bluuebunny/crossref_metadata_2025 huggingface dataset:
Vollautomatisierte quantenchemische Berechnung von Spin‐Spin‐ gekoppelten magnetischen Kernspinresonanzspektren
Authors: Grimme Stefan , Bannwarth Christoph , Dohm Sebastian , Hansen Andreas , Pisarek Jana , Pracht Philipp , Seibert Jakob , Neese Frank
Published: September 2017

Eine allgemein anwendbare, quantenchemische Kompositmethode zur Berechnung von Spin‐Spin‐gekoppelten 1H‐NMR‐Spektren flexibler Moleküle in Lösung wird vorgestellt. Sie besteht aus vier Stufen: der Generierung des Konformer/Rotamer‐Ensembles (CRE) unter Verwendung der schnellen Tight‐Binding‐Methode GFN‐xTB mit einem neu entwickelten Suchalgorithmus, der Berechnung von freien Konformationsenthalpien, der Berechnung der NMR‐Parameter sowie der Lösung des Spinsystems. Auf diese Weise werden das NMR‐spezifische Problem austauschender Kerne gelöst und die korrekten Spinsymmetrien erhalten. Die Energien, die Abschirmungskonstanten und Spin‐Spin‐Kopplungen werden mit modernen DFT‐Methoden und Kontinuumsmodellen für Lösungsmitteleffekte berechnet. Für die hier berücksichtigten (an)organischen Moleküle und Übergangsmetallkomplexe wird eine bis dato nicht zugängliche Übereinstimmung zwischen theoretischen und experimentellen Spektren erreicht. Der vorgestellte Ansatz ist routinemäßig auf Systeme mit 100–150 Atomen anwendbar und ermöglicht eine detaillierte (Konformations‐)Strukturaufklärung z. B. von Naturstoffen oder Wirkstoffmolekülen.
Ring Expansion, Photoisomerization, and Retrocyclization of 1,4,2‐Diazaboroles
Authors: Su Bochao , Li Yongxin , Ganguly Rakesh , Kinjo Rei
Published: September 2017

Diverse skeletal transformations of 1,4,2‐diazaboroles through ring expansion, photoisomerization, and retrocyclization led to the isolation of various B,N‐dihydroindole (compounds 3 and 6), 1,3‐azaborolidin‐2‐imine (compound 7), and 1,4,2‐diazaborol‐3‐imine derivatives (compound 11).
Colloidal Synthesis and Photophysics of M3Sb2I9 (M=Cs and Rb) Nanocrystals: Lead‐Free Perovskites
Authors: Pal Jaya , Manna Suman , Mondal Anirban , Das Shyamashis , Adarsh K. V. , Nag Angshuman
Published: September 2017

Herein we report the colloidal synthesis of Cs3Sb2I9 and Rb3Sb2I9 perovskite nanocrystals, and explore their potential for optoelectronic applications. Different morphologies, such as nanoplatelets and nanorods of Cs3Sb2I9, and spherical Rb3Sb2I9 nanocrystals were prepared. All these samples show band‐edge emissions in the yellow–red region. Exciton many‐body interactions studied by femtosecond transient absorption spectroscopy of Cs3Sb2I9 nanorods reveals characteristic second‐derivative‐type spectral features, suggesting red‐shifted excitons by as much as 79 meV. A high absorption cross‐section of ca. 10−15 cm2 was estimated. The results suggest that colloidal Cs3Sb2I9 and Rb3Sb2I9 nanocrystals are potential candidates for optical and optoelectronic applications in the visible region, though a better control of defect chemistry is required for efficient applications.
Stabilization of Low‐Valent Iron(I) in a High‐Valent Vanadium(V) Oxide Cluster
Authors: Anjass Montaha H. , Kastner Katharina , Nägele Florian , Ringenberg Mark , Boas John F. , Zhang Jie , Bond Alan M. , Jacob Timo , Streb Carsten
Published: September 2017

Low‐valent iron centers are critical intermediates in chemical and bio‐chemical processes. Herein, we show the first example of a low‐valent FeI center stabilized in a high‐valent polyoxometalate framework. Electrochemical studies show that the FeIII‐functionalized molecular vanadium(V) oxide (DMA)[FeIIIClVV12O32Cl]3− (DMA=dimethylammonium) features two well‐defined, reversible, iron‐based electrochemical reductions which cleanly yield the FeI species (DMA)[FeIClVV12O32Cl]5−. Experimental and theoretical studies including electron paramagnetic resonance spectroscopy and density functional theory computations verify the formation of the FeI species. The study presents the first example for the seemingly paradoxical embedding of low‐valent metal species in high‐valent metal oxide anions and opens new avenues for reductive electron transfer catalysis by polyoxometalates.
Distribution of Amyloid‐Like and Oligomeric Species from Protein Aggregation Kinetics
Authors: Silva Alexandra , Almeida Bruno , Fraga Joana S. , Taboada Pablo , Martins Pedro M. , Macedo‐Ribeiro Sandra
Published: September 2017

Amyloid fibrils and soluble oligomers are two types of protein aggregates associated with neurodegeneration. Classic therapeutic strategies try to prevent the nucleation and spread of amyloid fibrils, whilst diffusible oligomers have emerged as promising drug targets affecting downstream pathogenic processes. We developed a generic protein aggregation model and validate it against measured compositions of fibrillar and non‐fibrillar assemblies of ataxin‐3, a protein implicated in Machado–Joseph disease. The derived analytic rate‐law equations can be used to 1) identify the presence of parallel aggregation pathways and 2) estimate the critical sizes of amyloid fibrils. The discretized population balance supporting our model is the first to quantitatively fit time‐resolved measurements of size and composition of both amyloid‐like and oligomeric species. The new theoretical framework can be used to screen a new class of drugs specifically targeting toxic oligomers.
Polymeric 3D printed structures for soft‐tissue engineering
Authors: Stratton Scott , Manoukian Ohan S. , Patel Ravi , Wentworth Adam , Rudraiah Swetha , Kumbar Sangamesh G.
Published: September 2017

Three‐dimensional (3D) printing, or rapid prototyping, is a fabrication technique that is used for various engineering applications with advantages such as mass production and fine tuning of spatial‐dimensional properties. Recently, this fabrication method has been adopted for tissue engineering applications due to its ability to finely tune porosity and create precise, uniform, and repeatable structures. This review aims to introduce 3D printing applications in soft‐tissue engineering and regenerative medicine including state‐of‐the‐art scaffolds and key future challenges. Furthermore, 3D printing of individual cells, an evolution of traditional 3D printing technology which represents a cutting‐edge technique for the creation of cell seeded scaffolds in vitro, is discussed. Key advances demonstrate the advantages of 3D printing, while also highlighting potential shortcomings to improve upon. It is clear that as 3D printing technology continues to develop, it will serve as a truly revolutionary means for fabrication of structures and materials for regenerative applications. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 45569.
Comparison of molecular interactions of Ag2Te and CdTe quantum dots with human serum albumin by spectroscopic approaches
Authors: Xiao Qi , Liang Yu , Liu Yi , Lu Shuangyan , Huang Shan
Published: September 2017

Ag2Te quantum dots (QDs) have attracted great attention in biological applications due to their superior photoluminescence qualities and good biocompatibility, but their potential biotoxicity at a molecular biology level has been rarely discussed. In order to better understand the basic behavior of Ag2Te QDs in biological systems and compare their biotoxicity to cadmium‐containing QDs, a series of spectroscopic measurements was applied to reveal the molecular interactions of Ag2Te QDs and CdTe QDs with human serum albumin (HSA). Ag2Te QDs and CdTe QDs statically quenched the intrinsic fluorescence of HSA by electrostatic interactions, but Ag2Te QDs exhibited weaker quenching ability and weaker binding ability compared with CdTe QDs. Electrostatic interactions were the main binding forces and Sudlow's site I was the primary binding site during these binding interactions. Furthermore, micro‐environmental and conformational variations of HSA were induced by their binding interactions with two QDs. Ag2Te QDs caused less secondary structural and conformational change in HSA, illustrating the lower potential biotoxicity risk of Ag2Te QDs. Our results systematically indicated the molecular binding mechanism of Ag2Te QDs with HSA, which provided important information for possible toxicity risk of these cadmium‐free QDs to human health.
Perinatal western‐type diet and associated gestational weight gain alter postpartum maternal mood
Authors: Bolton Jessica L. , Wiley Melanie G. , Ryan Bailey , Truong Samantha , Strait Melva , Baker Dana Creighton , Yang Nancy Y. , Ilkayeva Olga , O'Connell Thomas M. , Wroth Shelley W. , Sánchez Cristina L. , Swamy Geeta , Newgard Christopher , Kuhn Cynthia , Bilbo Staci D. , Simmons Leigh Ann
Published: September 2017

Introduction

The role of perinatal diet in postpartum maternal mood disorders, including depression and anxiety, remains unclear. We investigated whether perinatal consumption of a Western‐type diet (high in fat and branched‐chain amino acids [BCAA]) and associated gestational weight gain (GWG) cause serotonin dysregulation in the central nervous system (CNS), resulting in postpartum depression and anxiety (PPD/A).

Methods

Mouse dams were fed one of four diets (high‐fat/high BCAA, low‐fat/high BCAA, high‐fat, and low‐fat) prior to mating and throughout gestation and lactation. Postpartum behavioral assessments were conducted, and plasma and brain tissues assayed. To evaluate potential clinical utility, we conducted preliminary human studies using data from an extant sample of 17 primiparous women with high GWG, comparing across self‐reported postpartum mood symptoms using the Edinburgh Postnatal Depression Scale (EPDS) for percent GWG and plasma amino acid levels.

Results

Mouse dams fed the high‐fat/high BCAA diet gained more weight per kcal consumed, and BCAA‐supplemented dams lost weight more slowly postpartum. Dams on BCAA‐supplemented diets exhibited increased PPD/A‐like behavior, decreased dopaminergic function, and decreased plasma tyrosine and histidine levels when assessed on postnatal day (P)8. Preliminary human data showed that GWG accounted for 29% of the variance in EPDS scores. Histidine was also lower in women with higher EPDS scores.

Conclusions

These findings highlight the role of perinatal diet and excess GWG in the development of postpartum mood disorders.
Diagnostic impact of anterior segment angiography of limbal stem cell insufficiency in PAX6‐related aniridia
Authors: Käsmann‐Kellner Barbara , Latta Lorenz , Fries Fabian N. , Viestenz Arne , Seitz Berthold
Published: September 2017

PAX6 is a master gene of ocular development and postnatal ocular equilibrium. Congenital aniridia is the hallmark of PAX6 gene haploinsufficiency (Chr. 11 p. 13), but PAX6‐associated aniridia is a profound, progressive pan‐ocular developmental disorder often leading to blindness. There is congenital visual impairment with advancing loss of vision mainly due to secondary glaucoma and to corneal blindness caused by limbal stem cell insufficiency (LSCI). LSCI leads to ARK (aniridia‐related keratopathy), which typically develops in four stages. Incipient LSCI with vessels starting to grow into the cornea can be imaged by fluorescein anterior segment angiography, which enables fine vessels to be more easily detected than by routine slit lamp examination, especially in patients with nystagmus. Thus, clinical stage 1 ARK is often diagnosed at stage 2 by angiography. Corneal neovascularizations often start at the 12 and 6 positions and subsequently progress circumferentially, not at the 3 and 9 positions as previously believed. Anterior segment angiography can provide an easily standardizable tool for monitoring progress, treatment‐induced regress or stabilization of ARK. Especially in children, angiography could be used to monitor new treatment regimens for reducing LSCI. Angiography could enable treatment to begin earlier to preserve corneal hemostasis. In addition, the fact that vascularization often starts at the subpalpebral 6 and 12 positions as opposed to the 3 and 9 positions raises more questions concerning factors that promote LSCI and related corneal injuries. Clin. Anat. 31:392–397, 2018. © 2018 Wiley Periodicals, Inc.
Reliability for Nanosafety Research – Considerations on the Basis of a Comprehensive Literature Review
Authors: Krug Harald Friedrich , Nau Katja
Published: September 2017

After 15 years of intense research on the risks of nanomaterials, the evaluation of specific nanomaterials is still difficult. The more research is performed, the more studies which demonstrate critical effects of nanomaterials are published. In this regard, it should be noted that most published studies do not show usable toxicological results, although these are well‐cited as such and appear as headlines in the daily press. There is a lack of reliability of the scientific data, especially for nanosafety research. Here, this statement is illustrated by examples and solutions are shown.
Total synthesis and biological evaluation of spirotryprostatin A analogs
Authors: Ma Yangmin , Fan Chao , Jia Bin , Cheng Pei , Liu Jia , Ma Yuqiang , Qiao Ke
Published: September 2017

Based on the spirotryprostatin A structure, a series of compounds belonging to spiro‐indolyl diketopiperazine structural class were designed and synthesized, which embody an oxindole with an all‐carbon quaternary stereocenter. The total synthesis can efficiently be accessed in a seven‐step reaction sequence with 18–28% overall yield from commercially available materials, and a highly enantioselective 1,3‐dipolar cycloaddition, N‐acylation of the resulting stereochemically complex spiro[pyrrolidin‐3,3′‐oxindole]s core with Fmoc‐L‐pro‐Cl and spontaneous ring closure upon N‐deprotection were obtained. The synthesized compounds 13a–e and 15a–e were evaluated for their antibacterial activities. The result showed that compounds 13b and 15b were active only against Gram‐positive bacteria, and selective antibacterial activity was exhibited by compounds 13d and 13e against Streptococcus lactis. Further, all the remaining compounds showed a certain degree of antibacterial activity. In addition, the structure–activity relationship is also discussed.
Model Life Cycle in the Chemical Industry Using an Example of Virtual Commissioning
Authors: Yakut Nataliya , Krüning Kai , Foltin Gregor , Burger Jakob , Krauss Michael , Asprion Norbert , Bortz Michael , Roth Matthias
Published: September 2017

In der industriellen Praxis werden in verschiedenen Phasen des Lebenszyklus einer Anlage unterschiedliche Simulationswerkzeuge eingesetzt. Momentan ist noch keine Durchgängigkeit dieser Werkzeuge gegeben. Besonders der Wiederverwendung von Modellen sind enge Grenzen gesetzt. Aus diesem Grunde wurde im Rahmen dieser Arbeit ein Verfahren entwickelt, das es ermöglicht, dynamische mid‐fidelity Modelle aus schon vorhandenen stationären rigorosen Modellen systematisch und mit geringem Aufwand zu erzeugen und sie später für die virtuelle Inbetriebnahme von Automatisierungsapplikationen einzusetzen.
Lack of Bioequivalence Among Low‐dose, Enteric‐coated Aspirin Preparations
Authors: Cox Dermot , Fitzgerald Desmond J.
Published: September 2017

Low‐dose aspirin (75 mg or 81 mg) is considered to be the lowest effective dose for cardiovascular protection; however, the use of enteric preparations has created a source of variability in bioavailability. As part of regulatory requirements, we carried out bioequivalence tests for two 75 mg enteric‐coated aspirin preparations (Caprin and Protek) using Nu‐Seals 75 mg aspirin as the comparator. The primary endpoint was serum thromboxane levels after 14 days of treatment. Protek failed to meet bioequivalence, as it was significantly less effective than Nu‐Seals. In contrast, Caprin was not bioequivalent with Nu‐Seals but as it was more effective it was granted approval. However, 75 mg plain aspirin was found to be more effective than Nu‐Seals at inhibiting serum thromboxane production. Thus, there is significant variation in the ability of low‐dose aspirin preparations to inhibit serum thromboxane production.
Alveolar soft part sarcoma: A case report with emphasis on some unusual cytological features
Authors: Sood Neelam , Gulia Minakshi
Published: September 2017

Alveolar soft part sarcoma is a very rare, slow growing highly angiogenic tumor with poor prognosis. Most common site in children and infants is head and neck region and in adults it most commonly occurs in extremities especially thigh. In our case study, an 8 years old female patient presented with a gradually progressive left shoulder lump. FNAC from the lesion showed cellular smears with polyhedral and spindly cells showing abundant finely vacuolated cytoplasm, nuclear pleomorphism, intranuclear pseudoinclusions, and few bare nuclei. Perivascular arrangement of cells was peculiar in addition to the presence of intracytoplasmic metachromatic PAS positive diastase resistant granules. A presumptive diagnosis of alveolar soft part sarcoma with differentials of granular cell tumor and PEComa was considered and the lesion was excised. Although the histopathological features were not characteristic (ie, showing mainly solid pattern without classic alveolar pattern), immunohistochemistry were diagnostic (negative for S 100, Desmin, Cytokeratin, EMA, and moderate to strong nuclear positivity for TFE3). Thus, the diagnosis of alveolar soft part sarcoma was established. This case is being presented for its rarity and unique cytological and histopathological features.
Vaginal Enterobius vermicularis diagnosed on liquid‐based cytology during Papanicolaou test cervical cancer screening: A report of two cases and a review of the literature
Authors: Tsai Chun‐Yi , Junod Rachel , Jacot‐Guillarmod Martine , Beniere Charles , Ziadi Sonia , Bongiovanni Massimo
Published: September 2017

Enterobiasis is one of the most common human parasitic infections. It is considered an intestinal parasite, but cases of extra‐intestinal affections exist, notably infections of the female genital tract. Enterobius vermicularis (EV) eggs (or ova) have been found in the cervical smears of two patients in our institute during the last 16 years. No gynaecological or gastrointestinal symptoms were reported, and there was no known intestinal infection in these two cases. A review of the available literature revealed rare cases of vaginal enterobiasis, with a wide range of clinical presentations, many patients being asymptomatic. The diagnosis may sometimes be difficult, mainly because of the lack of clinical suspicion. However, cytological identification of EV in cervico‐vaginal smears is important, especially when considering the risk of ascending infections of the genital tract associated with severe complications.
Phase‐ and Morphology‐Controlled Synthesis of Zinc Molybdate for Excellent Photocatalytic Properties
Authors: Wang Dongming , Huang Maozhan , Zhuang Yan , Jia Hai‐lang , Sun Jianhua , Guan Mingyun
Published: September 2017

This paper reports the phase‐ and morphology‐controlled synthesis of zinc molybdate using a hydrothermal route. With increasing monomer concentrations, the morphology and phase of the products transfer from ZnMoO4 plates (monoclinic phase) to ZnMoO4·0.8H2O rod bundles (triclinic phase). The morphology and phase conversions of the products are monitored with the help of SEM, TEM, and XRD. A possible mechanism for the formation of the products is proposed. The optical properties of zinc molybdate are characterized. The band‐gap values of zinc molybdate are in the range of approximately 2.71–3.05 eV. With the use of the photocatalytic degradation of RhB as a probe reaction, the photocatalytic performance of α‐ and β‐zinc molybdate is investigated. The degradation efficiency of RhB over calcined α‐ZnMoO4·0.8H2O is up to 89 %. The calcined β‐ZnMoO4 plate exhibits the highest activity for the degradation of RhB, up to 98 %. The radical‐trapping experiments evidence ·O2– and H+ as being the main reactive species. Some possible factors influencing the photocatalytic activity of the products are discussed.
Addition of HO‐Acids to N,N‐Bis(oxy)enamines: Mechanism, Scope and Application to the Synthesis of Pharmaceuticals
Authors: Naumovich Yana A. , Golovanov Ivan S. , Sukhorukov Alexey Yu. , Ioffe Sema L.
Published: September 2017

The regioselectivity of the addition of HO‐acids to the activated π bond in N,N‐bis(oxy)enamines has been found to be dramatically dependent upon the solvent. Mechanistic investigations and quantum‐chemical calculations revealed that solvent affects the reaction pathway. In basic solvents (DMF, NMP, DMSO), N,N‐bis(oxy)enamines were converted into nitrosoalkenes by a Lewis base promoted process followed by oxy‐Michael addition of the HO‐acid. In non‐polar solvents (toluene, CH2Cl2), the reaction occurs by an acid‐promoted SN′ substitution of the N‐oxy‐group via a highly reactive N‐vinyl‐N‐alkoxynitrenium species. Based on these studies, general and efficient protocols for the oximinoalkylation of various HO‐acids (carboxylic acids, phenols, hydroxamic, phosphoric and sulfonic acids) employing readily available N,N‐bis(oxy)enamines were developed. These methods proved to be applicable to the post‐modification of natural molecules bearing acidic OH groups (such as steroidal hormones, bile acids, protected amino acids and peptides) and ligands (BINOL). The resulting α‐oxyoximes were demonstrated to be useful precursors of valuable 1,2‐amino alcohol or 1,2‐hydroxylamino alcohol derivatives, including the antiarrhythmic drug Mexiletine and a potent matrix metalloproteinase inhibitor.
Highly Reversible Lithium Polysulfide Semiliquid Battery with Nitrogen‐Rich Carbon Fiber Electrodes
Authors: Guo Xin , Li Kefei , Bao Weizhai , Zhao Yufei , Xu Jing , Liu Hao , Wang Guoxiu
Published: September 2017

Freestanding nitrogen‐doped carbon fiber (NCF) webs saturated with lithium polysulfide solution were prepared as semiliquid cathodes for lithium–sulfur batteries. The NCF webs not only facilitated the transportation of electrons and ions but also immobilized the polysulfide at the cathode side because of strong affinity between the polysulfide and the N‐doped carbon. As a result, these semiliquid cells demonstrated superior electrochemical performance at various current loads. A high reversible capacity of 900 mAh g−1 was achieved after 200 cycles at a current rate of 1 C.
Overexpression of F‐box only protein 31 predicts poor prognosis and deregulates p38α‐ and JNK‐mediated apoptosis in esophageal squamous cell carcinoma
Authors: Liu Jia , Lv Liang , Gong Jian , Tan Yuyong , Zhu Yun , Dai Yinghuan , Pan Xin , Huen Michael S.Y. , Li Bin , Tsao Sai Wah , Huo Jirong , Cheung Annie L.M.
Published: September 2017

F‐box only protein 31 (FBXO31), a subunit of the Skp1‐Cul1‐F box ubiquitin ligase, plays a crucial role in DNA damage response and tumorigenesis. Yet its expression and function vary in different types of human cancer. The expression of FBXO31 in esophageal squamous cell carcinoma (ESCC) and its association with clinicopathological features is not well studied. The underlying mechanism by which deregulated FBXO31 contributes to ESCC tumorigenesis is largely unknown. By immunohistochemical analysis of a tissue microarray containing 85 cases of ESCC and matched adjacent noncancerous tissue and an additional 10 cases of ESCC tissue samples, we found that FBXO31 was overexpressed in ESCC, and that its expression was significantly correlated with histological grade (p = 0.04) and clinical stage (p = 0.022). Higher expression of FBXO31 was associated with poor prognosis in univariate (p = 0.013) and multivariate (p = 0.014) analyses. We found that FBXO31 functioned as an antiapoptotic molecule in ESCC cells exposed to different types of genotoxic stress. Knockdown of FBXO31 inhibited serum‐starved cell viability and decreased tumorigenicity of ESCC cells. In addition, the antiapoptotic effects of FBXO31 were associated with deactivation of stress‐induced MAPK p38α and JNK. Furthermore, in vitro and in vivo data showed that silencing of FBXO31‐sensitized ESCC cells and tumors to cisplatin treatment. Taken together, in addition to revealing that FBXO31 is an independent prognostic marker for ESCC, our findings substantiate a novel regulatory role of FBXO31 in tumorigenesis and drug resistance of ESCC.
Ramsey theory on Steiner triples
Authors: Granath Elliot , Gyárfás András , Hardee Jerry , Watson Trent , Wu Xiaoze
Published: September 2017

We call a partial Steiner triple systemC(configuration)t‐Ramsey if for large enoughn(in terms of ), in everyt‐coloring of the blocks of any Steiner triple system STS(n) there is a monochromatic copy ofC. We prove that configurationCist‐Ramsey for everytin three cases:

Cis acyclic

every block ofChas a point of degree one

Chas a triangle with blocks 123, 345, 561 with some further blocks attached at points 1 and 4

This implies that we can decide for all but one configurations with at most four blocks whether they aret‐Ramsey. The one in doubt is thesailwith blocks 123, 345, 561, 147.
Using interpersonal process recall to compare patients’ accounts of resistance in two psychotherapies for generalized anxiety disorder
Authors: Morrison Nicholas R. , Constantino Michael J. , Westra Henny A. , Kertes Angela , Goodwin Brien J. , Antony Martin M.
Published: September 2017

In a trial examining whether cognitive‐behavioral therapy (CBT) could be improved by integrating motivational interviewing (MI) to target resistance, MI‐CBT outperformed CBT over 12‐month follow‐up (Westra, Constantino, & Antony, 2016). Given that effectively addressing resistance is both a theoretically and an empirically supported mechanism of MI's additive effect, we explored qualitatively patients’ experience of resistance, possibly as a function of treatment. For 5 patients from each treatment who exhibited early in‐session change ambivalence, and thus were at risk for later resistance, we conducted interpersonal process recall interviews after a session. Transcripts were analyzed with grounded theory and consensual qualitative research. A salient contrast in patient narratives was a sense of compliance engendered in standard CBT versus connection in MI‐CBT. Yet both narratives supported the superordinate category of resistance as an interpersonal process triggered by patient perceptions of therapist beliefs and behaviors. Findings contribute to the conceptualization of resistance from patients’ first‐hand accounts.
Effect of bimagrumab on thigh muscle volume and composition in men with casting‐induced atrophy
Authors: Rooks Daniel S. , Laurent Didier , Praestgaard Jens , Rasmussen Scott , Bartlett Michael , Tankó László B.
Published: September 2017

Background

Patients experiencing disuse atrophy report acute loss of skeletal muscle mass which subsequently leads to loss of strength and physical capacity. In such patients, especially the elderly, complete recovery remains a challenge even with improved nutrition and resistance exercise. This study aimed to explore the clinical potential of bimagrumab, a human monoclonal antibody targeting the activin type II receptor, for the recovery of skeletal muscle volume from disuse atrophy using an experimental model of lower extremity immobilization.

Methods

In this double‐blind, placebo‐controlled trial, healthy young men (n = 24; mean age, 24.1 years) were placed in a full‐length cast of one of the lower extremities for 2 weeks to induce disuse atrophy. After cast removal, subjects were randomized to receive a single intravenous (i.v.) dose of either bimagrumab 30 mg/kg (n = 15) or placebo (n = 9) and were followed for 12 weeks. Changes in thigh muscle volume (TMV) and inter‐muscular adipose tissue (IMAT) and subcutaneous adipose tissue (SCAT) of the thigh, maximum voluntary knee extension strength, and safety were assessed throughout the 12 week study.

Results

Casting resulted in an average TMV loss of −4.8% and comparable increases in IMAT and SCAT volumes. Bimagrumab 30 mg/kg i.v. resulted in a rapid increase in TMV at 2 weeks following cast removal and a +5.1% increase above pre‐cast levels at 12 weeks. In comparison, TMV returned to pre‐cast level at 12 weeks (−0.1%) in the placebo group. The increased adiposity of the casted leg was sustained in the placebo group and decreased substantially in the bimagrumab group at Week 12 (IMAT: −6.6%, SCAT: −3.5%). Knee extension strength decreased by ~25% in the casted leg for all subjects and returned to pre‐cast levels within 6 weeks after cast removal in both treatment arms. Bimagrumab was well tolerated with no serious or severe adverse events reported during the study.

Conclusions

A single dose of bimagrumab 30 mg/kg i.v. safely accelerated the recovery of TMV and reversal of accumulated IMAT following 2 weeks in a joint‐immobilizing cast.
Influence of scanning rate on quality of AFM image: Study of surface statistical metrics
Authors: Sobola Dinara , Ţălu Ştefan , Solaymani Shahram , Grmela Lubomír
Published: September 2017

The purpose of this work is to study the dependence of AFM‐data reliability on scanning rate. The three‐dimensional (3D) surface topography of the samples with different micro‐motifs is investigated. The analysis of surface metrics for estimation of artifacts from inappropriate scanning rate is presented. Fractal analysis was done by cube counting method and evaluation of statistical metrics was carrying out on the basis of AFM‐data. Combination of quantitate parameters is also presented in graphs for every measurement. The results indicate that the sensitivity to scanning rate growths with fractal dimension of the sample. This approach allows describing the distortion of the images against scanning rate and could be applied for dependences on the other measurement parameters. The article explains the relevance and comparison of fractal and statistical surface parameters for characterization of data distortion caused by inappropriate choice of scanning rate.
Synthesis of Novel Phthalazine Derivatives as Potential Anticancer and Antioxidant Agents Based on 1‐Chloro‐4‐(4‐phenoxyphenyl)phthalazine
Authors: Behalo Mohamed S. , Gad El‐karim Iman A. , Rafaat Randa
Published: September 2017

A new series of phthalazine derivatives was synthesized from the reaction of 1‐chloro‐4‐(4‐phenoxyphenyl)phthalazine as a reactive starting material with different carbon, nitrogen, oxygen, and sulfur nucleophiles. The structural formulae of all products were confirmed and characterized by elemental analyses and spectral data (IR, 1H NMR, 13C NMR, and mass spectra). Some of the synthesized derivatives were screened for their antitumor activity against four human tumor cell lines using MTT assay. In comparison with doxorubicin as standard drug, compounds 1, 20, and 25 showed the most potent cytotoxic effect. In addition, investigation of antioxidant activity revealed that hydrazinylphthalazine 20 has the highest activity.
Physico‐chemical and sensory characteristics of young dairy bull beef derived from two breed types across five production systems employing two first season feeding regimes
Authors: Nian Yingqun , Allen Paul , Prendiville Robert , Kerry Joseph P
Published: September 2017

BACKGROUND

The present study aimed to assess the physico‐chemical and sensory characteristics of Longissimus thoracis muscle from young dairy bulls: Holstein‐Friesian (HF) and Jersey × Holstein‐Friesian (JEX). Bulls slaughtered at 15 months of age differed with respect to the finishing system, whereas 19‐month‐old bulls differed in energy consumption during a second grazing season and finishing period. All bulls were offered different diets during the first grazing season.

RESULTS

Insoluble and total collagen contents increased with slaughter age, whereas collagen solubility and hue angle reduced with age. Bulls fed a higher concentrate finishing diet held a longer beef flavour. Intramuscular fat (IMF) content and beef flavour score were enhanced by higher concentrate intake during the second season and finishing period. Beef from a higher forage diet displayed a more intense red colour and higher thawing loss. There was limited effect of silage finishing or first and second grazing season on quality traits. Beef from JEX breed had a higher IMF content, higher flavour, juiciness and texture‐related scores while lower moisture content compared to HF beef.

CONCLUSION

The eating quality of beef from young dairy bulls was generally good. Slaughter age and the energy level of diet had obvious effects on quality characteristics. Cross‐breeding Jersey with the HF breed can improve the beef quality of young dairy bulls. © 2017 Society of Chemical Industry
Design optimization for clinical trials in early‐stage manifest Huntington's disease
Authors: Frost Chris , Mulick Amy , Scahill Rachael I. , Owen Gail , Aylward Elizabeth , Leavitt Blair R. , Durr Alexandra , Roos Raymund A. C. , Borowsky Beth , Stout Julie C. , Reilmann Ralf , Langbehn Douglas R. , Tabrizi Sarah J. , Sampaio Cristina ,   the TRACK‐HD Investigators
Published: September 2017

Objectives

The purpose of this study was to inform the design of randomized clinical trials in early‐stage manifest Huntington's disease through analysis of longitudinal data from TRACK‐Huntington's Disease (TRACK‐HD), a multicenter observational study.

Methods

We compute sample sizes required for trials with candidate clinical, functional, and imaging outcomes, whose aims are to reduce rates of change. The calculations use a 2‐stage approach: first using linear mixed models to estimate mean rates of change and components of variability from TRACK‐HD data and second using these to predict sample sizes for a range of trial designs.

Results

For each outcome, the primary drivers of the required sample size were the anticipated treatment effect and the duration of treatment. Extending durations from 1 to 2 years yielded large sample size reductions. Including interim visits and incorporating stratified randomization on predictors of outcome together with covariate adjustment gave more modest, but nontrivial, benefits. Caudate atrophy, expressed as a percentage of its baseline, was the outcome that gave smallest required sample sizes.

Discussion

Here we consider potential required sample sizes for clinical trials estimated from naturalistic observation of longitudinal change. Choice among outcome measures for a trial must additionally consider their relevance to patients and the expected effect of the treatment under study. For all outcomes considered, our results provide compelling arguments for 2‐year trials, and we also demonstrate the benefits of incorporating stratified randomization coupled with covariate adjustment, particularly for trials with caudate atrophy as the primary outcome. The benefits of enrichment are more debatable, with statistical benefits offset by potential recruitment difficulties and reduced generalizability. © 2017 International Parkinson and Movement Disorder Society
Role of WNT10A in failure of tooth development in humans and zebrafish
Authors: Yuan Qiuping , Zhao Min , Tandon Bhavna , Maili Lorena , Liu Xiaoming , Zhang Anqi , Baugh Evan H. , Tran Tam , Silva Renato M. , Hecht Jacqueline T. , Swindell Eric C. , Wagner Daniel S. , Letra Ariadne
Published: September 2017

Background

Oligodontia is a severe form of tooth agenesis characterized by the absence of six or more permanent teeth. Oligodontia has complex etiology and variations in numerous genes have been suggested as causal for the condition.

Methods

We applied whole‐exome sequencing (WES) to identify the cause of oligodontia in a 9‐year‐old girl missing 11 permanent teeth. Protein modeling and functional analysis in zebrafish were also performed to understand the impact of identified variants on the phenotype.

Results

We identified a novel compound heterozygous missense mutation in WNT10A (c.637G>A:p.Gly213Ser and c.1070C>T:p.Thr357Ile) as the likely cause of autosomal recessive oligodontia in the child. Affected residues are located in conserved regions and variants are predicted to be highly deleterious for potentially destabilizing the protein fold and inhibiting normal protein function. Functional studies in zebrafish embryos showed that wnt10a is expressed in the craniofacies at critical time points for tooth development, and that perturbations of wnt10a expression impaired normal tooth development and arrested tooth development at 5 days postfertilization (dpf). Furthermore, mRNA expression levels of additional tooth development genes were directly correlated with wnt10a expression; expression of msx1, dlx2b, eda, and axin2 was decreased upon wnt10a knockdown, and increased upon wnt10a overexpression.

Conclusions

Our results reveal a novel compound heterozygous variant in WNT10A as pathogenic for oligodontia, and demonstrate that perturbations of wnt10a expression in zebrafish may directly and/or indirectly affect tooth development recapitulating the agenesis phenotype observed in humans.
PET motion correction in context of integrated PET/MR: Current techniques, limitations, and future projections
Authors: Gillman Ashley , Smith Jye , Thomas Paul , Rose Stephen , Dowson Nicholas
Published: September 2017

Patient motion is an important consideration in modern PET image reconstruction. Advances in PET technology mean motion has an increasingly important influence on resulting image quality. Motion‐induced artifacts can have adverse effects on clinical outcomes, including missed diagnoses and oversized radiotherapy treatment volumes. This review aims to summarize the wide variety of motion correction techniques available in PET and combined PET/CT and PET/MR, with a focus on the latter. A general framework for the motion correction of PET images is presented, consisting of acquisition, modeling, and correction stages. Methods for measuring, modeling, and correcting motion and associated artifacts, both in literature and commercially available, are presented, and their relative merits are contrasted. Identified limitations of current methods include modeling of aperiodic and/or unpredictable motion, attaining adequate temporal resolution for motion correction in dynamic kinetic modeling acquisitions, and maintaining availability of the MR in PET/MR scans for diagnostic acquisitions. Finally, avenues for future investigation are discussed, with a focus on improvements that could improve PET image quality, and that are practical in the clinical environment.
The role of Bézier extraction in adaptive isogeometric analysis: Local refinement and hierarchical refinement
Authors: de Borst R. , Chen L.
Published: September 2017

We present 2 adaptive refinement techniques, namely, adaptive local refinement and adaptive hierarchical refinement, for isogeometric analysis. An element‐wise point of view is adopted, exploiting Bézier extraction, which facilitates the implementation of adaptive refinement in isogeometric analysis. Locally refined and hierarchical T‐splines are used for the description of the geometry as well as for the approximation of the solution space in the analysis. The refinement is conducted with the aid of a subdivision operator, which is computed by again exploiting the Bézier extraction operator. The concept and algorithm of an element‐based adaptive isogeometric analysis are illustrated. Numerical examples are given to examine the accuracy, the convergence, and the condition number.
A quasi‐static discontinuous Galerkin configurational force crack propagation method for brittle materials
Authors: Bird Robert , Coombs Will , Giani Stefano
Published: September 2017

This paper presents a framework for r‐adaptive quasi‐static configurational force (CF) brittle crack propagation, cast within a discontinuous Galerkin (DG) symmetric interior penalty (SIPG) finite element scheme. Cracks are propagated in discrete steps, with a staggered algorithm, along element interfaces, which align themselves with the predicted crack propagation direction. The key novelty of the work is the exploitation of the DG face stiffness terms existing along element interfaces to propagate a crack in a mesh‐independent r‐adaptive quasi‐static fashion, driven by the CF at the crack tip. This adds no new degrees of freedom to the data structure. Additionally, as DG methods have element‐specific degrees of freedom, a geometry‐driven p‐adaptive algorithm is also easily included allowing for more accurate solutions of the CF on a moving crack front. Further, for nondeterminant systems, we introduce an average boundary condition that restrains rigid body motion leading to a determinant system. To the authors' knowledge, this is the first time that such a boundary condition has been described. The proposed formulation is validated against single and multiple crack problems with single‐ and mixed‐mode cracks, demonstrating the predictive capabilities of the method.
A scattering‐based algorithm for wave propagation in one dimension
Authors: Gibson Peter C.
Published: September 2017

We present an explicit numerical scheme to solve the variable coefficient wave equation in one space dimension with minimal restrictions on the coefficient and initial data.
Pediatric flexible and rigid bronchoscopy in European centers—Availability and current practice
Authors: Schramm Dirk , Yu Yin , Wiemers Anna , Vossen Christina , Snijders Deborah , Krivec Uros , Priftis Kostas , Eber Ernst , Pohunek Petr
Published: September 2017

Aim

Eighteen years have passed since the last European survey concerning practices in pediatric bronchoscopy was conducted. Therefore, members of the European Respiratory Society (ERS) Pediatric Bronchology Group 7.7, initiated the “European Pediatric Bronchoscopy Survey 2015,” which aimed to assess the current state of this evolving diagnostic and therapeutic procedure in the field of pediatric respiratory medicine.

Method

A questionnaire was sent to national representatives of 44 European countries with the request to distribute it to all centers performing pediatric bronchoscopies. Questions concerned the following areas of interest: number of procedures, personnel and technical equipment, indications, complications, anesthesia, and diagnostic possibilities.

Results

In total, 198 European centers from 33 European countries participated in the survey. From 2012 to 2014 a total of 57 145 bronchoscopies were reported. Both flexible and rigid techniques were available at most of the centers. The most frequently mentioned indications were suspected aspiration, infection, radiographic abnormalities, airway obstruction, and cough.

Hypoxemia, airway obstruction, and cough were the most common complications mentioned, followed by airway hemorrhage. Most centers were able to perform bronchoalveolar lavage (BAL) and endobronchial biopsies and some performed more special procedures, such as transbronchial biopsies. Interventions like balloon dilation, laser procedures, or stent placement were less common and rarely available.

Conclusion

Compared to the 1997 survey, our results suggest that pediatric bronchoscopy has become more widely available and established in Europe. Different practices in individual countries suggest that more effort should be put on standardizing bronchoscopic procedures across Europe.
Trans‐nasal flexible bronchoscopy in wheezing children: Diagnostic yield, impact on therapy, and prevalence of laryngeal cleft
Authors: Boesch Richard P. , Baughn Julie M. , Cofer Shelagh A. , Balakrishnan Karthik
Published: September 2017

Aim

Persistent or recurrent wheezing is a common indication for flexible bronchoscopy, as anatomic and infectious or inflammatory changes are highly prevalent. We sought to evaluate the prevalence of anatomic, infectious, and inflammatory disease in a cohort of children undergoing flexible bronchoscopy for wheezing or poorly controlled asthma.

Methods

We retrospectively reviewed all children <18 years old who underwent flexible bronchoscopy at our center from October 29, 2012‐December 31, 2016 for the primary or secondary indication of wheezing (persistent, frequently recurring, or atypical) or poorly controlled asthma.

Results

A total of 101 procedures were identified in 94 patients, aged 3 months to 18 years. Potential anatomic causes for wheezing identified in 45.7% of patients and inflammatory changes in 49.5% of procedures. This included the identification of a laryngeal cleft in 17% for which half required medical or surgical management. Tracheobronchomalacia was the most commonly identified anatomic lesion. Thirty children from this cohort had poorly controlled asthma. Among this subgroup, 54% had increased neutrophils on BAL and 30% had an anatomic contributor to wheezing, including one with a laryngeal cleft. Based on findings from flexible bronchoscopy, management changes made in 63.8% of patients. This included medication changes in 54 and surgical intervention in 9.

Discussion

We conclude that transnasal flexible bronchoscopy has high yield in children with recurrent, persistent, or atypical wheezing and those with poorly controlled asthma. Laryngeal cleft has a reasonably high prevalence that warrants specific evaluation in this population.
Hyperactive mTOR induces neuroendocrine differentiation in prostate cancer cell with concurrent up‐regulation of IRF1
Authors: Kanayama Mayuko , Hayano Toshiya , Koebis Michinori , Maeda Tatsuya , Tabe Yoko , Horie Shigeo , Aiba Atsu
Published: September 2017

Background

Neuroendocrine‐differentiated prostate cancer (NEPCa) is refractory to androgen deprivation therapy and shows a poor prognosis. The underlying mechanisms responsible for neuroendocrine differentiation (NED) are yet to be clarified. In this study, we investigated the role of mammalian target of rapamycin (mTOR) in NEPCa.

Methods

We utilized a gain‐of‐function analysis by establishing a human PCa LNCaP stable line that expresses hyperactive mTOR (LNCaP‐mTOR). Then, we employed a comprehensive mass spectrometric analysis to identify a key transcription factor in LNCaP‐mTOR, followed by a loss‐of‐function analysis using CRISPR/Cas system.

Results

The activation of mTOR induced NED. We observed significant cell growth arrest in NED of LNCaP‐mTOR, which accompanied increased expression of p21WAF1/CIP1. A comprehensive mass spectrometric analysis identified interferon regulatory factor 1 (IRF1) as a key transcription factor in growth arrest of LNCaP‐mTOR. The disruption of IRF1 gene in LNCaP‐mTOR reversed cell growth arrest along with the suppression of its target p21WAF1/CIP1. These results indicate that the growth arrest in NED is at least in part dependent on IRF1 through the induction of p21WAF1/CIP1.

Conclusions

We identified active mTOR as a novel inducer of NED, and elucidated a mechanism underlying the malignant transformation of NEPCa by recapitulating NED in vitro.
Sexual steroids in serum and prostatic tissue of human non‐cancerous prostate (STERPROSER trial)
Authors: Neuzillet Yann , Raynaud Jean‐Pierre , Radulescu Camélia , Fiet Jean , Giton Franck , Dreyfus Jean‐François , Ghoneim Tarek P. , Lebret Thierry , Botto Henry
Published: September 2017

Background

The specific involvement of the sex steroids in the growth of the prostatic tissue remains unclear. Sex steroid concentrations in plasma and in fresh surgical samples of benign central prostate were correlated to prostate volume.

Methods

Monocentric prospective study performed between September 2014 and January 2017. Age, obesity parameters, and both serum and intraprostatic concentrations of sex steroids were collected complying with the latest Endocrine Society guidelines and the steroids assessed by GC/MS. Statistical calculations were adjusted for age and body mass index (BMI).

Results

Thirty‐two patients, equally divided between normal‐ and high‐volume prostate groups, were included in the analysis. High‐volume prostate patients were older, heavier and had higher BMI. Comparison adjusted for age and BMI showed higher DHT concentrations in high‐volume prostate. Both normal‐ and high‐volume prostate tissues concentrate sex steroids in a similar way. Comparison of enzymatic activity surrogate marker ratios within tissue highlighted similar TT/E1 and TT/E2 ratios, and higher DHT/E1 ratio and lower DHT/PSA ratio in the high‐volume prostates.

Conclusions

STERPROSER trial provides evidence for higher DHT concentration in highvolume prostates, that could reflect either higher 5‐alpha reductase expression or lower expression of downstream metabolizing enzymes such as 3a‐hydoxysteroid dehydrogenase.