bluuebunny/crossref_metadata_2025 huggingface dataset:
Counter-intuitive influence of Himalayan river morphodynamics on Indus Civilisation urban settlements
Authors: Singh Ajit , Thomsen Kristina J. , Sinha Rajiv , Buylaert Jan-Pieter , Carter Andrew , Mark Darren F. , Mason Philippa J. , Densmore Alexander L. , Murray Andrew S. , Jain Mayank , Paul Debajyoti , Gupta Sanjeev
Published: November 2017

Urbanism in the Bronze-age Indus Civilisation (~4.6–3.9 thousand years before the present, ka) has been linked to water resources provided by large Himalayan river systems, although the largest concentrations of urban-scale Indus settlements are located far from extant Himalayan rivers. Here we analyse the sedimentary architecture, chronology and provenance of a major palaeochannel associated with many of these settlements. We show that the palaeochannel is a former course of the Sutlej River, the third largest of the present-day Himalayan rivers. Using optically stimulated luminescence dating of sand grains, we demonstrate that flow of the Sutlej in this course terminated considerably earlier than Indus occupation, with diversion to its present course complete shortly after ~8 ka. Indus urban settlements thus developed along an abandoned river valley rather than an active Himalayan river. Confinement of the Sutlej to its present incised course after ~8 ka likely reduced its propensity to re-route frequently thus enabling long-term stability for Indus settlements sited along the relict palaeochannel.
A programmed cell division delay preserves genome integrity during natural genetic transformation in Streptococcus pneumoniae
Authors: Bergé Matthieu J. , Mercy Chryslène , Mortier-Barrière Isabelle , VanNieuwenhze Michael S. , Brun Yves V. , Grangeasse Christophe , Polard Patrice , Campo Nathalie
Published: November 2017

Competence for genetic transformation is a differentiation program during which exogenous DNA is imported into the cell and integrated into the chromosome. InStreptococcus pneumoniae, competence develops transiently and synchronously in all cells during exponential phase, and is accompanied by a pause in growth. Here, we reveal that this pause is linked to the cell cycle. At least two parallel pathways impair peptidoglycan synthesis in competent cells. Single-cell analyses demonstrate that ComM, a membrane protein induced during competence, inhibits both initiation of cell division and final constriction of the cytokinetic ring. Competence also interferes with the activity of the serine/threonine kinase StkP, the central regulator of pneumococcal cell division. We further present evidence that the ComM-mediated delay in division preserves genomic integrity during transformation. We propose that cell division arrest is programmed in competent pneumococcal cells to ensure that transformation is complete before resumption of cell division, to provide this pathogen with the maximum potential for genetic diversity and adaptation.
NOTCH1 is a mechanosensor in adult arteries
Authors: Mack Julia J. , Mosqueiro Thiago S. , Archer Brian J. , Jones William M. , Sunshine Hannah , Faas Guido C. , Briot Anais , Aragón Raquel L. , Su Trent , Romay Milagros C. , McDonald Austin I. , Kuo Cheng-Hsiang , Lizama Carlos O. , Lane Timothy F. , Zovein Ann C. , Fang Yun , Tarling Elizabeth J. , de Aguiar Vallim Thomas Q. , Navab Mohamad , Fogelman Alan M. , Bouchard Louis S. , Iruela-Arispe M. Luisa
Published: November 2017

Endothelial cells transduce mechanical forces from blood flow into intracellular signals required for vascular homeostasis. Here we show that endothelial NOTCH1 is responsive to shear stress, and is necessary for the maintenance of junctional integrity, cell elongation, and suppression of proliferation, phenotypes induced by laminar shear stress. NOTCH1 receptor localizes downstream of flow and canonical NOTCH signaling scales with the magnitude of fluid shear stress. Reduction of NOTCH1 destabilizes cellular junctions and triggers endothelial proliferation. NOTCH1 suppression results in changes in expression of genes involved in the regulation of intracellular calcium and proliferation, and preventing the increase of calcium signaling rescues the cell–cell junctional defects. Furthermore, loss ofNotch1in adult endothelium increases hypercholesterolemia-induced atherosclerosis in the descending aorta. We propose that NOTCH1 is atheroprotective and acts as a mechanosensor in adult arteries, where it integrates responses to laminar shear stress and regulates junctional integrity through modulation of calcium signaling.
BL-Hi-C is an efficient and sensitive approach for capturing structural and regulatory chromatin interactions
Authors: Liang Zhengyu , Li Guipeng , Wang Zejun , Djekidel Mohamed Nadhir , Li Yanjian , Qian Min-Ping , Zhang Michael Q. , Chen Yang
Published: November 2017

In human cells, DNA is hierarchically organized and assembled with histones and DNA-binding proteins in three dimensions. Chromatin interactions play important roles in genome architecture and gene regulation, including robustness in the developmental stages and flexibility during the cell cycle. Here we propose in situ Hi-C method named Bridge Linker-Hi-C (BL-Hi-C) for capturing structural and regulatory chromatin interactions by restriction enzyme targeting and two-step proximity ligation. This method improves the sensitivity and specificity of active chromatin loop detection and can reveal the regulatory enhancer-promoter architecture better than conventional methods at a lower sequencing depth and with a simpler protocol. We demonstrate its utility with two well-studied developmental loci: the beta-globin and HOXC cluster regions.
Orexin modulates behavioral fear expression through the locus coeruleus
Authors: Soya Shingo , Takahashi Tohru M. , McHugh Thomas J. , Maejima Takashi , Herlitze Stefan , Abe Manabu , Sakimura Kenji , Sakurai Takeshi
Published: November 2017

Emotionally salient information activates orexin neurons in the lateral hypothalamus, leading to increase in sympathetic outflow and vigilance level. How this circuit alters animals’ behavior remains unknown. Here we report that noradrenergic neurons in the locus coeruleus (NALC neurons) projecting to the lateral amygdala (LA) receive synaptic input from orexin neurons. Pharmacogenetic/optogenetic silencing of this circuit as well as acute blockade of the orexin receptor-1 (OX1R) decreases conditioned fear responses. In contrast, optogenetic stimulation of this circuit potentiates freezing behavior against a similar but distinct context or cue. Increase of orexinergic tone by fasting also potentiates freezing behavior and LA activity, which are blocked by pharmacological blockade of OX1R in the LC. These findings demonstrate the circuit involving orexin, NALC and LA neurons mediates fear-related behavior and suggests inappropriate excitation of this pathway may cause fear generalization sometimes seen in psychiatric disorders, such as PTSD.
Large magneto-Seebeck effect in magnetic tunnel junctions with half-metallic Heusler electrodes
Authors: Boehnke Alexander , Martens Ulrike , Sterwerf Christian , Niesen Alessia , Huebner Torsten , von der Ehe Marvin , Meinert Markus , Kuschel Timo , Thomas Andy , Heiliger Christian , Münzenberg Markus , Reiss Günter
Published: November 2017

Spin caloritronics studies the interplay between charge-, heat- and spin-currents, which are initiated by temperature gradients in magnetic nanostructures. A plethora of new phenomena has been discovered that promises, e.g., to make wasted heat in electronic devices useable or to provide new read-out mechanisms for information. However, only few materials have been studied so far with Seebeck voltages of only some microvolt, which hampers applications. Here, we demonstrate that half-metallic Heusler compounds are hot candidates for enhancing spin-dependent thermoelectric effects. This becomes evident when considering the asymmetry of the spin-split density of electronic states around the Fermi level that determines the spin-dependent thermoelectric transport in magnetic tunnel junctions. We identify Co2FeAl and Co2FeSi Heusler compounds as ideal due to their energy gaps in the minority density of states, and demonstrate devices with substantially larger Seebeck voltages and tunnel magneto-Seebeck effect ratios than the commonly used Co-Fe-B-based junctions.
Machine learning meets complex networks via coalescent embedding in the hyperbolic space
Authors: Muscoloni Alessandro , Thomas Josephine Maria , Ciucci Sara , Bianconi Ginestra , Cannistraci Carlo Vittorio
Published: November 2017

Physicists recently observed that realistic complex networks emerge as discrete samples from a continuous hyperbolic geometry enclosed in a circle: the radius represents the node centrality and the angular displacement between two nodes resembles their topological proximity. The hyperbolic circle aims to become a universal space of representation and analysis of many real networks. Yet, inferring the angular coordinates to map a real network back to its latent geometry remains a challenging inverse problem. Here, we show that intelligent machines for unsupervised recognition and visualization of similarities in big data can also infer the network angular coordinates of the hyperbolic model according to a geometrical organization that we term “angular coalescence.” Based on this phenomenon, we propose a class of algorithms that offers fast and accurate “coalescent embedding” in the hyperbolic circle even for large networks. This computational solution to an inverse problem in physics of complex systems favors the application of network latent geometry techniques in disciplines dealing with big network data analysis including biology, medicine, and social science.
Mixing instabilities during shearing of metals
Authors: Pouryazdan Mohsen , Kaus Boris J. P. , Rack Alexander , Ershov Alexey , Hahn Horst
Published: November 2017

Severe plastic deformation of solids is relevant to many materials processing techniques as well as tribological events such as wear. It results in microstructural refinement, redistribution of phases, and ultimately even mixing. However, mostly due to inability to experimentally capture the dynamics of deformation, the underlying physical mechanisms remain elusive. Here, we introduce a strategy that reveals details of morphological evolution upon shearing up to ultrahigh strains. Our experiments on metallic multilayers find that mechanically stronger layers either fold in a quasi-regular manner and subsequently evolve into periodic vortices, or delaminate into finer layers before mixing takes place. Numerical simulations performed by treating the phases as nonlinear viscous fluids reproduce the experimental findings and reveal the origin for emergence of a wealth of morphologies in deforming solids. They show that the same instability that causes kilometer-thick rock layers to fold on geological timescales is acting here at micrometer level.
Dynamic profile of differentiated thyroid cancer in male and female patients with thyroidectomy during 2000–2013 in China: a retrospective study
Authors: Yan Hui-xian , Pang Ping , Wang Fu-lin , Tian Wen , Luo Yu-kun , Huang Wei , Yang Guo-qing , Jin Nan , Zang Li , Du Jin , Ba Jian-ming , Dou Jing-tao , Mu Yi-ming , Lyu Zhao-hui
Published: November 2017

The study aimed to investigate the gender-related differences of disease onset, age distribution, blood type, clinical characteristics, and malignant behaviors of differentiated thyroid carcinoma (DTC) in Chinese patients. A total of 7385 consecutive thyroid cancer patients who underwent thyroidectomy were retrospectively reviewed. 4087 (55.3%) were diagnosed as benign and the other (3298, 44.7%) were as malignant. DTC accounted for 97.6% in the malignant tumor. More single nodules turned out to be DTC in male compared to multiple nodules (46.9% vs. 40.4%, P = 0.004). The proportion increased along with the increase of year during 2000–2013, which was from 7.5% to 68.1% in males and from 16.2% to 66.7% in females. The level of preoperative TSH was significantly higher in patients with DTC compared to the patients with benign (1.97 vs. 1.57 mIU/L, P < 0.001). The proportion of thyroid cancer was dominated in blood type B and the lowest incidence in blood type A in male, the difference was not statistically significant. The results showed that age, nodule number, BMI and serum TSH were the related factors for DTC. More aggressive behaviors of DTC were observed in male patients, and more attention should be focused on the timely diagnosis and treatment of these patients.
Reversal of drug-resistance by noscapine chemo-sensitization in docetaxel resistant triple negative breast cancer
Authors: Doddapaneni Ravi , Patel Ketan , Chowdhury Nusrat , Singh Mandip
Published: November 2017

Multidrug resistance (MDR) is a major impediment to cancer treatment. Here, for the first time, we investigated the chemo-sensitizing effect of Noscapine (Nos) at low concentrations in conjunction with docetaxel (DTX) to overcome drug resistance of triple negative breast cancer (TNBC). In vitro experiments showed that Nos significantly inhibited proliferation of TNBC wild type (p < 0.01) and drug resistant (p < 0.05) TNBC cells. Nos followed by DTX treatment notably increased the cell viability (~1.3 fold) markedly (p < 0.05) in 3D models compared to conventional 2D systems. In vivo oral administration of Nos (100 mg/kg) followed by intravenous DTX (5 mg/kg) liposome treatment revealed regression of xenograft tumors in both wild type (p < 0.001) and drug-resistant (p < 0.05) xenografts. In wild type xenografts, combination of Nos plus DTX group showed 5.49 and 3.25 fold reduction in tumor volume compared to Nos and DTX alone groups, respectively. In drug-resistant xenografts, tumor volume was decreased 2.33 and 1.41 fold in xenografts treated with Nos plus DTX significantly (p < 0.05) compared to Nos and DTX alone respectively and downregulated the expression of anti-apoptotic factors and multidrug resistance proteins. Collectively, chemo-sensitizing effect of Nos followed by DTX regime provide a promising chemotherapeutic strategy and its significant role for the treatment of drug-resistant TNBC.
MiR-17-5p and miR-20a promote chicken cell proliferation at least in part by upregulation of c-Myc via MAP3K2 targeting
Authors: Zhang Xiaofei , Song He , Qiao Shupei , Liu Jing , Xing Tianyu , Yan Xiaohong , Li Hui , Wang Ning
Published: November 2017

The miR-17-92 cluster has been well studied in mammals but less extensively studied in birds. Here, we demonstrated that miR-17-92 cluster overexpression promoted the proliferation of DF1 cells and immortalized chicken preadipocytes (ICPA-1), and miR-17-5p and miR-20a, members of the miR-17-92 cluster, targeted MAP3K2. Further analysis showed that MAP3K2 overexpression reduced the proliferation of DF1 and ICPA-1 cells and attenuated the promotive effect of the miR-17-92 cluster on cell proliferation. Downstream gene expression analysis of the MAPK signalling pathway showed that MAP3K2 overexpression decreased c-Myc expression; in contrast, MAP3K2 knockdown using RNA interference and miR-17-92 cluster overexpression increased c-Myc expression. Furthermore, c-Myc overexpression promoted miR-17-92 cluster expression and DF1 cell proliferation. Taken together, these data indicated that miR-17-92 promotes chicken cell proliferation at least in part by the upregulation of c-Myc via targeting MAP3K2, and the miR-17-92 cluster, c-Myc and E2F1 form a complex regulatory network in chicken cell proliferation.
Changes to Yucatán Peninsula precipitation associated with salinity and temperature extremes of the Caribbean Sea during the Maya civilization collapse
Authors: Wu Henry C. , Felis Thomas , Scholz Denis , Giry Cyril , Kölling Martin , Jochum Klaus P. , Scheffers Sander R.
Published: November 2017

Explanations of the Classic Maya civilization demise on the Yucatán Peninsula during the Terminal Classic Period (TCP; ~CE 750–1050) are controversial. Multiyear droughts are one likely cause, but the role of the Caribbean Sea, the dominant moisture source for Mesoamerica, remains largely unknown. Here we present bimonthly-resolved snapshots of reconstructed sea surface temperature (SST) and salinity (SSS) variability in the southern Caribbean from precisely dated fossil corals. The results indicate pronounced interannual to decadal SST and SSS variability during the TCP, which may be temporally coherent to precipitation anomalies on the Yucatán. Our results are best explained by changed Caribbean SST gradients affecting the Caribbean low-level atmospheric jet with consequences for Mesoamerican precipitation, which are possibly linked to changes in Atlantic Meridional Overturning Circulation strength. Our findings provide a new perspective on the anomalous hydrological changes during the TCP that complement the oft-suggested southward displacement of the Intertropical Convergence Zone. We advocate for a strong role of Caribbean SST and SSS condition changes and related ocean-atmosphere interactions that notably influenced the propagation and transport of precipitation to the Yucatán Peninsula during the TCP.
Fine-mapping of genetic loci driving spontaneous clearance of hepatitis C virus infection
Authors: Huang Hailiang , Duggal Priya , Thio Chloe L. , Latanich Rachel , Goedert James J. , Mangia Alessandra , Cox Andrea L. , Kirk Gregory D. , Mehta Shruti , Aneja Jasneet , Alric Laurent , Donfield Sharyne M. , Cramp Matthew E. , Khakoo Salim I. , Tobler Leslie H. , Busch Michael , Alexander Graeme J. , Rosen Hugo R. , Edlin Brian R. , Segal Florencia P. , Lauer Georg M. , Thomas David L. , Daly Mark J. , Chung Raymond T. , Kim Arthur Y.
Published: November 2017

Approximately three quarters of acute hepatitis C (HCV) infections evolve to a chronic state, while one quarter are spontaneously cleared. Genetic predispositions strongly contribute to the development of chronicity. We have conducted a genome-wide association study to identify genomic variants underlying HCV spontaneous clearance using ImmunoChip in European and African ancestries. We confirmed two previously reported significant associations, in the IL28B/IFNL4 and the major histocompatibility complex (MHC) regions, with spontaneous clearance in the European population. We further fine-mapped the association in the MHC to a region of about 50 kilo base pairs, down from 1 mega base pairs in the previous study. Additional analyses suggested that the association in MHC is stronger in samples from North America than those from Europe.
Graphene Quantum Dots for Cell Proliferation, Nucleus Imaging, and Photoluminescent Sensing Applications
Authors: Kumawat Mukesh Kumar , Thakur Mukeshchand , Gurung Raju B. , Srivastava Rohit
Published: November 2017

We report a simple one-pot microwave assisted “green synthesis” of Graphene Quantum Dots (GQDs) using grape seed extract as a green therapeutic carbon source. These GQDs readily self-assemble, hereafter referred to as “self-assembled” GQDs (sGQDs) in the aqueous medium. The sGQDs enter via caveolae and clathrin-mediated endocytosis and target themselves into cell nucleus within 6–8 h without additional assistance of external capping/targeting agent. The tendency to self-localize themselves into cell nucleus also remains consistent in different cell lines such as L929, HT-1080, MIA PaCa-2, HeLa, and MG-63 cells, thereby serving as a nucleus labelling agent. Furthermore, the sGQDs are highly biocompatible and act as an enhancer in cell proliferation in mouse fibroblasts as confirmed by in vitro wound scratch assay and cell cycle analysis. Also, photoluminescence property of sGQDs (lifetime circa (ca.) 10 ns) was used for optical pH sensing application. The sGQDs show linear, cyclic and reversible trend in its fluorescence intensity between pH 3 and pH 10 (response time: ~1 min, sensitivity −49.96 ± 3.5 mV/pH) thereby serving as a good pH sensing agent. A simple, cost-effective, scalable and green synthetic approach based sGQDs can be used to develop selective organelle labelling, nucleus targeting in theranostics, and optical sensing probes.
Carbon spheres@MnO2 core-shell nanocomposites with enhanced dielectric properties for electromagnetic shielding
Authors: Wang Huiya , Zhang Zhifan , Dong Chengjun , Chen Gang , Wang Yude , Guan Hongtao
Published: November 2017

Carbon spheres (CS)@MnO2 core-shell nanocomposites, with MnO2 nanoflakes uniformly coating at the surface of CS cores, were successfully synthesized by a facile water-bathing method. MnO2 amounts is estimated to be 24.7 wt% in CS@MnO2 nanocomposites. A high dielectric loss value and an electromagnetic shielding effectiveness of 16‒23 dB were observed for the CS@MnO2 in the frequency range of 8‒18 GHz, which is mainly attributed to the enhanced absorption loss. The incorporation of the CS with MnO2 improves the electrical conductivity. Meanwhile, the electromagnetic impendence matching has been significantly ameliorated. Moreover, the increasing interfaces between the CS and MnO2 facilitate the microwave attenuation as well. Thus, the electromagnetic shielding performances were greatly enhanced. Our findings provide an effective methodology for the synthesis of the CS@MnO2 core-shell nanocomposite for potential electromagnetic applications.
A new paradigm in modelling the evolution of a stand via the distribution of tree sizes
Authors: Rupšys Petras , Petrauskas Edmundas
Published: November 2017

Our study focusses on investigating a modern modelling paradigm, a bivariate stochastic process, that allows us to link individual tree variables with growth and yield stand attributes. In this paper, our aim is to introduce the mathematics of mixed effect parameters in a bivariate stochastic differential equation and to describe how such a model can be used to aid our understanding of the bivariate height and diameter distribution in a stand using a large dataset provided by the Lithuanian National Forest Inventory (LNFI). We examine tree height and diameter evolution with a Vasicek-type bivariate stochastic differential equation and mixed effect parameters. It is focused on demonstrating how new developed bivariate conditional probability density functions allowed us to calculate the evolution, in the forward and backward directions, of the mean diameter, height, dominant height, assortments, stem volume of a stand and uncertainties in these attributes for a given stand age. We estimate the parameters by considering discrete samples of the diameter and height at a given age and by using an approximated maximum likelihood procedure. The model performance criteria for the height and diameter growth models include statistical indexes and an analysis of residuals.
Validation of methods for prediction of clinical output levels of active middle ear implants from measurements in human cadaveric ears
Authors: Grossöhmichen Martin , Waldmann Bernd , Salcher Rolf , Prenzler Nils , Lenarz Thomas , Maier Hannes
Published: November 2017

Today, the standard method to predict output levels of active middle ear implants (AMEIs) before clinical data are available is stapes vibration measurement in human cadaveric ears, according to ASTM standard F2504-05. Although this procedure is well established, the validity of the predicted output levels has never been demonstrated clinically. Furthermore, this procedure requires a mobile and visually accessible stapes and an AMEI stimulating the ossicular chain. Thus, an alternative method is needed to quantify the output level of AMEIs in all other stimulation modes, e.g. reverse stimulation of the round window. Intracochlear pressure difference (ICPD) is a good candidate for such a method as it correlates with evoked potentials in animals and it is measurable in cadaveric ears. To validate this method we correlated AMEI output levels calculated from ICPD and from stapes vibration in cadaveric ears with outputs levels determined from clinical data. Output levels calculated from ICPD were similar to output levels calculated from stapes vibration and almost identical to clinical data. Our results demonstrate that both ICPD and stapes vibration can be used as a measure to predict AMEI clinical output levels in cadaveric ears and that ICPD as reference provided even more accurate results.
Keratoconus Detection Based on a New Corneal Volumetric Analysis
Authors: Cavas-Martínez Francisco , Bataille Laurent , Fernández-Pacheco Daniel G. , Cañavate Francisco J. F. , Alio Jorge L.
Published: November 2017

There are numerous tomographic indices for the detection of keratoconus risk. When the indexes based on corneal volume are analyzed, two problems are presented: on the one hand, they are not very sensitive to the detection of incipient cases of keratoconus because they are not locally defined in the primary developmental region of the structural abnormalities; and on the other hand, they do not register the geometric decompensation driven by the asymmetry present during the disease progression. This work performed a morphogeometric modeling of the cornea by the aid of CAD tools and using raw topographic data (Sirius system, CSO, Firenze). For this method, four singular points present on the corneal surfaces were located and the following parameters based on corneal volume were calculated: VOLmct, defined by the points of minimal thickness; VOLaap, defined by the anterior corneal apex, and VOLpap, defined by the posterior corneal apex. The results demonstrate that a further reduction of corneal volume in keratoconus happens and significantly progresses along the disease severity level. The combination of optical and volumetric data, that collect the sensitivity of the asymmetry generated by the disease, allows an accurate detection of incipient cases and follow up of the disease progression.
PinAPL-Py: A comprehensive web-application for the analysis of CRISPR/Cas9 screens
Authors: Spahn Philipp N. , Bath Tyler , Weiss Ryan J. , Kim Jihoon , Esko Jeffrey D. , Lewis Nathan E. , Harismendy Olivier
Published: November 2017

Large-scale genetic screens using CRISPR/Cas9 technology have emerged as a major tool for functional genomics. With its increased popularity, experimental biologists frequently acquire large sequencing datasets for which they often do not have an easy analysis option. While a few bioinformatic tools have been developed for this purpose, their utility is still hindered either due to limited functionality or the requirement of bioinformatic expertise. To make sequencing data analysis of CRISPR/Cas9 screens more accessible to a wide range of scientists, we developed a Platform-independent Analysis of Pooled Screens using Python (PinAPL-Py), which is operated as an intuitive web-service. PinAPL-Py implements state-of-the-art tools and statistical models, assembled in a comprehensive workflow covering sequence quality control, automated sgRNA sequence extraction, alignment, sgRNA enrichment/depletion analysis and gene ranking. The workflow is set up to use a variety of popular sgRNA libraries as well as custom libraries that can be easily uploaded. Various analysis options are offered, suitable to analyze a large variety of CRISPR/Cas9 screening experiments. Analysis output includes ranked lists of sgRNAs and genes, and publication-ready plots. PinAPL-Py helps to advance genome-wide screening efforts by combining comprehensive functionality with user-friendly implementation. PinAPL-Py is freely accessible at http://pinapl-py.ucsd.edu with instructions and test datasets.
Arc-induced Long Period Gratings in standard and speciality optical fibers under mixed neutron-gamma irradiation
Authors: Stancălie Andrei , Esposito Flavio , Ranjan Rajeev , Bleotu Petrişor , Campopiano Stefania , Iadicicco Agostino , Sporea Dan
Published: November 2017

In this paper, for the first time, the effects of mixed neutron and gamma flux on the spectral and sensing responses of Long Period Gratings (LPGs) are thoroughly analyzed. Six LPGs written by means of Electric Arc Discharge (EAD) technique in standard and speciality fibers, including radiation-hardened ones, were tested. The EAD technique was chosen because it enables the writing of gratings both in standard and not photosensitive fibers. The experiments have been carried out in a “TRIGA” pulsed nuclear reactor and the LPGs were irradiated by a gamma-ray dose-rate of 9 Gy/s and a mean 1.2∙1012 n/(cm2s) neutron flux. Real time monitoring was performed for a comparative investigation of LPGs’ response, in terms of radiation sensitivity and wavelength shift. Experiments show that LPG in a radiation-resistant fiber exhibits resonant wavelength shift higher than LPG in standard fiber. The changes of temperature sensitivity due to radiation were experimentally established by comparison of pre- and post-radiation characterization, indicating that radiation effects induce a slight increase of the temperature sensitivity, except for the LPG in pure-silica fiber. Theoretical and numerical analysis was combined with experimental data for evaluation LPGs’ parameters changes, such as refractive index and thermo-optic coefficient, after exposure to radiation.
Computational study on single molecular spectroscopy of tyrosin-glycine, tryptophane-glycine and glycine-tryptophane
Authors: Yang Bing , Liu Shixue , Lin Zijing
Published: November 2017

Quantum chemistry calculations play a fundamental role in revealing the molecular structures observed in gas-phase spectroscopic measurements. The supersonic jet cooling widely used in single molecular spectroscopy experiment is a non-equilibrium process and often causes confusion on the theoretical and experimental comparison. A computational approach is proposed here to account for the effect of the non-equilibrium cooling on the experimental spectra and applied to the cases of tyrosin-glycine (YG), tryptophane-glycine (WG) and glycine-tryptophane (GW). The low energy conformers of YG, WG and GW are obtained through thorough conformational searches. The structural features and equilibrium distributions of conformations and the energy barriers for conformer conversions are then determined. Three classes of transition energy barriers, high, medium and low, are found for the conversions among conformers with distinctly different, similar and the same structural types, respectively. The final conformation populations are determined by assuming an initial temperature of about 450 K and allowing for only the conformation conversion with a low energy barrier to occur during the rapid cooling process. The results provide a natural explanation for the numbers of YG, WG and GW conformations observed experimentally. The theoretical conformation assignments are also in good agreement with the experimental IR data.
Facial Aesthetics in Young Adults after Cleft Lip and Palate Treatment over Five Decades
Authors: Sinko K. , Cede J. , Jagsch R. , Strohmayr A. L. , McKay A. , Mosgoeller W. , Klug C.
Published: November 2017

Cleft Lip and Palate (CLP) - a common facial malformation in newborns – is typically corrected by surgical intervention to allow for normal speech development, psychosocial adjustment, and facial attractiveness. The long term treatment outcome can be evaluated after a number of years, possibly in adulthood. We investigated the aesthetics of the nasolabial region by subjective ratings. To compare various surgical approaches we recruited 12 raters to evaluate 429 patients. Expert and lay raters judged photographs from patients, who have completed treatment with one of three different surgical strategies performed in our institution over 50 years. Facial photographs were cropped, presented to the raters in a randomized sequence, and judged by the raters on a 5 point Likert scale. The subjective ratings between the raters revealed a fair to substantial inter-rater reliability. The average ratings of the surgical outcome improved continuously over the investigated 5 decades. Despite possible differences between raters and rater groups this overall result was consistently seen in the gender groups (male/female), or expertise related groups (expert/lay). Our analysis revealed that patients with bilateral CLP scored worse than patients with unilateral CLP when treated in the fifties; more recently treated patients of both groups scored similarly.
Early meteorological records from Latin-America and the Caribbean during the 18th and 19th centuries
Authors: Domínguez-Castro Fernando , Vaquero José Manuel , Gallego María Cruz , Farrona Ana María Marín , Antuña-Marrero Juan Carlos , Cevallos Erika Elizabeth , Herrera Ricardo García , de la Guía Cristina , Mejía Raúl David , Naranjo José Manuel , del Rosario Prieto María , Ramos Guadalupe Luis Enrique , Seiner Lizardo , Trigo Ricardo Machado , Villacís Marcos
Published: November 2017

This paper provides early instrumental data recovered for 20 countries of Latin-America and the Caribbean (Argentina, Bahamas, Belize, Brazil, British Guiana, Chile, Colombia, Costa Rica, Cuba, Ecuador, France (Martinique and Guadalupe), Guatemala, Jamaica, Mexico, Nicaragua, Panama, Peru, Puerto Rico, El Salvador and Suriname) during the 18th and 19th centuries. The main meteorological variables retrieved were air temperature, atmospheric pressure, and precipitation, but other variables, such as humidity, wind direction, and state of the sky were retrieved when possible. In total, more than 300,000 early instrumental data were rescued (96% with daily resolution). Especial effort was made to document all the available metadata in order to allow further post-processing. The compilation is far from being exhaustive, but the dataset will contribute to a better understanding of climate variability in the region, and to enlarging the period of overlap between instrumental data and natural/documentary proxies.
Ligand-detected NMR Methods in Drug Discovery
Authors: Ángeles Canales María , Félix Espinosa Juan
Published: November 2017

This book chapter describes the basic principles of NMR-based techniques for detecting ligand binding and uses examples of the application of these techniques in drug discovery programs for screening, hit validation and optimization to illustrate their utility in characterizing ligand–protein interactions. The binding of small molecules to biological receptors can be observed directly by detecting changes in a particular NMR parameter when the protein is added to a sample containing the ligand, or indirectly, using a “spy” molecule in competitive NMR experiments. Combinations of different NMR experiments can be used to confirm binding and also to obtain structural information that can be used to guide medicinal chemistry decisions. Ligand-observed NMR methods are able to identify weak affinity ligands that cannot be detected by other biophysical techniques, which means that NMR-based methods are extremely valuable tools for fragment-based drug discovery approaches.
Characterization of Pharmaceutical Solids Combining NMR, X-ray diffraction and Computer Modelling
Authors: Sardo M. , Martins I. C. B. , Vladiskovic C. , Teresa Duarte M. , Rocha J. , Masciocchi N. , Mafra L.
Published: November 2017

This chapter examines the state-of-the-art approaches used in the solid-state characterization of pharmaceutical systems using a combination of NMR, X-ray diffraction and computer modelling. Solid-state NMR spectroscopy is highly sensitive to strong and weak crystal packing interactions and is a powerful partner of X-ray diffraction in crystal structure validation/determination; ab initio calculations are very often required to support NMR studies in complex structures, therefore this chapter also highlights the main computational approaches used to extract structural information. The outline of the chapter is as follows. The chapter starts with a high-level introduction into the fields of solid-state NMR, powder and single-crystal X-ray diffraction (Section 6.2), providing a general overview of the main methods and latest developments of each technique in the field of pharmaceutical solid-state chemistry. A vast selection of key application case studies is presented in Section 6.3, ranging from the study of polymorphism (Section 6.3.1), amorphous systems (Section 6.3.2), drug delivery systems (Section 6.3.3), formulated drugs (Section 6.3.4), crystal packing interactions and structure determination (Section 6.3.5). A comprehensive literature selection is provided in each section, highlighting the contributions of each technique (solid-state NMR, X-ray diffraction), their individual drawbacks and the complementarity of their combined use for the characterization and structural elucidation of various pharmaceutical systems.
Transmission Cryo-electron Microscopy in Drug Discovery
Authors: Fernández Rodríguez Carlos , Llorca Oscar , Martino Fabrizio
Published: November 2017

Transmission cryo-electron microscopy has recently experienced a technical and methodological revolution that has made it the most promising structural biology technique of the next decade. It is now possible to solve structures of biological macromolecular complexes at near-atomic resolution. It is therefore now feasible to include cryo-electron microscopy among the techniques that can be used for structure-based drug design. In this chapter, we will summarise the latest improvements that made the revolution in cryo-electron microscopy possible, show and discuss the potential of cryo-electron microscopy in drug design, and finally discuss the present limits and future possible improvements in cryo-electron microscopy.
Proteomic signatures differentiatingBacillus anthracisSterne sporulation on soil relative to laboratory media
Authors: Wunschel D. S. , Hutchison J. R. , Deatherage Kaiser B. L. , Merkley E. D. , Hess B. M. , Lin A. , Warner M. G.
Published: November 2017

Influence of environment on proteomic signatures ofB. anthracissporulation related to specific factors.
Separation of proteins from complex bio-matrix samples using a double-functionalized polymer monolithic column
Authors: Zhang Doudou , Lan Dandan , Pang Xiaomin , Cui Beijiao , Bai Ligai , Liu Haiyan , Yan Hongyuan
Published: November 2017

A double-functionalized polymer monolithic column was fabricated via a facile method using iron porphyrin and ionic liquid as functional co-monomers.
Extracellular vesicles, exosomes and shedding vesicles in regenerative medicine – a new paradigm for tissue repair
Authors: Bjørge I. M. , Kim S. Y. , Mano J. F. , Kalionis B. , Chrzanowski W.
Published: November 2017

Extracellular vesicles are highly specialized messengers that deliver vital biological signals including ribonucleic acids – key modulators in tissue regeneration.
A tellurylsulfide bond-containing redox-responsive superparamagnetic nanogel with acid-responsiveness for efficient anticancer therapy
Authors: Xia Xiaoyang , Xiang Xia , Huang Fenghong , Zhang Zhen , Han Ling
Published: November 2017

The tellurylsulfide bond (Te–S) as a reduction-responsive linkage was first exploited and investigated to achieve GSH-responsive drug release.
Non-contact electric potential measurements of electrode components in an operating polymer electrolyte fuel cell by near ambient pressure XPS
Authors: Yu Liwei , Takagi Yasumasa , Nakamura Takahiro , Sekizawa Oki , Sakata Tomohiro , Uruga Tomoya , Tada Mizuki , Iwasawa Yasuhiro , Samjeské Gabor , Yokoyama Toshihiko
Published: November 2017

Electric potentials of electrode components in an operating PEFC were measured without contacting probes by near ambient pressure XPS.
Influences of polarity and hydration cycles on imbibition hysteresis in silica nanochannels
Authors: Kelly Shaina , Torres-Verdín Carlos , Balhoff Matthew T.
Published: November 2017

Liquid imbibition experiments in 2D silica nanochannels reveal insights into the impact of hydrophilicity and liquid polarity on the hydrodynamic “no slip” boundary condition and nanoscale imbibition behavior.
Mutual diffusion governed by kinetics and thermodynamics in the partially miscible mixture methanol + cyclohexane
Authors: Janzen Tatjana , Zhang Shi , Mialdun Aliaksandr , Guevara-Carrion Gabriela , Vrabec Jadran , He Maogang , Shevtsova Valentina
Published: November 2017

The interrelations between diffusion coefficients and thermodynamic properties in a strongly non-ideal mixture are studied by complementary approaches, considering the interactions between methanol cyclohexane.
A highly dispersed and stable Ni/mSiO2-AE nanocatalyst for benzoic acid hydrogenation
Authors: Zhang Huiling , Gao Xuejia , Ma Yuanyuan , Han Xue , Niu Libo , Bai Guoyi
Published: November 2017

A highly dispersed Ni/mSiO2-AE nanocatalyst exhibited good activity and stability in the hydrogenation of benzoic acid under harsh reaction conditions.
A facile and universal strategy for preparation of long wavelength emission carbon dots
Authors: Liu Yanan , Zhang Tianxiang , Wang Rong , Cui Haining , Song Hongwei
Published: November 2017

Carbon dots (CDs) have emerged as a promising new type of fluorescent nanomaterial, although one of their main problems is the tuning of the emission wavelength toward the long wavelength region.
Dicationic phosphonium salts: Lewis acid initiators for the Mukaiyama-aldol reaction
Authors: Barrado Alejandro G. , Bayne Julia M. , Johnstone Timothy C. , Lehmann Christian W. , Stephan Douglas W. , Alcarazo Manuel
Published: November 2017

Two strategies were used to prepare dicationic phosphonium cations.
Insight into Eu redox and Pr3+ 5d emission in KSrPO4 by VRBE scheme construction
Authors: Zhou Rongfu , Lin Litian , Liu Chunmeng , Dorenbos Pieter , Tao Ye , Huang Yan , Liang Hongbin
Published: November 2017

The redox properties of Eu, the 5d energy levels of Pr3+ and the thermal quenching characteristics of Ce3+ and Eu2+ luminescence are understood through the KSrPO4 structure and the VRBE scheme.
Dielectric transitions and relaxations in Ca(ii)Co(iii)-based cyanometallate frameworks with a rare (6,6)-connected nia topology
Authors: Liu Yu-Ling , Zhang Wen
Published: November 2017

A series of cyanometallate frameworks A[CaCo(CN)6] with a rare (6,6)-connected nia topology exhibits thermally driven dielectric transitions and relaxations.
Impurity-bearing ferrihydrite nanoparticle precipitation/deposition on quartz and corundum
Authors: Dai Chong , Liu Juanjuan , Hu Yandi
Published: November 2017

During ferrihydrite precipitation, metal ions can be sequestered in it to form impurity-bearing ferrihydrite (IBF).
Application of cell-based bioassays to evaluate treatment efficacy of conventional and intensified treatment wetlands
Authors: Nivala Jaime , Neale Peta A. , Haasis Tobias , Kahl Stefanie , König Maria , Müller Roland A. , Reemtsma Thorsten , Schlichting Rita , Escher Beate I.
Published: November 2017

Removal efficacy of treatment wetlands was assessed using a comprehensive bioassay test battery, with intensified wetlands found to remove 74–100% of biological activity.
Copper-catalyzed aerobic benzylic sp3C–H oxidation mediated synthesis of 2,4,5-trisubstituted imidazolesviaa domino multi-component reaction
Authors: Jayram Janeeka , Jeena Vineet
Published: November 2017

An efficient and practical aerobic benzylic sp3C–H oxidation as a key step towards the domino multi-component synthesis of 2,4,5-trisubstituted imidazoles has been reported.
Performing multi-step chemical reactions in microliter-sized droplets by leveraging a simple passive transport mechanism
Authors: Wang Jia , Chao Philip H. , Hanet Sebastian , van Dam R. Michael
Published: November 2017

A microdroplet platform, leveraging passive reagent transport, was developed for multi-step synthesis of radiolabeled tracers for positron emission tomography (PET).
Facile synthesis of nanosheets-assembled hierarchical copper oxide microspheres and their ethanol gas sensing properties
Authors: Zhao Qi , Ma Guangsi , Zhai Chengbo , Yang Xiaodong , Zhang Mingzhe
Published: November 2017

Hierarchical CuO microspheres assembled with monocrystalline nanosheets based sensors exhibit favorable ethanol gas sensing properties, particularly rapid response/recovery speed.
Development of self-repair nano-rod scaffold materials for implantation of osteosarcoma affected bone tissue
Authors: Murugan Sumathra , Rajan Mariappan , Alyahya Sami A. , Alharbi Naiyf S. , Kadaikunnan Shine , Kumar S. Suresh
Published: November 2017

Nano-hydroxyapatite with a xylitol based co-polymer and a capsaicin loaded scaffold was investigated as a natural antioxidant loaded bone implant material on osteosarcoma cells.
Controlled keto–enol tautomerism of coumarin containing β-ketodithioester by its encapsulation in cucurbit[7]uril
Authors: Aliaga Margarita E. , García-Río Luis , Numi Ambar , Rodríguez Alejandra , Arancibia-Opazo Sandra , Fierro Angélica , Cañete Alvaro
Published: November 2017

CB7 shifts the tautomeric equilibrium of CAM2, from the enol- to keto-form, whereas β-CD maintains the enol form.
One-step synthesis of Pt based electrocatalysts encapsulated by polyoxometalate for methanol oxidation
Authors: Gao Shan , Yang Xiaoxuan , Wei Mei-Jie , Liang Song , Zang Hong-Ying , Tan Hua-Qiao , Wang Yong-Hui , Li Yang-Guang
Published: November 2017

Pt-based electrocatalysts encapsulated by polyoxometalate were synthesized in one step and showed good performance for the methanol oxidation reaction.
Carbon cloth supported cobalt phosphide as multifunctional catalysts for efficient overall water splitting and zinc–air batteries
Authors: Cheng Yafei , Liao Fan , Shen Wen , Liu Liangbin , Jiang Binbin , Li Yanqing , Shao Mingwang
Published: November 2017

The self-standing CoP@CC shows superior HER performance in both acid and alkaline media and excellent OER activity in an alkaline environment. This multifunctional CoP@CC was also used as the air-electrode in zinc–air batteries.
Twisted MX2/MoS2heterobilayers: effect of van der Waals interaction on the electronic structure
Authors: Lu Ning , Guo Hongyan , Zhuo Zhiwen , Wang Lu , Wu Xiaojun , Zeng Xiao Cheng
Published: November 2017

A comprehensive first-principles study of the electronic properties of twisted 2D transition metal dichalcogenide (TMDC) heterobilayers MX2/MoS2(M = Mo, Cr, W; X = S, Se) with different rotation angles has been performed.
Specifically targeting mixed-type dimeric G-quadruplexes using berberine dimers
Authors: Li Zi-Qi , Liao Ting-Cong , Dong Cheng , Yang Jian-Wei , Chen Xiao-Jie , Liu Lihong , Luo Yuan , Liang Yuan-Yuan , Chen Wen-Hua , Zhou Chun-Qiong
Published: November 2017

Berberine dimer (1a) with the shortest polyether linker demonstrates highest binding affinity, selectivity and thermal stabilization towards mixed-type dimeric quadruplexes.
Controlling miRNA-like off-target effects of an siRNA with nucleobase modifications
Authors: Suter Scott R. , Ball-Jones Alexi , Mumbleau Madeline M. , Valenzuela Rachel , Ibarra-Soza Jose , Owens Hassan , Fisher Andrew J. , Beal Peter A.
Published: November 2017

Structural information provides important insight to how major groove-modified triazole-containing siRNAs selectively knockout their intended target.
Two types of B-site ordered structures of the double perovskite Y2CrMnO6: experimental identification and first-principles study
Authors: Wang Weipeng , Liu Fuyang , Zhang Xuejing , Shen Xi , Yao Yuan , Wang Yanguo , Liu Banggui , Liu Xiaoyang , Yu Richeng
Published: November 2017

From the ABF images, first-principles calculations and image simulations, we conclude that Y2CrMnO6 has rock-salt ordered and layer ordered structures.
A large-bandgap small-molecule electron acceptor utilizing a new indacenodibenzothiophene core for organic solar cells
Authors: Wang Pengfei , Fan Haijun , Zhang Cheng , Zhu Xiaozhang
Published: November 2017

A large-bandgap molecular acceptor NIDBT utilizing a new heteroarene, indacenodibenzothiophene, featuring weak electron-donating ability, was designed and synthesized for organic solar cells.
A diversity-oriented synthesis of cyclopenta[b]pyrroles and related compounds through a calcium(ii)/copper(ii) catalytic sequence
Authors: Marin L. , Guillot R. , Gandon V. , Schulz E. , Lebœuf D.
Published: November 2017

A sequential bicatalytic route relying on calcium(ii) and copper(ii) salts is described to provide access to original nitrogen-containing heterocycles.
A near-infrared phosphorescent iridium(iii) complex for imaging of cysteine and homocysteine in living cells and in vivo
Authors: Wu Yongquan , Wu Renmiao , Li Huifang , Zeng Hong , Li Yuanyan , Wang Qiuhong , Shi Mei , Fan Xiaolin
Published: November 2017

A novel NIR-emitting iridium(iii) complex was developed to detect Cys/Hcy levels in vitro and in vivo.