bluuebunny/crossref_metadata_2025_split huggingface dataset:
Identification of Active Sites and Structural Characterization of Reactive Ionic Intermediates by Cryogenic Ion Trap Vibrational Spectroscopy
Authors: Schwarz Helmut , Asmis Knut R. 
Published: January 2019

AbstractCryogenic ion trap vibrational spectroscopy paired with quantum chemistry currently represents the most generally applicable approach for the structural investigation of gaseous cluster ions that are not amenable to direct absorption spectroscopy. Here, we give an overview of the most popular variants of infrared action spectroscopy and describe the advantages of using cryogenic ion traps in combination with messenger tagging and vibrational predissociation spectroscopy. We then highlight a few recent studies that apply this technique to identify highly reactive ionic intermediates and to characterize their reactive sites. We conclude by commenting on future challenges and potential developments in the field.
Modifying LnHPDO3A Chelates for Improved T1 and CEST MRI Applications
Authors: Ferrauto Giuseppe , Delli Castelli Daniela , Leone Loredana , Botta Mauro , Aime Silvio , Baranyai Zsolt , Tei Lorenzo 
Published: January 2019

AbstractThe new ligand HPDO3MA [(R,R,R,R)‐10‐(2‐hydroxypropyl)‐α,α′,α′′‐trimethyl‐1,4,7,10‐tetraazacyclododecane‐1,4,7‐triacetic acid] was designed to combine and optimize the chemical properties of the macrocyclic ligands HPDO3A and DOTMA. The presence of the methyl groups on the acetic pendant arms of HPDO3A is expected to rigidify the structure of the ligand and favor an increase of the kinetic inertness of the Ln complexes. 1H NMR spectra of Eu(HPDO3MA) displayed the presence of two pairs of diastereoisomers: SAP (square antiprismatic) and TSAP (twisted square antiprismatic) isomers (56 and 44 %, respectively). In addition, 1H and 17O relaxometric NMR studies of Gd(HPDO3MA) showed approximately a 10 % increase in relaxivity and a faster water exchange rate with respect to Gd(HPDO3A). Moreover, a detailed chemical exchange saturation transfer (CEST) characterization of Yb(HPDO3MA) displayed a sensitivity about two times larger than that of Yb(HPDO3A) both in phantom and in cell labeling experiments. Finally, the kinetic inertness of Yb(HPDO3MA) was measured to be twice as high as that of Yb(HPDO3A), with a dissociation half‐life at physiological pH of about 2500 years.
A Diketopyrrolopyrrole‐Based Dimer as a Blue Pigment
Authors: Casutt Manuela , Dittmar Benedikt , Makowska Hanna , Marszalek Tomasz , Kushida Soh , Bunz Uwe H. F. , Freudenberg Jan , Jänsch Daniel , Müllen Klaus 
Published: January 2019

Abstract1,4‐Diketopyrrolo[3,4‐c]pyrroles (DPPs) constitute a class of hydrogen‐bonded pigments covering a color range from yellow–orange to dark violet. We report facile dimerization of a Boc‐substituted 3,6‐dithienyl‐DPP. The formed dimer shows brilliantly blue color as a result of the expansion of the chromophore. The soluble dimer acts as latent pigment and is converted to the corresponding pigment either via thermocleavage or acidic deprotection of the Boc groups. The synthesized pigment is characterized by high migrational stability in a polymer matrix and a clear blue color.
Ce(IO3)2F2⋅H2O: The First Rare‐Earth‐Metal Iodate Fluoride with Large Second Harmonic Generation Response
Authors: Abudouwufu Tushagu , Zhang Min , Cheng Shichao , Yang Zhihua , Pan Shilie 
Published: January 2019

AbstractInvited for the cover of this issue is Shilie Pan and co‐workers at Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences. The first rare‐earth iodate fluoride, Ce(IO3)2F2⋅H2O, has been synthesized, which produces a large second harmonic generation response. Read the full text of the article at 10.1002/chem.201804995.
Palladium‐Catalyzed Asymmetric Dihydroxylation of 1,3‐Dienes with Catechols
Authors: Fan Tao , Shen Hong‐Cheng , Han Zhi‐Yong , Gong Liu‐Zhu 
Published: January 2019

Summary of main observation and conclusionA palladium‐catalyzed asymmetric dihydroxylation of 1,3‐dienes with catechols is developed using chiral pyridinebis(oxazoline) ligands. Various chiral 2‐substituted 1,4‐benzodioxanes could be synthesized with moderate to high yields and enantioselectivities from readily available starting materials. The reaction is proposed to proceed through a cascade Wacker‐type hydroxypalladation/asymmetric allylation process.
Unpacking the Pathogen Box—An Open Source Tool for Fighting Neglected Tropical Disease
Authors: Veale Clinton G. L. 
Published: January 2019

AbstractThe Pathogen Box is a 400‐strong collection of drug‐like compounds, selected for their potential against several of the world's most important neglected tropical diseases, including trypanosomiasis, leishmaniasis, cryptosporidiosis, toxoplasmosis, filariasis, schistosomiasis, dengue virus and trichuriasis, in addition to malaria and tuberculosis. This library represents an ensemble of numerous successful drug discovery programmes from around the globe, aimed at providing a powerful resource to stimulate open source drug discovery for diseases threatening the most vulnerable communities in the world. This review seeks to provide an in‐depth analysis of the literature pertaining to the compounds in the Pathogen Box, including structure–activity relationship highlights, mechanisms of action, related compounds with reported activity against different diseases, and, where appropriate, discussion on the known and putative targets of compounds, thereby providing context and increasing the accessibility of the Pathogen Box to the drug discovery community.
Schwann cell guidance of nerve growth between synaptic sites explains changes in the pattern of muscle innervation and remodeling of synaptic sites following peripheral nerve injuries
Authors: Kang Hyuno , Tian Le , Thompson Wesley J. 
Published: January 2019

AbstractTerminal Schwann cells (SCs) are nonmyelinating glia that are a prominent component of the neuromuscular junction (NMJ) where motor neurons form synapses onto muscle fibers. These cells play important roles not only in development and maintenance of the neuromuscular synapse but also restoring synaptic function after nerve damage. In response to muscle denervation, terminal SCs undergo dramatic changes in their gene expression patterns as well as in their morphology, such as extending elaborate processes into inter‐junctional space. These SC processes serve as a path to guide axon terminal sprouts from nearby innervated junctions, promoting rapid reinnervation of denervated fibers. We studied the role of terminal SCs in synapse reformation by using two different fluorescent proteins to simultaneously label motor axons and SCs; we examined these junctions repeatedly in living animals using a fluorescence microscope. Here, we show that alterations in the patterns of muscle innervation following recovery from nerve injury can be explained by SC guidance of regenerating axons. In turn, this guidance leads to remodeling of the NMJ itself.
Differential innervation within a transverse plane of spinal gray matter by sensorimotor cortices, with special reference to the somatosensory cortices
Authors: Kameda Hiroshi , Murabe Naoyuki , Odagaki Kaoru , Mizukami Hiroaki , Ozawa Keiya , Sakurai Masaki 
Published: January 2019

ABSTRACTThe corticospinal (CS) neurons projecting to the cervical cord distribute not only in motor‐related cortical areas, but also in somatosensory areas, including the primary somatosensory cortex (S1). The exact functions of these widely distributed CS neurons are largely unknown, however. In this study, we injected mice with adeno‐associated virus encoding membrane‐binding fluorescent proteins to investigate the distribution of axons from CS neurons in different regions within a broad cortical area. We found that CS axons from the primary motor cortex (M1), the rostral part of S1 (S1r), and the caudal part of S1 (S1c) differentially project to specific compartments within the spinal gray matter of the seventh cervical cord segment: (a) M1 projects mainly to intermediate and ventral areas, (b) S1r to the mediodorsal area, and (c) S1c to the dorsolateral area. We also found that the projection from S1r, which corresponds to the forelimb area, largely overlaps the cutaneous afferent terminals from the forepaw (hand) in the dorsal horn, and we detected a similar relation between S1c and the trunk. Our findings suggest the existence of considerably fine somatotopic compartments within the dorsal horn that process somatosensation and descending information, which is provided mainly by S1 CS neurons and contribute to delicate control of sensory information in generation of movement.
Excited‐State Dynamics of [Ru(bpy)3]2+ Thin Films on Sensitized TiO2 and ZrO2
Authors: Leandri Valentina , Liu Peng , Sadollahkhani Azar , Safdari Majid , Kloo Lars , Gardner James M. 
Published: January 2019

AbstractThe excited state dynamics of Tris(2,2′‐bipyridine)ruthenium(II) hexafluorophosphate, [Ru(bpy)3(PF6)2], was investigated on the surface of bare and sensitized TiO2 and ZrO2 films. The organic dyes LEG4 and MKA253 were selected as sensitizers. A Stern–Volmer plot of LEG4‐sensitized TiO2 substrates with a spin‐coated [Ru(bpy)3(PF6)2] layer on top shows considerable quenching of the emission of the latter. Interestingly, time‐resolved emission spectroscopy reveals the presence of a fast‐decay time component (25±5 ns), which is absent when the anatase TiO2 semiconductor is replaced by ZrO2. It should be specified that the positive redox potential of the ruthenium complex prevents electron transfer from the [Ru(bpy)3(PF6)2] ground state into the oxidized sensitizer. Therefore, we speculate that the fast‐decay time component observed stems from excited‐state electron transfer from [Ru(bpy)3(PF6)2] to the oxidized sensitizer. Solid‐state dye sensitized solar cells (ssDSSCs) employing MKA253 and LEG4 dyes, with [Ru(bpy)3(PF6)2] as a hole‐transporting material (HTM), exhibit 1.2 % and 1.1 % power conversion efficiency, respectively. This result illustrates the possibility of the hypothesized excited‐state electron transfer.
Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride
Authors: Yadav Vivek K. , Mir Showkat H. , Singh Jayant K. 
Published: January 2019

AbstractWe explored the aspirin adsorption and their hydrogen evolution reaction (HER) activity in waste water of borocarbonitride sheets. Our results indicate that BCN sheets considered here show HER activity and exhibit superior performance regarding adsorption of aspirin in waste water in comparison with graphene and hexagonal boron nitride (h‐BN). The drug molecule (aspirin) possesses a strong affinity to BCN, with the order of binding energy on following the order BCN∼h‐BN>graphene. Upon drug adsorption, the band gap of h‐BN is found to be reduced by up to 33 %, whereas the bandgaps of graphene and BCN remain unaltered that makes BCN a potential candidate for HER in waste water.
Effects of cognitive behavioural therapy on verbal learning and memory in major depression: Results of a randomized controlled trial
Authors: Dannehl Katharina , Rief Winfried , Euteneuer Frank 
Published: January 2019

Major depression (MD) is often accompanied by deficits in cognitive functioning. Cognitive behavioural therapy (CBT) has beneficial effects on MD. The aim of this study was to examine whether CBT affects verbal learning and memory in patients with MD and whether CBT that emphasizes exercise during behavioural activation has additional effects on verbal performance. Ninety‐eight patients with MD were randomly assigned to CBT emphasizing either exercise during behavioural activation (CBT‐E) or CBT emphasizing pleasurable low‐energy activities (CBT‐C). A passive waiting list control group was also involved (WL). Thirty nondepressed age‐ and sex‐matched controls were included to examine potential verbal learning and memory alterations in MD at baseline. Neuropsychological measures were assessed at baseline and after 16 weeks of CBT and waiting time, respectively. Patients with MD demonstrated worse cognitive performance than healthy controls in verbal learning, recognition, and memory at baseline. After treatment, we found no improvements concerning verbal learning and memory performance compared with WL, with the exception of recognition memory. No differences were found between CBT conditions. Psychological treatments such as CBT seem to have limited influence on memory functions. Concerning recognition memory, our results contradict, in part, previous assumptions that cognitive impairments persists despite depressive symptom reduction.
Fluorine‐Substituted Tetraphenylethene Isomers with Different Triboluminescence Properties
Authors: Tu Jin , Liu Fan , Wang Jiaqiang , Li Xiaoyu , Gong Yanbin , Fan Yunhao , Han Mengmeng , Li Qianqian , Li Zhen 
Published: January 2019

AbstractThree isomers of fluorine‐substituted tetraphenylethenes (TPE) demonstrate totally different triboluminescence (TL) properties resulting from minor structural differences. Studying the photophysical properties, packing models, and the single‐crystal structure combined with density functional theory (DFT) calculations confirmed that bright TL emission can be attributed to the high emission intensity, strongintermolecular interactions and large dipole moments in the solid state, indicating that the introduction of fluorine atoms is an effective approach to obtain and modify the TL performance.
Approach to problem of minimizing network power consumption based on robust optimization
Authors: Das Bimal Chandra , Takahashi Satoshi , Oki Eiji , Muramatsu Masakazu 
Published: January 2019

SummaryIn this paper, a green and robust optimization model is introduced to minimize network power consumption, which allows fluctuations of traffic demands between source‐destination pairs in the network. Our model is based on the green hose model, where the traffic is bounded by just total outgoing and incoming amount at each node. In addition to the green hose model, we use the ellipsoidal uncertainty set to allow a different type of fluctuations in traffic demands. Here, the total amount of squared errors in traffic demands is bounded by a constant which controls the total admissible fluctuations over the network. Applying the conic duality, we formulate our model in the form of mixed‐integer second order cone programming (MISOCP) problem. Furthermore, we establish a relationship between our model and the green hose model with bound of link traffic (HLT) model, an developed version of the hose model known as the HLT. Numerical results demonstrate that each of the MISOCP problems can be solved to its optimality in a reasonable time by a general MISOCP solver, and that the proposed model has different tendency in performance with the green hose and green HLT models.
Analytical modeling of RLC protocol of LTE using stochastic reward nets
Authors: Gupta Shivani , Gupta Vandana 
Published: January 2019

SummaryRLC (radio link control) is a layer 2 protocol of LTE used for reliable transmission of data packets in communication networks. This protocol operates in three modes, namely, transparent mode (TM), unacknowledged mode (UM), and acknowledged mode (AM). In this paper, analytical models are developed to study the flow of data streams in all the three modes of the RLC protocol. Stochastic reward net (SRN) is adopted as a modeling technique as it easily captures various aspects of this protocol such as protocol data unit (PDU) transmission, assigning header with each PDU, requesting for status report, retransmission of PDU(s), management of PDU losses due to expiration of various timers (quick repeat timer, poll timer, status timer). Throughput, average delay and probability of PDU loss are evaluated as the performance measures using the SRN models. Based on these performance measures, a comparative study between the UM and AM is presented which depicts that the modes are performing their key functions decently. Analytical results are also validated via simulation.
Wnt/β‐catenin signaling in the mouse embryonic cranial mesenchyme is required to sustain the emerging differentiated meningeal layers
Authors: DiNuoscio Gregg , Atit Radhika P. 
Published: January 2019

AbstractCranial neural crest cells (CNCCs) give rise to cranial mesenchyme (CM) that differentiates into the forebrain meningeal progenitors in the basolateral and apical regions of the head. This occurs in close proximity to the other CNCC‐CM‐derivatives, such as calvarial bone and dermal progenitors. We found active Wnt signaling transduction in the forebrain meningeal progenitors in basolateral and apical populations and in the non‐meningeal CM preceding meningeal differentiation. Here, we dissect the source of Wnt ligand secretion and requirement of Wnt/β‐catenin signaling for the lineage selection and early differentiation of the forebrain meninges. We find persistent canonical Wnt/β‐catenin signal transduction in the meningeal progenitors in the absence of Wnt ligand secretion in the CM or surface ectoderm, suggesting additional sources of Wnts. Conditional mutants for Wntless and β‐catenin in the CM showed that Wnt ligand secretion and Wnt/β‐catenin signaling were dispensable for specification and proliferation of early meningeal progenitors. In the absence of β‐catenin in the CM, we found diminished laminin matrix and meningeal hypoplasia, indicating a structural and trophic role of mesenchymal β‐catenin signaling. This study shows that β‐catenin signaling is required in the CM for maintenance and organization of the differentiated meningeal layers in the basolateral and apical populations of embryonic meninges.
The effect of landscape structure on dispersal distances of the Eurasian red squirrel
Authors: Hämäläinen Suvi , Fey Karen , Selonen Vesa 
Published: January 2019

AbstractLandscape structure can affect dispersal and gene flow in a species. In urban areas, buildings, roads, and small habitat patches make the landscape highly fragmented and can inhibit movement and affect dispersal behavior. Similarly, in rural forested areas, large open areas, such as fields, may act as barriers to movement. We studied how landscape structure affects natal dispersal distances of Eurasian red squirrels (Sciurus vulgaris) in an urban area and a rural area in Finland, by monitoring juvenile red squirrels with radio telemetry. We observed extremely long dispersal distances—up to 16 km—in the rural study area, but shorter distances—on average only half a kilometer—in the urban study area. The landscape structure affected the eventual dispersal paths; in the rural landscape, dispersers favored spruce dominated areas and avoided fields along their dispersal route, although they occasionally even crossed wide fields. In the urban landscape, squirrels preferred areas with deciduous or coniferous trees. The movement steps made by dispersers were longer in the more hostile landscape compared to forested areas. Despite these effects on movement path, the landscape structure only had a minor effect on straight line dispersal distances moved from the natal nest. In other words, individuals moved longer distances and were likely to circumvent barriers in their path, but this did not affect how far they settled from their natal home. This result indicates that, although landscape structure has obvious effects on movement, it still may have only a small effect on other aspects of the population, for example, gene flow.
Ecological relevance of anabranch confluences: Hydrological and morphological effects
Authors: Blettler Martín C. M. , Amsler Mario L. , Espinola Luis A. , Rabuffetti Ana Pía , De Drago Ines Ezcurra , Drago Edmundo E. 
Published: January 2019

AbstractThe aim of the current study was to determine the ecological role of anabranch confluences at diverse hydrological regimes, taking into consideration the floodplain secondary channels of a large river as a case of study. In conducting this study, we used unpublished data from sampling campaigns performed in the past. Triplicate benthic sediment samples were taken at each station using a bottom grab and according to sampling protocols equal to the current ones. Benthic taxa were identified at the species and genus levels. According to our results, a protracted effect by the El Niño–Southern Oscillation (ENSO) phenomenon on benthic fauna structure was evident. This effect was observed not only in the confluences but also all along the rivers, reflecting its ecological effect at least 1.5 years after its occurrence. Thus, the ENSO effect on benthic organisms should not be treated like a “physical action–reaction” but rather as an ecological relationship with lag periods (“ecological inertia”) after its occurrence. On the other hand, one of the studied confluences was categorized as a “hydro‐geomorphic patch” along the river channel, resulting from shifts in hydraulic and sedimentological conditions, which are explained by local morphological features. This hydro‐geomorphic patch created a critical site of abrupt changes in ecological patterns, enhancing the biodiversity of the river system. However, this hydro‐geomorphic patch was not detected in another anabranch confluence, where the benthic assemblage was comparable with that recorded in straight sections. Accordingly, we concluded that the mere presence of an anabranch confluence is not a sufficient reason to assume enhancing local habitat heterogeneity or biodiversity.
Cardiac arrest in Wilson's disease after curative liver transplantation: a life‐threatening complication of myocardial copper excess?
Authors: Bobbio Emanuele , Forsgard Niklas , Oldfors Anders , Szamlewski Piotr , Bollano Entela , Andersson Bert , Lingbrant Marie , Bergh Niklas , Karason Kristjan , Polte Christian L. 
Published: January 2019

AbstractWe report the case of a 38‐year‐old man who presented with cardiac arrest 1 year after curative liver transplantation for Wilson's disease. Clinical work‐up proofed myocardial copper and iron accumulation using mass spectrometry, which led most likely to myocardial fibrosis as visualized by cardiovascular magnetic resonance (unprecedented delayed enhancement pattern) and endomyocardial biopsy. Consequently, cardiac arrest due to ventricular fibrillation and subsequent episodes of sustained ventricular tachycardia were considered as primary cardiac manifestation of Wilson's disease. This can, as illustrated by our case, occur even late after curative liver transplantation, which is an important fact that treating physicians should be aware of during clinical follow‐up of these patients.