed the MD trajectories using essentials dynamic. The results indicate that changes in the structure of water by the effect of pressure and low temperatures destabilize the hydrophobic interaction modifying the solvation and the system volume leading to protein denaturation. Proteins 2016; 85:125–136. © 2016 Wiley Periodicals, Inc.
Protein social behavior makes a stronger signal for partner identification than surface geometry
Authors: Laine Elodie , Carbone Alessandra
Published: November 2016

Cells are interactive living systems where proteins movements, interactions and regulation are substantially free from centralized management. How protein physico‐chemical and geometrical properties determine who interact with whom remains far from fully understood. We show that characterizing how a protein behaves with many potential interactors in a complete cross‐docking study leads to a sharp identification of its cellular/true/native partner(s). We define a sociability index, or S‐index, reflecting whether a protein likes or not to pair with other proteins. Formally, we propose a suitable normalization function that accounts for protein sociability and we combine it with a simple interface‐based (ranking) score to discriminate partners from non‐interactors. We show that sociability is an important factor and that the normalization permits to reach a much higher discriminative power than shape complementarity docking scores. The social effect is also observed with more sophisticated docking algorithms. Docking conformations are evaluated using experimental binding sites. These latter approximate in the best possible way binding sites predictions, which have reached high accuracy in recent years. This makes our analysis helpful for a global understanding of partner identification and for suggesting discriminating strategies. These results contradict previous findings claiming the partner identification problem being solvable solely with geometrical docking. Proteins 2016; 85:137–154. © 2016 Wiley Periodicals, Inc.
Disease Systems Analysis of Bone Mineral Density and Bone Turnover Markers in Response to Alendronate, Placebo, and Washout in Postmenopausal Women
Authors: Berkhout J , Stone JA , Verhamme KM , Danhof M , Post TM
Published: November 2016

A previously established mechanism‐based disease systems model for osteoporosis that is based on a mathematically reduced version of a model describing the interactions between osteoclast (bone removing) and osteoblast (bone forming) cells in bone remodeling has been applied to clinical data from women (n = 1,379) receiving different doses and treatment regimens of alendronate, placebo, and washout. The changes in the biomarkers, plasma bone‐specific alkaline phosphatase activity (BSAP), urinary N‐telopeptide (NTX), lumbar spine bone mineral density (BMD), and total hip BMD, were linked to the underlying mechanistic core of the model. The final model gave an accurate description of all four biomarkers for the different treatments. Simulations were used to visualize the dynamics of the underlying network and the natural disease progression upon alendronate treatment and discontinuation. These results complement the previous applications of this mechanism‐based disease systems model to data from various treatments for osteoporosis.
Fabrication of Ag dispersed ZnO films by molecular precursor method and application in GaInN blue LED
Authors: Taka Daichi , Onuma Takeyoshi , Shibukawa Takashi , Nagai Hiroki , Yamaguchi Tomohiro , Jang Ja‐Soon , Sato Mitsunobu , Honda Tohru
Published: November 2016

ZnO films dispersed with Ag‐nanocrystals (Ag‐NC/ZnO) were fabricated by the molecular precursor method. Electrical and optical properties of the films and their application in the GaInN‐based blue LEDs were studied through the observations of photoluminescence (PL) spectra and analytical simulations. Although the enhancement of the blue LED emission could not be observed, the PL spectra exhibited additional emission peaks in the yellow spectral region. Judging from their spectral shape, near‐band‐edge emissions were found to be replicated by the local surface plasmon resonances.
Back Cover: CVD grown 2D MoS2 layers: A photoluminescence and fluorescence lifetime imaging study (Phys. Status Solidi RRL 11/2016)
Authors: Özden Ayberk , Şar Hüseyin , Yeltik Aydan , Madenoğlu Büşra , Sevik Cem , Ay Feridun , Perkgöz Nihan Kosku
Published: November 2016

No abstract is available for this article.
Nonparametric Profile Monitoring using Dynamic Probability Control Limits
Authors: Yang Wenwan , Zou Changliang , Wang Zhaojun
Published: November 2016

This article focuses on monitoring nonparametric profile with time‐varying sample sizes and random predictors. Traditional profile monitoring schemes, whose control limits are often determined before the monitoring initiates, are constructed based on perfect knowledge of profile sample sizes and predictors. In practice, however, our foreknowledge about future random sample sizes and predictors is seldom available. An inappropriate assumption or estimation of the sample sizes model and/or predictors distribution function may lead to unexpected performance of traditional control charts. To overcome this problem, we propose a kernel‐based nonparametric profile monitoring scheme which integrates the multivariate exponentially weighted moving average procedure with the probability control limits. The success of the proposed chart lies in the use of dynamic control limits which are determined online, essentially aiming at guaranteeing the conditional probability that the charting statistic exceeds the control limit at present given that there is no alarm before the current time point to meet a pre‐specified false alarm rate. The simulation studies show that the proposed control scheme has good in‐control and out‐of‐control performances under various scenarios of time‐varying sample sizes and random predictors. Copyright © 2016 John Wiley & Sons, Ltd.
A Hybrid Algorithm for the Reliability Evaluation Models of Chemical Systems
Authors: Liu Wen , Wei Kecheng , Xu Juanjuan , Ji Xu
Published: November 2016

Chemical processes are complex dynamic systems. With the chemical industry under pressure to introduce improvements through the greater use of automation and intelligence, the need for comprehensive reliability evaluation has become more urgent both theoretically and practically. The employment of intelligent algorithms based on factory data has been the recent research hotspots. But for complex systems with available data on a smaller scale, reliability evaluation models have suffered on such problems as a result of instability and over‐fitting, which have to be resolved. The GRA–GA–BP–MCRC hybrid algorithm was proposed. It combined the two‐step genetic algorithm (GA)–back propagation (BP) and grey relational analysis (GRA) with Markov chain residual correction (MCRC). Based on the technical characteristics and the management demands, 46 influential factors of process reliability were introduced, which covered man, machine, material, method, and environment. For model convergence to be assured, GRA and attribute reduction rule were introduced. Meanwhile, based on the correlation of the factors, the two‐step GA–BP was proposed to resolve the over‐fitting problem of artificial neural network with complex input parameters. As well, MCRC was applied to modify the GA–BP error. The resulting average relative error of the hybrid algorithm was 2.36%, while the conventional algorithm was 10.28%. Copyright © 2016 John Wiley & Sons, Ltd.
Lipidomics analysis of long‐chain fatty acyl‐coenzyme As in liver, brain, muscle and adipose tissue by liquid chromatography/tandem mass spectrometry
Authors: Morin‐Rivron Delphine , Christinat Nicolas , Masoodi Mojgan
Published: November 2016

Rationale

Long‐chain fatty acyl‐coenzyme As (FA‐CoAs) are important bioactive molecules, playing key roles in biosynthesis of fatty acids, membrane trafficking and signal transduction. Development of sensitive analytical methods for profiling theses lipid species in various tissues is critical to understand their biological activity. A high‐pressure liquid chromatography/tandem mass spectrometry method has been developed for the quantitative analysis and screening of long‐chain FACoAs in liver, brain, muscle and adipose tissue.

Methods

The sample preparation method consists of tissue homogenization, extraction with organic solvent and reconstitution in an ammonium hydroxide buffer. Extracts are separated by liquid chromatography (LC) on a reversed‐phase column and detected by electrospray ionization tandem mass spectrometry (ESI‐MS/MS) in positive mode. An additional neutral loss scan allows for untargeted FA‐CoAs screening.

Results

Extraction was optimized for low sample load (10 mg) of four tissue types (liver, brain, muscle and adipose tissue) with recoveries between 60–140% depending on the analyte and tissue type. Targeted quantification was validated for ten FA‐CoAs in the range 0.1–500 ng/mL with accuracies between 85–120%.

Conclusions

We have developed and validated a LC/MS/MS method for the quantifications and screening of long‐chain FA‐CoAs in four different types of mammalian tissue. The extraction method is straightforward and long‐chain FA‐CoA species can be quantified using only minimum amount of tissue. Copyright © 2016 John Wiley & Sons, Ltd.
Structural elucidation of koumine metabolites by accurate mass measurements using high‐performance liquid chromatography/quadrupole‐time‐of‐flight mass spectrometry
Authors: Xiao Sa , Huang Ya‐Jun , Sun Zhi‐Liang , Liu Zhao‐Ying
Published: November 2016

Rationale

Koumine is one of the major components of total alkaloids from Gelsemium. Koumine possesses a variety of interesting pharmacological effects, including anti‐tumor, anti‐inflammatory, and anxiolytic activities. It might be a promising lead drug because of its pharmacological activities and mild toxicity. However, little information is available on the metabolism of koumine.

Methods

A rapid and accurate high‐performance liquid chromatography/quadrupole‐time‐of‐flight (HPLC/QqTOF) mass spectrometry method was applied to characterize koumine metabolites. Multiple scans of koumine metabolites, which were formed in rat liver S9, were automatically performed simultaneously through auto MS/MS mode acquisition in only a 30‐min analysis. The structural elucidation of these metabolites was performed by comparing their changes in accurate molecular masses and product ions with those of the parent drug or metabolites.

Results

As a result, a total of eleven metabolites of koumine were identified, of which nine new metabolites were found. The present results showed that the N‐demethylenation, hydrogenation and the oxidation were the three main metabolic pathways of koumine.

Conclusions

This was the first investigation of in vitro metabolism of koumine in rat liver S9 using a sensitive and specific HPLC/QqTOF‐MS method. The possible metabolic pathways of koumine were tentatively proposed based on the structural elucidations of these metabolites. This work may be useful in the in vivo metabolism of koumine in animals and humans. Copyright © 2016 John Wiley & Sons, Ltd.
Independent assessment of matrix‐assisted laser desorption/ionization mass spectrometry (MALDI‐MS) sample preparation quality: Effect of sample preparation on MALDI‐MS of synthetic polymers
Authors: Kooijman Pieter C. , Kok Sander , Honing Maarten
Published: November 2016

Rationale

Matrix‐assisted laser desorption/ionization mass spectrometry (MALDI‐MS) provides detailed and in‐depth information about the molecular characteristics of synthetic polymers. To obtain the most accurate results the sample preparation parameters should be chosen to suit the sample and the aim of the experiment. Because the underlying principles of MALDI are still not fully known, a priori determination of optimal sample preparation protocols is often not possible.

Methods

Employing an automated sample preparation quality assessment method recently presented by us we quantified the sample preparation quality obtained using various sample preparation protocols. Six conventional matrices with and without added potassium as a cationization agent and six ionic liquid matrices (ILMs) were assessed using poly(ethylene glycol) (PEG), polytetrahydrofuran (PTHF) and poly(methyl methacrylate) (PMMA) as samples. All sample preparation protocols were scored and ranked based on predefined quality parameters and spot‐to‐spot repeatability.

Results

Clearly distinctive preferences were observed in matrix identity and cationization agent for PEG, PTHF and PMMA, as the addition of an excess of potassium cationization agent results in an increased score for PMMA and a contrasting matrix‐dependent effect for PTHF and PEG. The addition of excess cationization agent to sample mixtures dissipates any overrepresentation of high molecular weight polymer species. Our results show reduced ionization efficiency and similar sample deposit homogeneity for all tested ILMs, compared with well‐performing conventional MALDI matrices.

Conclusions

The results published here represent a start in the unsupervised quantification of sample preparation quality for MALDI samples. This method can select the best sample preparation parameters for any synthetic polymer sample and the results can be used to formulate hypotheses on MALDI principles. Copyright © 2016 John Wiley & Sons, Ltd.
An efficient privacy‐preserving aggregation and billing protocol for smart grid
Authors: Wang Xiao‐Fen , Mu Yi , Chen Rong‐Mao
Published: November 2016

Smart grid is an electrical grid that uses digital information and communication technology to gather information. Like other digital systems, security and privacy are crucial for smart grid. However, security and privacy protection will inevitably introduce computational complexity and overhead. As smart grid systems are usually operated in a large scale, computational efficiency is a challenging issue. In this paper, we propose an efficient and secure billing system for smart grid, featuring privacy‐preserving and data aggregation. We show that our system offers better privacy protection and computational efficiency, in comparison with an existing protocol. Our security analysis indicates that our protocol achieves privacy‐preserving on electricity reading aggregation and billing, perfect forward secrecy of system session keys, identity authentication, data integrity, and confidentiality. It also shows that even if we allow the collusion of server and gateways, user privacy can still be achieved. Copyright © 2016 John Wiley & Sons, Ltd.
Effect of P codeposition on the structure and microhardness of Co–W coatings electrodeposited from gluconate bath
Authors: Seenivasan H. , Bera Parthasarathi
Published: November 2016

Effects of addition of P to Co–W coatings from gluconate bath using direct current (DC) and pulse current (PC) methods have been investigated in this study. Co–W–P coatings with different P concentrations are prepared by varying hypophosphite concentration in the bath. Current efficiency of the Co–W–P electrodeposition is lower than that for Co–W coatings. Increase in NaH2PO2 concentration increases the cobalt content significantly and decreases the tungsten content drastically. Co–W–P coatings display ‘cauliflower‐like’ morphology and roughness of the coatings increases with increasing P content. As‐deposited Co–W–P deposits are amorphous while heat treatment at different temperatures has rendered them crystalline with the precipitation of stable species like, Co3W, Co2P, etc. Unlike Co–W coatings, Co–W–P shows two‐step crystallization in differential scanning calorimetry (DSC) and on heat treatment, which is similar to the behavior of Co–P electrodeposited from gluconate baths. Moreover, inclusion of phosphorous and heat treatment have led to significant increase in microhardness of the Co–W–P coatings. X‐ray photoelectron spectroscopy (XPS) studies provide a detailed insight into the nature of Co, W and P species in as‐deposited and sputtered coatings. Microhardness of the heat‐treated coatings is higher than the as‐deposited counterparts and is comparable with that of hard chromium. Copyright © 2016 John Wiley & Sons, Ltd.
Facile Formation of 5‐Acylated‐2‐hydroxymethyl–furans from Open Chain D‐Glucosyl‐Alkyl/ Aryl Ketones
Authors: Borkar Santosh R. , Aidhen Indrapal Singh
Published: November 2016

Open chain D‐glucosyl alkyl/aryl ketones synthesized from readily available D‐gluco‐configured building block, under acidic conditions, cyclize to hitherto inaccessible 5‐acylated‐2‐hydroxymethyl‐furans in moderate to good yields.
Fast Co‐Diffusion Process for Bifacial n‐Type Solar Cells
Authors: Meier Sebastian , Maier Stefan , Demberger Carsten , Wolf Andreas , Biro Daniel , Glunz Stefan W.
Published: November 2016

We present a new simplified and fast process sequence for the fabrication of large area bifacial n‐type silicon solar cells. A co‐diffusion process simultaneously forms the boron‐doped emitter and the phosphorus‐doped back surface field in one single high temperature step. We use borosilicate glasses (BSG) deposited by atmospheric pressure chemical vapor deposition (APCVD) and a POCl3 gas ambient as doping sources. Tailoring of the diffusion process yields a reduced co‐diffusion process time of 114 min, well suited for production. The presented co‐diffusion process allows a lean fabrication process. A proof of concept experiment leads to 20.1% bifacial n‐type solar cells.
Concise Review: Getting to the Core of Inherited Bone Marrow Failures
Authors: Adam Soheir , Melguizo Sanchis Dario , El-Kamah Ghada , Samarasinghe Sujith , Alharthi Sameer , Armstrong Lyle , Lako Majlinda
Published: November 2016

Bone marrow failure syndromes (BMFS) are a group of disorders with complex pathophysiology characterized by a common phenotype of peripheral cytopenia and/or hypoplastic bone marrow. Understanding genetic factors contributing to the pathophysiology of BMFS has enabled the identification of causative genes and development of diagnostic tests. To date more than 40 mutations in genes involved in maintenance of genomic stability, DNA repair, ribosome and telomere biology have been identified. In addition, pathophysiological studies have provided insights into several biological pathways leading to the characterization of genotype/phenotype correlations as well as the development of diagnostic approaches and management strategies. Recent developments in bone marrow transplant techniques and the choice of conditioning regimens have helped improve transplant outcomes. However, current morbidity and mortality remain unacceptable underlining the need for further research in this area. Studies in mice have largely been unable to mimic disease phenotype in humans due to difficulties in fully replicating the human mutations and the differences between mouse and human cells with regard to telomere length regulation, processing of reactive oxygen species and lifespan. Recent advances in induced pluripotency have provided novel insights into disease pathogenesis and have generated excellent platforms for identifying signaling pathways and functional mapping of haplo-insufficient genes involved in large-scale chromosomal deletions–associated disorders. In this review, we have summarized the current state of knowledge in the field of BMFS with specific focus on modeling the inherited forms and how to best utilize these models for the development of targeted therapies.