bluuebunny/crossref_metadata_2025_split huggingface dataset:
Copper(II)–Thymine Coordination Polymer Nanoribbons as Potential Oligonucleotide Nanocarriers
Authors: Vegas Verónica G. , Lorca Romina , Latorre Ana , Hassanein Khaled , Gómez‐García Carlos J. , Castillo Oscar , Somoza Álvaro , Zamora Félix , Amo‐Ochoa Pilar 
Published: December 2016

AbstractThe direct reaction between copper nitrate, thymine‐1‐acetic acid, and 4,4′‐bipyridine in water leads to the formation of a blue colloid comprising uniform crystalline nanoribbons (length >1 μm; width ca. 150–185 nm; diameter ca. 15–60 nm) of a coordination polymer. The polymer displays a thymine‐based structure freely available for supramolecular interactions. These nanostructures show significant selective interaction with single‐stranded oligonucleotides based on adenine. Remarkably, they present low cell toxicity in three cell lines–despite the copper(II) content–and can be used as nanocarriers of oligonucleotides. These results suggest the potential of these types of nanostructures in several biological applications.
Efficient Synthesis of Trifluoromethyl Amines through a Formal Umpolung Strategy from the Bench‐Stable Precursor (Me4N)SCF3
Authors: Scattolin Thomas , Deckers Kristina , Schoenebeck Franziska 
Published: December 2016

AbstractReported herein is the one‐pot synthesis of trifluoromethylated amines at room temperature using the bench‐stable (Me4N)SCF3 reagent and AgF. The method is rapid, operationally simple and highly selective. It proceeds via a formal umpolung reaction of the SCF3 with the amine, giving quantitative formation of thiocarbamoyl fluoride intermediates within minutes that can readily be transformed to N‐CF3. The mildness and high functional group tolerance render the method highly attractive for the late‐stage introduction of trifluoromethyl groups on amines, as demonstrated herein for a range of pharmaceutically relevant drug molecules.
Confinement Alters the Structure and Function of Calmodulin
Authors: Xu Guohua , Cheng Kai , Wu Qiong , Liu Maili , Li Conggang 
Published: December 2016

AbstractMany cellular reactions involving proteins, including their biosynthesis, misfolding, and transport, occur in confined compartments. Despite its importance, a structural basis of understanding of how confined environments alter protein function is still lacking. Herein, we explore structure–function correlations of calmodulin (CaM), a multidomain protein involved in many calcium‐mediated signaling pathways, in reverse micelles. Confinement dramatically alters CaM structure and function. The protein forms an extended structure in bulk water, but becomes compacted in reverse micelles. In addition, confinement changes the function of CaM. Specifically, the protein binds the MLCK, AcN19, and somatostatin peptides in dilute buffer, but binds only the MLCK and AcN19 peptides in reverse micelles. In summary, we determined a new CaM structure in reverse micelles and demonstrate that confinement can modulate both protein structure and function.
Synthese meta‐funktionalisierter Pyridine über selektive dehydrierende Heterokondensation von β‐ und γ‐Aminoalkoholen
Authors: Hille Toni , Irrgang Torsten , Kempe Rhett 
Published: December 2016

AbstractNeue Reaktionen, in denen Alkohole in bedeutende Verbindungsklassen umgewandelt werden, gewinnen zunehmend an Bedeutung, da ihre Entwicklung zur Erhaltung unseres fossilen Kohlenstoffmaterials und zur Reduzierung der CO2‐Emissionen beiträgt. Zwei Schlüsselkonzepte für die katalytische Alkoholkonvertierung sind das Borrowing‐Hydrogen‐ oder Hydrogen‐Autotransfer‐Konzept und das Konzept der akzeptorlosen dehydrierenden Kondensation. Hier werden beide Konzepte zur Synthese von meta‐funktionalisierten Pyridinen kombiniert. Zuerst werden Diole und Amine zu β‐Aminoalkoholen verknüpft, die danach mit γ‐Aminoalkoholen eine selektive dehydrierende Heterokondensation durchlaufen können. PN5P‐Pinzettenligand‐stabilisierte Ir‐Katalysatoren vermitteln die Reaktionen am effizientesten. Alle hier beschriebenen Beispiele von 3‐Aminopyridinen wurden erstmals synthetisiert, was den Innovationsgrad der Methode und die Probleme bei der Synthese derartiger meta‐funktionalisierter Pyridine betont.
Dehydrogenation of the NH−NH Bond Triggered by Potassium tert‐Butoxide in Liquid Ammonia
Authors: Wang Lei , Ishida Akiko , Hashidoko Yasuyuki , Hashimoto Makoto 
Published: December 2016

AbstractA novel strategy for the dehydrogenation of the NH−NH bond is disclosed using potassium tert‐butoxide (tBuOK) in liquid ammonia (NH3) under air at room temperature. Its synthetic value is well demonstrated by the highly efficient synthesis of aromatic azo compounds (up to 100 % yield, 3 min), heterocyclic azo compounds, and dehydrazination of phenylhydrazine. The broad application of this strategy and its benefit to chemical biology is proved by a novel, convenient, one‐pot synthesis of aliphatic diazirines, which are important photoreactive agents for photoaffinity labeling.
Synthesis, Characterization, and Computational Analysis of the Dialanate Dianion, [H3Al‐AlH3]2−: A Valence Isoelectronic Analogue of Ethane
Authors: Bonyhady Simon J. , Holzmann Nicole , Frenking Gernot , Stasch Andreas , Jones Cameron 
Published: December 2016

AbstractThe first example of a well‐defined binary, low‐oxidation‐state aluminum hydride species that is stable at ambient temperature, namely the dianion in [{(DepNacnac)Mg}2(μ‐H)]2[H3Al‐AlH3] (DepNacnac=[(DepNCMe)2CH]−, Dep=2,6‐diethylphenyl), has been prepared via a magnesium(I) reduction of the alanate complex, (DepNacnac)Mg(μ‐H)3AlH(NEt3). An X‐ray crystallographic analysis has shown the compound to be a contact ion complex, which computational studies have revealed to be the source of the stability of the aluminum(II) dianion.
Amidinyl Radical Formation through Anodic N−H Bond Cleavage and Its Application in Aromatic C−H Bond Functionalization
Authors: Zhao Huai‐Bo , Hou Zhong‐Wei , Liu Zhan‐Jiang , Zhou Ze‐Feng , Song Jinshuai , Xu Hai‐Chao 
Published: December 2016

AbstractWe report herein an atom‐economical and sustainable approach to access amidinyl radical intermediates through the anodic cleavage of N−H bonds. The resulting nitrogen‐centered radicals undergo cyclizations with (hetero)arenes, followed by rearomatization, to afford functionalized tetracyclic benzimidazoles in a highly straightforward and efficient manner. This metal‐ and reagent‐free C−H/N−H cross‐coupling reaction exhibits a broad substrate scope and proceeds with high chemoselectivity.
A Unique Blend of 2‐Fluorenyl‐2‐anthracene and 2‐Anthryl‐2‐anthracence Showing White Emission and High Charge Mobility
Authors: Chen Mengyun , Zhao Yang , Yan Lijia , Yang Shuai , Zhu Yanan , Murtaza Imran , He Gufeng , Meng Hong , Huang Wei 
Published: December 2016

AbstractWhite‐light‐emitting materials with high mobility are necessary for organic white‐light‐emitting transistors, which can be used for self‐driven OLED displays or OLED lighting. In this study, we combined two materials with similar structures—2‐fluorenyl‐2‐anthracene (FlAnt) with blue emission and 2‐anthryl‐2‐anthracence (2A) with greenish‐yellow emission—to fabricate OLED devices, which showed unusual solid‐state white‐light emission with the CIE coordinates (0.33, 0.34) at 10 V. The similar crystal structures ensured that the OTFTs based on mixed FlAnt and 2A showed high mobility of 1.56 cm2 V−1 s−1. This simple method provides new insight into the design of high‐performance white‐emitting transistor materials and structures.
Development of Chemical Tools to Monitor and Control Isoaspartyl Peptide Methyltransferase Activity
Authors: Kimura Yusuke , Komatsu Toru , Yanagi Kouichi , Hanaoka Kenjiro , Ueno Tasuku , Terai Takuya , Kojima Hirotatsu , Okabe Takayoshi , Nagano Tetsuo , Urano Yasuteru 
Published: December 2016

AbstractWe have established a coupled assay system targeting protein l‐isoaspartyl methyltransferase (PIMT), a key enzyme in the metabolism of isoaspartyl peptides and proteins. The system utilizes a fluorogenic peptide probe containing an isoaspartyl residue at the P1′ position of the caspase‐3 recognition sequence. Following PIMT‐catalyzed methyl transfer reaction, the methylated probe is specifically cleaved by caspase‐3 to give fluorescence activation. High‐throughput screening of our chemical library with this assay system identified PIMT inhibitors that may be useful as leads in the design of chemical probes for controlling PIMT activity.
Synthesis of meta‐Functionalized Pyridines by Selective Dehydrogenative Heterocondensation of β‐ and γ‐Amino Alcohols
Authors: Hille Toni , Irrgang Torsten , Kempe Rhett 
Published: December 2016

AbstractNew reactions that convert alcohols into important classes of compounds are becoming increasingly important as their development contributes to the conservation of our fossil carbon feedstock and the reduction of CO2 emissions. Two key catalytic alcohol conversion concepts are borrowing hydrogen or hydrogen autotransfer and acceptorless dehydrogenative condensation. Herein, we combined both concepts to synthesize meta‐functionalized pyridines. First, diols and amines were linked to β‐amino alcohols, which can then undergo a selective dehydrogenative heterocondensation with γ‐amino alcohols. Iridium catalysts stabilized by PN5P pincer ligands that were developed in our laboratory mediate the reactions most efficiently. All of the 3‐aminopyridines that we describe in this paper have been synthesized for the first time, emphasizing the degree of innovation of this method and the problems associated with the synthesis of such meta‐functionalized pyridines.
Room‐Temperature Arylation of Thiols: Breakthrough with Aryl Chlorides
Authors: Jiang Min , Li Haifang , Yang Haijun , Fu Hua 
Published: December 2016

AbstractThe formation of aryl C−S bonds is an important chemical transformation because aryl sulfides are valuable building blocks for the synthesis of biologically and pharmaceutically active molecules and organic materials. Aryl sulfides have traditionally been synthesized through the transition‐metal‐catalyzed cross‐coupling of aryl halides with thiols. However, the aryl halides used are usually bromides and iodides; readily available, low‐cost aryl chlorides often not reactive enough. Furthermore, the deactivation of transition‐metal catalysts by thiols has forced chemists to use high catalyst loadings, specially designed ligands, high temperatures, and/or strong bases, thus leading to high costs and the incompatibility of some functional groups. Herein, we describe a simple and efficient visible‐light photoredox arylation of thiols with aryl halides at room temperature. More importantly, various aryl chlorides are also effective arylation reagents under the present conditions.
Pedestrian crowd tactical‐level decision making during emergency evacuations
Authors: Haghani Milad , Sarvi Majid 
Published: December 2016

SummaryThis paper investigates pedestrian crowd tactical‐level decision making during emergency evacuations. Of particular interest is crowd exit‐choice behaviour. Two sources of stated choice data are collected and combined. One data set is derived from an experiment linked to a real‐life exit choice experience of participants (in a non‐evacuation setting). We examine aspects that have often been taken for granted in the literature in connection with egress behaviour of crowds during emergencies. We quantify evacuees' trade‐off between “distance”, “density”, “exit visibility” and “directional density” as well as the interactive effect between exit visibility and tendency to follow others. A comprehensive random‐utility analysis is conducted ranging from traditionally practiced models to the state‐of‐the‐practice methods such as random‐coefficient nested logit. Our findings suggest that (i) unless evacuees face certain levels of uncertainty in the escape environment; flows of crowd are unlikely to be followed. Otherwise, most evacuees perceive other individuals as potential sources of congestion and extra delay (generalisation to situations where crowd is completely unfamiliar with the egress geometry, however, may require careful scrutiny). (ii) Evacuees mostly prefer visible exits over the exits whose congestion level is unknown to them (i.e. the tendency to minimise ambiguity). (iii) The presence of attribute uncertainty (e.g. exit visibility) significantly changes the impact of observing decisions of others on each individual choice maker. We also found out that (iv) spatial distribution of exits has a significant influence on evacuees' decisions (presenting itself in the form of violating the IIA assumption). (v) The marginal weights that different individuals place upon attributes of exits are significantly heterogeneous. (vi) There is meaningful correlation between certain utility weights of individual evacuees. These behavioural findings can provide significant behavioural insight essential for safe evacuation planning and accurate forecast of evacuees' behaviour. Copyright © 2016 John Wiley & Sons, Ltd.
Shared molecular networks in orofacial and neural tube development
Authors: Kousa Youssef A. , Mansour Tamer A. , Seada Haitham , Matoo Samaneh , Schutte Brian C. 
Published: December 2016

BackgroundSingle genetic variants can affect multiple tissues during development. Thus it is possible that disruption of shared gene regulatory networks might underlie syndromic presentations. In this study, we explore this idea through examination of two critical developmental programs that control orofacial and neural tube development and identify shared regulatory factors and networks. Identification of these networks has the potential to yield additional candidate genes for poorly understood developmental disorders and assist in modeling and perhaps managing risk factors to prevent morbidly and mortality.MethodsWe reviewed the literature to identify genes common between orofacial and neural tube defects and development. We then conducted a bioinformatic analysis to identify shared molecular targets and pathways in the development of these tissues. Finally, we examine publicly available RNA‐Seq data to identify which of these genes are expressed in both tissues during development.ResultsWe identify common regulatory factors in orofacial and neural tube development. Pathway enrichment analysis shows that folate, cancer and hedgehog signaling pathways are shared in neural tube and orofacial development. Developing neural tissues differentially express mouse exencephaly and cleft palate genes, whereas developing orofacial tissues were enriched for both clefting and neural tube defect genes.ConclusionThese data suggest that key developmental factors and pathways are shared between orofacial and neural tube defects. We conclude that it might be most beneficial to focus on common regulatory factors and pathways to better understand pathology and develop preventative measures for these birth defects. Birth Defects Research 109:169–179, 2017. © 2016 Wiley Periodicals, Inc.
The Value Relevance of Environmental Audits: Evidence from Japan
Authors: Lee Ki‐Hoon , Park Bum‐Jin , Song Hakjoon , Yook Keun‐Hyo 
Published: December 2016

AbstractEnvironmental audits are implemented internally in order to monitor compliance with environmental laws, regulations and related accounting rules, and to develop recommendations for ways in which to improve environmental accounting processes and performance. In addition, external third‐party assurance on environmental information is used to verify whether firms’ disclosures on environmental information are in compliance with environmental accounting rules and regulations. We examine whether firms’ environmental audits positively affect their market values and whether third‐party assurance strengthens positive effects, using value relevance theory as a theoretical foundation. Our main tests are based on 266 Japanese manufacturing firms’ published environmental reports for the period 2010–2013. We find that the average market value of firms that implement environmental audits is 9 percent greater than those that do not. Further, we find that environmental audits positively affect firm value, largely through interaction with third‐party assurance. Copyright © 2016 John Wiley & Sons, Ltd and ERP Environment
Different Enzymatic Processing of γ‐Phosphoramidate and γ‐Phosphoester‐Modified ATP Analogues
Authors: Ermert Susanne , Hacker Stephan M. , Buntru Alexander , Scheffner Martin , Hauck Christof R. , Marx Andreas 
Published: December 2016

AbstractMonitoring the activity of ATP‐consuming enzymes provides the basis for elucidating their modes of action and regulation. Although a number of ATP analogues have been developed for this, their scope is restricted because of the limited acceptance by respective enzymes. In order to clarify which kind of phosphate‐modified ATP analogues are accepted by the α‐β‐phosphoanhydride‐cleaving ubiquitin‐activating enzyme 1 (UBA1) and the β‐γ‐phosphoanhydride‐cleaving focal adhesion kinase (FAK), we tested phosphoramidate‐ and phosphoester‐modified ATP analogues. UBA1 and FAK were able to convert phosphoramidate‐modified ATP analogues, even with a bulky modification like biotin. In contrast, a phosphoester‐modified analogue was poorly accepted. These results demonstrate that minor variations in the design of ATP analogues for monitoring ATP utilization have a significant impact on enzymatic acceptance.
Nuclear co‐repressor (NCoR) is required to maintain insulin sensitivity in C2C12 myotubes
Authors: Choudhary Abhijeet K. , Dey Chinmoy S. 
Published: December 2016

AbstractNuclear co‐repressor (NCoR) regulates peripheral insulin sensitivity; however, its role in modulating insulin sensitivity in skeletal muscle remains elusive. Present study investigated protein expression and effect of NCoR on insulin sensitivity in murine skeletal muscle cell line C2C12. Myotubes as compared to myoblasts of C2C12 cells were found to be more sensitive in response to insulin as increase in insulin‐stimulated phosphorylation of AKT at serine 473 residue (pAKTS473) was significantly higher in myotubes. Incidentally, reduced protein level of NCoR coincided with differentiation of myoblasts into myotubes of C2C12 cells. However, insulin stimulation per se failed to affect protein level of NCoR either in myoblasts or myotubes of C2C12 cells. To assess the role of NCoR on insulin sensitivity, NCoR was transiently knocked down using siRNA in myotubes of C2C12. In fact, transient silencing of NCoR led to significant reduction in insulin‐stimulated pAKTS473 and impaired glucose uptake. This observation is in contrast to published studies where NCoR has been reported to negatively regulate insulin signaling cascade. Furthermore, transient silencing of NCoR failed to improve insulin sensitivity in chronic hyperinsulinemia‐induced insulin‐resistant model of C2C12 cells. Importantly, inhibition of lysosomal protein degradation pathway using ammonium chloride restored protein level of NCoR but failed to increase glucose uptake in serum‐starved C2C12 myotubes. Collectively, data from present study show differential protein level of NCoR under different cell state (myoblast and myotubes) of C2C12 cells and NCoR proves to be vital for maintaining insulin sensitivity in C2C12 myotubes.
Effect of Shear Rate Distribution on Particle Aggregation in a Stirred Vessel
Authors: Masuda Hayato , Tsuda Kazuto , Matsui Keisuke , Komoda Yoshiyuki , Ohmura Naoto 
Published: December 2016

AbstractThe modeling of particle aggregation under a simple shear flow and the extension of the model to a stirred vessel is described. The model quantitatively demonstrates the change of the number of aggregates with time for each shear rate. This number increased with higher shear rate and, conversely, the aggregate size became small when raising the shear rate. This was because aggregates were broken by the stronger shear force. The number of aggregates for different impellers was determined. The shear rate was back‐calculated from the experimentally obtained aggregate size and the model equation. This shear rate was different from that estimated from the Metzner‐Otto method, consequently, some revisions of the Metzner‐Otto equation might be necessary for its application to particle aggregation.
Mediated Catalytic Voltammetry of Holo and Heme‐Free Human Sulfite Oxidases
Authors: Kalimuthu Palraj , Belaidi Abdel A. , Schwarz Guenter , Bernhardt Paul V. 
Published: December 2016

AbstractHerein, we report the electrocatalytic voltammetry of holo and heme‐free human sulfite oxidase (HSO) mediated by the synthetic iron complexes 1,2‐bis(1,4,7‐triaza‐1‐cyclononyl)ethane iron(III) bromide, ([Fe(dtne)]Br3.3H2O), potassium ferricyanide (K3[Fe(CN)6]), and ferrocene methanol (FM) at a 5‐(4′‐pyridinyl)‐1,3,4‐oxadiazole‐2‐thiol (Hpyt) modified gold working electrode. Holo HSO contains two electroactive redox cofactors, comprising a mostly negatively charged cyt b5 (heme) domain and a Mo cofactor (Moco) domain (the site of sulfite oxidation), where the surface near the active site is positively charged. We anticipated different catalytic voltammetry based on either repulsive or attractive electrostatic interactions between the holo or heme‐free enzymes and the positively or negatively charged redox mediators. Both holo and heme‐free HSO experimental catalytic voltammetry has been modeled by using electrochemical simulation across a range of sweep rates and concentrations of substrate and both positive and negatively charged electron acceptors ([Fe(dtne)]3+, [Fe(CN)6]3− and FM+), which provides new insights into the kinetics of the HSO catalytic mechanism. These mediator complexes have almost the same redox potential (all lying in the range +415 to +430 mV vs. NHE) and, thus, deliver the same driving force for electron transfer with the Mo cofactor. However, differences in the electrostatic affinities between HSO and the mediator have a significant influence on the electrocatalytic response.
MoS2/Carbon Nanotube Core–Shell Nanocomposites for Enhanced Nonlinear Optical Performance
Authors: Zhang Xiaoyan , Selkirk Andrew , Zhang Saifeng , Huang Jiawei , Li Yuanxin , Xie Yafeng , Dong Ningning , Cui Yun , Zhang Long , Blau Werner J. , Wang Jun 
Published: December 2016

AbstractNanocomposites of layered MoS2 and multi‐walled carbon nanotubes (CNTs) with core–shell structure were prepared by a simple solvothermal method. The formation of MoS2 nanosheets on the surface of coaxial CNTs has been confirmed by scanning electron microscopy, transmission electron microscopy, absorption spectrum, Raman spectroscopy, and X‐ray photoelectron spectroscopy. Enhanced third‐order nonlinear optical performances were observed for both femtosecond and nanosecond laser pulses over a broad wavelength range from the visible to the near infrared, compared to those of MoS2 and CNTs alone. The enhancement can be ascribed to the strong coupling effect and the photoinduced charge transfer between MoS2 and CNTs. This work affords an efficient way to fabricate novel CNTs based nanocomposites for enhanced nonlinear light–matter interaction. The versatile nonlinear properties imply a huge potential of the nanocomposites in the development of nanophotonic devices, such as mode‐lockers, optical limiters, or optical switches.