bluuebunny/crossref_metadata_2025 huggingface dataset:
Comprehensive profiling of the ligand binding landscapes of duplexed aptamer families reveals widespread induced fit
Authors: Munzar Jeffrey D. , Ng Andy , Juncker David
Published: January 2018

Duplexed aptamers (DAs) are ligand-responsive constructs engineered by hybridizing an aptamer with an aptamer-complementary element (ACE, e.g., a DNA oligonucleotide). Although DAs are commonly deployed, the binding dynamics of ternary ACE-aptamer–ligand systems remain underexplored, having been conventionally described by a conformational selection framework. Here we introduce aptamer-complementary element scanning (ACE-Scan) as a method to generate comprehensive hybridization, spontaneous off-rate, and induced fit ligand-binding landscapes for entire DA families. ACE-Scan reveals induced fit in DAs engineered from small molecule- and protein-binding DNA and RNA aptamers, as well as DAs engineered from the natural add riboswitch aptamer. To validate ACE-Scan, we engineer solution-phase ATP-specific DAs from 5 ACEs with varying spontaneous and induced fit off-rates, generating aptasensors with 8-fold differences in dynamic range consistent with ACE-Scan. This work demonstrates that ACE-Scan can readily map induced fit in DAs, empowering aptamers in biosensing, synthetic biology, and DNA nanomachines.
Diversity of meso-scale architecture in human and non-human connectomes
Authors: Betzel Richard F. , Medaglia John D. , Bassett Danielle S.
Published: January 2018

Brain function is reflected in connectome community structure. The dominant view is that communities are assortative and segregated from one another, supporting specialized information processing. However, this view precludes the possibility of non-assortative communities whose complex inter-community interactions could engender a richer functional repertoire. We use weighted stochastic blockmodels to uncover the meso-scale architecture of Drosophila, mouse, rat, macaque, and human connectomes. We find that most communities are assortative, though others form core-periphery and disassortative structures, which better recapitulate observed patterns of functional connectivity and gene co-expression in human and mouse connectomes compared to standard community detection techniques. We define measures for quantifying the diversity of communities in which brain regions participate, showing that this measure is peaked in control and subcortical systems in humans, and that inter-individual differences are correlated with cognitive performance. Our report paints a more diverse portrait of connectome communities and demonstrates their cognitive relevance.
Regulation of REM and Non-REM Sleep by Periaqueductal GABAergic Neurons
Authors: Weber Franz , Hoang Do Johnny Phong , Chung Shinjae , Beier Kevin T. , Bikov Mike , Saffari Doost Mohammad , Dan Yang
Published: January 2018

Mammalian sleep consists of distinct rapid eye movement (REM) and non-REM (NREM) states. The midbrain region ventrolateral periaqueductal gray (vlPAG) is known to be important for gating REM sleep, but the underlying neuronal mechanism is not well understood. Here, we show that activating vlPAG GABAergic neurons in mice suppresses the initiation and maintenance of REM sleep while consolidating NREM sleep, partly through their projection to the dorsolateral pons. Cell-type-specific recording and calcium imaging reveal that most vlPAG GABAergic neurons are strongly suppressed at REM sleep onset and activated at its termination. In addition to the rapid changes at brain state transitions, their activity decreases gradually between REM sleep and is reset by each REM episode in a duration-dependent manner, mirroring the accumulation and dissipation of REM sleep pressure. Thus, vlPAG GABAergic neurons powerfully gate REM sleep, and their firing rate modulation may contribute to the ultradian rhythm of REM/NREM alternation.
Combined chemical genetics and data-driven bioinformatics approach identifies receptor tyrosine kinase inhibitors as host-directed antimicrobials
Authors: Korbee Cornelis J. , Heemskerk Matthias T. , Kocev Dragi , van Strijen Elisabeth , Rabiee Omid , Franken Kees L. M. C. , Wilson Louis , Savage Nigel D. L. , Džeroski Sašo , Haks Mariëlle C. , Ottenhoff Tom H. M.
Published: January 2018

Antibiotic resistance poses rapidly increasing global problems in combatting multidrug-resistant (MDR) infectious diseases like MDR tuberculosis, prompting for novel approaches including host-directed therapies (HDT). Intracellular pathogens likeSalmonellaeandMycobacterium tuberculosis(Mtb) exploit host pathways to survive. Only very few HDT compounds targeting host pathways are currently known. In a library of pharmacologically active compounds (LOPAC)-based drug-repurposing screen, we identify multiple compounds, which target receptor tyrosine kinases (RTKs) and inhibit intracellularMtband Salmonellae more potently than currently known HDT compounds. By developing a data-driven in silico model based on confirmed targets from public databases, we successfully predict additional efficacious HDT compounds. These compounds target host RTK signaling and inhibit intracellular (MDR)Mtb. A complementary human kinome siRNA screen independently confirms the role of RTK signaling and kinases (BLK, ABL1, and NTRK1) in host control ofMtb. These approaches validate RTK signaling as a drugable host pathway for HDT against intracellular bacteria.
Writing and reading antiferromagnetic Mn2Au by Néel spin-orbit torques and large anisotropic magnetoresistance
Authors: Bodnar S. Yu. , Šmejkal L. , Turek I. , Jungwirth T. , Gomonay O. , Sinova J. , Sapozhnik A. A. , Elmers H.-J. , Kläui M. , Jourdan M.
Published: January 2018

Using antiferromagnets as active elements in spintronics requires the ability to manipulate and read-out the Néel vector orientation. Here we demonstrate for Mn2Au, a good conductor with a high ordering temperature suitable for applications, reproducible switching using current pulse generated bulk spin-orbit torques and read-out by magnetoresistance measurements. Reversible and consistent changes of the longitudinal resistance and planar Hall voltage of star-patterned epitaxial Mn2Au(001) thin films were generated by pulse current densities of ≃107 A/cm2. The symmetry of the torques agrees with theoretical predictions and a large read-out magnetoresistance effect of more than ≃6% is reproduced by ab initio transport calculations.
Ultrafast quantum beats of anisotropic excitons in atomically thin ReS2
Authors: Sim Sangwan , Lee Doeon , Trifonov Artur V. , Kim Taeyoung , Cha Soonyoung , Sung Ji Ho , Cho Sungjun , Shim Wooyoung , Jo Moon-Ho , Choi Hyunyong
Published: January 2018

Quantum beats, periodic oscillations arising from coherent superposition states, have enabled exploration of novel coherent phenomena. Originating from strong Coulomb interactions and reduced dielectric screening, two-dimensional transition metal dichalcogenides exhibit strongly bound excitons either in a single structure or hetero-counterpart; however, quantum coherence between excitons is barely known to date. Here we observe exciton quantum beats in atomically thin ReS2 and further modulate the intensity of the quantum beats signal. Surprisingly, linearly polarized excitons behave like a coherently coupled three-level system exhibiting quantum beats, even though they exhibit anisotropic exciton orientations and optical selection rules. Theoretical studies are also provided to clarify that the observed quantum beats originate from pure quantum coherence, not from classical interference. Furthermore, we modulate on/off quantum beats only by laser polarization. This work provides an ideal laboratory toward polarization-controlled exciton quantum beats in two-dimensional materials.
Social Engagement and Its Change are Associated with Dementia Risk among Chinese Older Adults: A Longitudinal Study
Authors: Zhou Zi , Wang Ping , Fang Ya
Published: January 2018

This study aimed to examine the association of social engagement (SE) and changes in SE with the risk of dementia among older adults in China. Data were collected from the 2002, 2005, 2008/2009, and 2011/2012 waves of the Chinese Longitudinal Healthy Longevity Survey (CLHLS). Random-effects logistic regression models were used to examine the association of SE and changes in SE with the risk of dementia. Of the 7511 older Chinese adults aged 65 years and over, 338 developed dementia during the 9-year follow-up. SE was associated with dementia risk after adjusting for sociodemographic characteristics, lifestyles and health status (odds ratio (OR) = 0.71, 95% confidence interval (CI) = 0.63–0.81). Participants with consistently high or increased SE had a lower risk of dementia than those with consistently low SE ((OR = 0.14, 95% CI = 0.06–0.28 and OR = 0.33, 95% CI = 0.23–0.48, respectively). Higher SE can reduce the risk of dementia. Furthermore, consistently high or increasing SE is associated with a lower risk of dementia.
Ring-Size Effects on the Stability and Spectral Shifts of Hydrogen Bonded Cyclic Ethers Complexes
Authors: Tang Shanshan , Tsona Narcisse T. , Du Lin
Published: January 2018

In order to investigate ring-size effects on the stability and spectral shifts of hydrogen bonded cyclic ethers complexes, the strength of hydrogen bonds in gas phase complexes formed between 2,2,2-trifluoroethanol (TFE) and selected cyclic ethers were examined using FTIR spectroscopy. TFE was chosen as hydrogen bond donor in these complexes, while trimethylene oxide (TMO), tetrahydrofuran (THF) and tetrahydropyran (THP) were selected as hydrogen bond acceptors. Comparable OH-stretching red shifts were observed in the three kinds of complexes. The difference of red shifts is so small (<7 cm−1) for TFE−TMO/THF/THP complexes that one can conclude that their stabilities and the strength of the hydrogen bonds are nearly similar and do not show any marked dependence with the ring size of the hydrogen bond acceptor. The equilibrium constants for the complexation were determined, and atoms-in-molecules (AIM) and natural bond orbital (NBO) analyses were performed to further investigate the intermolecular interactions. Regardless of the ring size, hydrogen bonds in the complexes showed similar strength, in agreement with the observed OH-stretching red shifts.
Quantitative Structure-Activity Relationship Model for HCVNS5B inhibitors based on an Antlion Optimizer-Adaptive Neuro-Fuzzy Inference System
Authors: Elaziz Mohamed Abd , Moemen Yasmine S. , Hassanien Aboul Ella , Xiong Shengwu
Published: January 2018

The global prevalence of hepatitis C Virus (HCV) is approximately 3% and one-fifth of all HCV carriers live in the Middle East, where Egypt has the highest global incidence of HCV infection. Quantitative structure-activity relationship (QSAR) models were used in many applications for predicting the potential effects of chemicals on human health and environment. The adaptive neuro-fuzzy inference system (ANFIS) is one of the most popular regression methods for building a nonlinear QSAR model. However, the quality of ANFIS is influenced by the size of the descriptors, so descriptor selection methods have been proposed, although these methods are affected by slow convergence and high time complexity. To avoid these limitations, the antlion optimizer was used to select relevant descriptors, before constructing a nonlinear QSAR model based on the PIC50 and these descriptors using ANFIS. In our experiments, 1029 compounds were used, which comprised 579 HCVNS5B inhibitors (PIC50 < ~14) and 450 non-HCVNS5B inhibitors (PIC50 > ~14). The experimental results showed that the proposed QSAR model obtained acceptable accuracy according to different measures, where $${{\boldsymbol{R}}}^{{\boldsymbol{2}}}$$

R

2

was 0.952 and 0.923 for the training and testing sets, respectively, using cross-validation, while $${{\boldsymbol{R}}}_{{\boldsymbol{L}}{\boldsymbol{O}}{\boldsymbol{O}}}^{{\boldsymbol{2}}}$$

R

L
O
O

2

was 0.8822 using leave-one-out (LOO).
Surface waves magnitude estimation from ionospheric signature of Rayleigh waves measured by Doppler sounder and OTH radar
Authors: Occhipinti Giovanni , Aden-Antoniow Florent , Bablet Aurélien , Molinie Jean-Philippe , Farges Thomas
Published: January 2018

Surface waves emitted after large earthquakes are known to induce atmospheric infrasonic waves detectable at ionospheric heights using a variety of techniques, such as high frequency (HF) Doppler, global positioning system (GPS), and recently over-the-horizon (OTH) radar. The HF Doppler and OTH radar are particularly sensitive to the ionospheric signature of Rayleigh waves and are used here to show ionospheric perturbations consistent with the propagation of Rayleigh waves related to 28 and 10 events, with a magnitude larger than 6.2, detected by HF Doppler and OTH radar respectively. A transfer function is introduced to convert the ionospheric measurement into the correspondent ground displacement in order to compare it with classic seismometers. The ground vertical displacement, measured at the ground by seismometers, and measured at the ionospheric altitude by HF Doppler and OTH radar, is used here to compute surface wave magnitude. The ionospheric surface wave magnitude (M
s

iono
) proposed here introduces a new way to characterize earthquakes observing the signature of surface Rayleigh waves in the ionosphere. This work proves that ionospheric observations are useful seismological data to better cover the Earth and to explore the seismology of the Solar system bodies observing the ionosphere of other planets.
Whole-genome assembly of the coral reef Pearlscale Pygmy Angelfish (Centropyge vrolikii)
Authors: Fernandez-Silva Iria , Henderson James B. , Rocha Luiz A. , Simison W. Brian
Published: January 2018

The diversity of DNA sequencing methods and algorithms for genome assemblies presents scientists with a bewildering array of choices. Here, we construct and compare eight candidate assemblies combining overlapping shotgun read data, mate-pair and Chicago libraries and four different genome assemblers to produce a high-quality draft genome of the iconic coral reef Pearlscale Pygmy Angelfish, Centropyge vrolikii (family Pomacanthidae). The best candidate assembly combined all four data types and had a scaffold N50 127.5 times higher than the candidate assembly obtained from shotgun data only. Our best candidate assembly had a scaffold N50 of 8.97 Mb, contig N50 of 189,827, and 97.4% complete for BUSCO v2 (Actinopterygii set) and 95.6% complete for CEGMA matches. These contiguity and accuracy scores are higher than those of any other fish assembly released to date that did not apply linkage map information, including those based on more expensive long-read sequencing data. Our analysis of how different data types improve assembly quality will help others choose the most appropriate de novo genome sequencing strategy based on resources and target applications. Furthermore, the draft genome of the Pearlscale Pygmy angelfish will play an important role in future studies of coral reef fish evolution, diversity and conservation.
Publisher Correction: Correction of a Disease Mutation using CRISPR/Cas9-assisted Genome Editing in Japanese Black Cattle
Authors: Ikeda Mitsumi , Matsuyama Shuichi , Akagi Satoshi , Ohkoshi Katsuhiro , Nakamura Sho , Minabe Shiori , Kimura Koji , Hosoe Misa
Published: January 2018

A correction to this article has been published and is linked from the HTML version of this paper. The error has been fixed in the paper.
Olfactory receptors are expressed in pancreatic β-cells and promote glucose-stimulated insulin secretion
Authors: Munakata Yuichiro , Yamada Tetsuya , Imai Junta , Takahashi Kei , Tsukita Sohei , Shirai Yuta , Kodama Shinjiro , Asai Yoichiro , Sugisawa Takashi , Chiba Yumiko , Kaneko Keizo , Uno Kenji , Sawada Shojiro , Hatakeyama Hiroyasu , Kanzaki Makoto , Miyazaki Jun-ichi , Oka Yoshitomo , Katagiri Hideki
Published: January 2018

Olfactory receptors (ORs) mediate olfactory chemo-sensation in OR neurons. Herein, we have demonstrated that the OR chemo-sensing machinery functions in pancreatic β-cells and modulates insulin secretion. First, we found several OR isoforms, including OLFR15 and OLFR821, to be expressed in pancreatic islets and a β-cell line, MIN6. Immunostaining revealed OLFR15 and OLFR821 to be uniformly expressed in pancreatic β-cells. In addition, mRNAs ofOlfr15andOlfr821were detected in single MIN6 cells. These results indicate that multiple ORs are simultaneously expressed in individual β-cells. Octanoic acid, which is a medium-chain fatty acid contained in food and reportedly interacts with OLFR15, potentiated glucose-stimulated insulin secretion (GSIS), thereby improving glucose tolerancein vivo. GSIS potentiation by octanoic acid was confirmed in isolated pancreatic islets and MIN6 cells and was blocked by OLFR15 knockdown. WhileGαolfexpression was not detectable in β-cells, experiments using inhibitors and siRNA revealed that the pathway dependent on phospholipase C-inositol triphosphate, rather than cAMP-protein kinase A, mediates GSIS potentiation via OLFR15. These findings suggest that the OR system in pancreatic β-cells has a chemo-sensor function allowing recognition of environmental substances obtained from food, and potentiates insulin secretion in a cell-autonomous manner, thereby modulating systemic glucose metabolism.
Ethanolic extract of the fungus Trichoderma stromaticum decreases inflammation and ameliorates experimental cerebral malaria in C57BL/6 mice
Authors: Cariaco Yusmaris , Lima Wânia Rezende , Sousa Romulo , Nascimento Layane Alencar Costa , Briceño Marisol Pallete , Fotoran Wesley Luzetti , Wunderlich Gerhard , dos Santos Jane Lima , Silva Neide Maria
Published: January 2018

Increased resistance to the first-line treatment againstP.falciparummalaria, artemisinin-based combination therapies, has been reported. Here, we tested the effect of crude ethanolic extract of the fungusTrichoderma stromaticum(Ext-Ts) on the growth ofP.falciparumNF54 in infected human red blood cells (ihRBCs) and its anti-malarial and anti-inflammatory properties in a mouse model of experimental cerebral malaria. For this purpose, ihRBCs were treated with Ext-Ts and analysed for parasitaemia; C57BL/6 mice were infected withP.bergheiANKA (PbA), treated daily with Ext-Ts, and clinical, biochemical, histological and immunological features of the disease were monitored. It was observed that Ext-Ts presented a dose-dependent ability to controlP.falciparumin ihRBCs. In addition, it was demonstrated that Ext-Ts treatment of PbA-infected mice was able to increase survival, prevent neurological signs and decrease parasitaemia at the beginning of infection. These effects were associated with systemically decreased levels of lipids and IFN-γ, ICAM-1, VCAM-1 and CCR5 cerebral expression, preserving blood brain barrier integrity and attenuating the inflammatory lesions in the brain, liver and lungs. These results suggest that Ext-Ts could be a source of immunomodulatory and antimalarial compounds that could improve the treatment of cerebral malaria.
Mitral valve annuloplasty versus replacement for severe ischemic mitral regurgitation
Authors: Li Baotong , Chen Shanglin , Sun Hansong , Xu Jianping , Song Yunhu , Wang Wei , Wang Shuiyun
Published: January 2018

Although practice guidelines recommend surgery for patients with severe chronic ischemic mitral regurgitation (CIMR), they do not specify whether to repair or replace the mitral valve. 436 consecutive patients with severe CIMR were eligible for inclusion in the study, of which 316 (72.5%) underwent mitral valve annuloplasty (MVA) whereas 120 (27.5%) received mitral valve replacement (MVR). At 59 months (interquartile range, 37–85 months) follow-up, though the left ventricle end-diastolic diameter was markedly larger (P = 0.019) in the MVA group than in the MVR group, no significant difference was observed in overall survival, freedom from cardiac death, or avoidance of major adverse cardiac or cerebrovascular events (MACCE). MVA provides better results in freedom from cardiac death in subgroups of age ≥65years and left ventricular ejection fraction (EF) ≥50% (P = 0.014 and P = 0.016, respectively), whereas MVR was associated with a lower risk of MACCE in subgroups of age <65years, EF <50% and left ventricular inferior basal wall motion abnormality (BWMA) (all P < 0.05). In conclusion, MVR is a suitable management of patients with severe CIMR, and it is more favorable to ventricular remodeling. The choice of MVA or MVR should depend on major high-risk clinical factors.
Activation of Activin receptor-like kinases curbs mucosal inflammation and proliferation in chronic rhinosinusitis with nasal polyps
Authors: Tengroth Lotta , Arebro Julia , Larsson Olivia , Bachert Claus , Georén Susanna Kumlien , Cardell Lars-Olaf
Published: January 2018

Chronic rhinosinusitis with nasal polyps (CRSwNP) is a widespread disease causing obstruction of the nasal cavity. Its cause remains unclear. The transforming growth-factor beta (TGF-β) superfamily and their receptors, termed Activin receptor-like kinases (ALKs), have recently been suggested to play a role in local airway inflammation, but have so far not been evaluated in human nasal epithelial cells (HNECs) from CRSwNP patients. We demonstrated that ALK1–7 were expressed in the nasal polyp epithelium, and the expression of ALK1-6 was markedly elevated in polyps compared to nasal mucosa from healthy controls. Stimulation with the ALK ligand TGF-β1 decreased Ki67 expression in HNECs from CRSwNP patients, not evident in controls. Likewise, TGF-β1, Activin A and Activin B, all ALK ligands, decreased IL-8 release and Activin A and Activin B reduced ICAM1 expression on HNECs from CRSwNP patients, not seen in controls. Pre-stimulation with TGF-β1, Activin A, BMP4 and Activin B attenuated a TNF-α-induced ICAM1 upregulation on HNECs of CRSwNP. No effect was evident in controls. In conclusion, an increased expression of ALK1-6 was found on polyp epithelial cells and ligand stimulation appeared to reduce proliferation and local inflammation in polyps.
Two types of weight-dependent walks with a trap in weighted scale-free treelike networks
Authors: Dai Meifeng , Zong Yue , He Jiaojiao , Wang Xiaoqian , Sun Yu , Su Weiyi
Published: January 2018

In this paper, we present the weighted scale-free treelike networks controlled by the weight factor r and the parameter m. Based on the network structure, we study two types of weight-dependent walks with a highest-degree trap. One is standard weight-dependent walk, while the other is mixed weight-dependent walk including both nearest-neighbor and next-nearest-neighbor jumps. Although some properties have been revealed in weighted networks, studies on mixed weight-dependent walks are still less and remain a challenge. For the weighted scale-free treelike network, we derive exact solutions of the average trapping time (ATT) measuring the efficiency of the trapping process. The obtained results show that ATT is related to weight factor r, parameter m and spectral dimension of the weighted network. We find that in different range of the weight factor r, the leading term of ATT grows differently, i.e., superlinearly, linearly and sublinearly with the network size. Furthermore, the obtained results show that changing the walking rule has no effect on the leading scaling of the trapping efficiency. All results in this paper can help us get deeper understanding about the effect of link weight, network structure and the walking rule on the properties and functions of complex networks.
Vital Recorder—a free research tool for automatic recording of high-resolution time-synchronised physiological data from multiple anaesthesia devices
Authors: Lee Hyung-Chul , Jung Chul-Woo
Published: January 2018

The current anaesthesia information management system (AIMS) has limited capability for the acquisition of high-quality vital signs data. We have developed a Vital Recorder program to overcome the disadvantages of AIMS and to support research. Physiological data of surgical patients were collected from 10 operating rooms using the Vital Recorder. The basic equipment used were a patient monitor, the anaesthesia machine, and the bispectral index (BIS) monitor. Infusion pumps, cardiac output monitors, regional oximeter, and rapid infusion device were added as required. The automatic recording option was used exclusively and the status of recording was frequently checked through web monitoring. Automatic recording was successful in 98.5% (4,272/4,335) cases during eight months of operation. The total recorded time was 13,489 h (3.2 ± 1.9 h/case). The Vital Recorder’s automatic recording and remote monitoring capabilities enabled us to record physiological big data with minimal effort. The Vital Recorder also provided time-synchronised data captured from a variety of devices to facilitate an integrated analysis of vital signs data. The free distribution of the Vital Recorder is expected to improve data access for researchers attempting physiological data studies and to eliminate inequalities in research opportunities due to differences in data collection capabilities.
Beyond Royalactin and a master inducer explanation of phenotypic plasticity in honey bees
Authors: Maleszka Ryszard
Published: January 2018

Distinct female castes produced from one genotype are the trademark of a successful evolutionary invention in eusocial insects known as reproductive division of labour. In honey bees, fertile queens develop from larvae fed a complex diet called royal jelly. Recently, one protein in royal jelly, dubbed Royalactin, was deemed to be the exclusive driver of queen bee determination. However, this notion has not been universally accepted. Here I critically evaluate this line of research and argue that the sheer complexity of creating alternate phenotypes from one genotype cannot be reduced to a single dietary component. An acceptable model of environmentally driven caste differentiation should include the facets of dynamic thinking, such as the concepts of attractor states and genetic hierarchical networks.
One-pot chemoenzymatic synthesis of trolline and tetrahydroisoquinoline analogues
Authors: Zhao Jianxiong , Lichman Benjamin R. , Ward John M. , Hailes Helen C.
Published: January 2018

A highly efficient one-pot asymmetric route to tetrahydroisoquinoline alkaloids including the natural product trolline is described.
Detecting reactive islands using Lagrangian descriptors and the relevance to transition path sampling
Authors: Patra Sarbani , Keshavamurthy Srihari
Published: January 2018

Lagrangian descriptors are used to detect the reactive islands in the phase space of the two dimensional Müller–Brown potential model for an isomerization reaction.
A combined theoretical and experimental investigation of the kinetics and dynamics of the O(1D) + D2reaction at low temperature
Authors: Nuñez-Reyes Dianailys , Hickson Kevin M. , Larrégaray Pascal , Bonnet Laurent , González-Lezana Tomás , Suleimanov Yury V.
Published: January 2018

Rate constant calculations by the MPPST, SQM and RPMD methods accurately reproduce the measured values down to low temperature.
Significant energy savings by optimising membrane design in the multi-stage reverse osmosis wastewater treatment process
Authors: Al-Obaidi M. A. , Kara-Zaïtri C. , Mujtaba I. M.
Published: January 2018

The total energy consumption of the multi stage spiral wound RO process has continuously improved as a result of discovering the proper design parameters for each module that can save more energy besides keeping high removal of chlorophenol.
Formation of trinitromethyl functionalized 1,2,4-triazole-based energetic ionic salts and a zwitterionic salt directed by an intermolecular and intramolecular metathesis strategy
Authors: Ma Qing , Gu Hao , Huang Jinglun , Nie Fude , Fan Guijuan , Liao Longyu , Yang Wei
Published: January 2018

Energetic trinitromethyl bistriazole and its ionic salts, as well as an unexpected energetic-zwitterion featuring trinitromethyl and diazonium moieties, were synthesized via an intermolecular and intramolecular metathesis strategy.
Imine ligands based on ferrocene: synthesis, structural and Mössbauer characterization and evaluation as chromogenic and electrochemical sensors for Hg2+
Authors: Rosa Vitor , Gaspari Ana P. S. , Folgosa Filipe , Cordas Cristina M. , Tavares Pedro , Santos-Silva Teresa , Barroso Sónia , Avilés Teresa
Published: January 2018

Synthesis of imine ligands based on ferrocene and their evaluation as chromogenic and electrochemical sensors for Hg2+.
One-step synthesis of the superhydrophobic zeolitic imidazolate framework F-ZIF-90 for efficient removal of oil
Authors: Liu Chuanyao , Huang Aisheng
Published: January 2018

The superhydrophobic zeolitic imidazolate framework F-ZIF-90 was directly synthesized for oil removal by using a fluorine-functionalized imidazolate as an organic linker.
Enhanced SIA-chemiluminescence probes for angiotensin II receptor antagonist detection using silver and gold nanoparticles: applications in pharmaceutical formulations
Authors: Alarfaj N. A. , Altamimi S. A. , El-Tohamy M. F. , Almahri A. M.
Published: January 2018

The present work describes three different sequential injection chemiluminescence systems for the detection of some angiotensin II receptor antagonists, such as candesartan cilexetil, valsartan and telmisartan.
High thermoelectric performance of graphite nanofibers
Authors: Tran Van-Truong , Saint-Martin Jérôme , Dollfus Philippe , Volz Sebastian
Published: January 2018

This work unveils the outstanding thermoelectric properties of graphite nanofibers.
Thermoresponsive nanogels with film-forming ability
Authors: Sonzogni Ana S. , Passeggi Mario C. G. , Wedepohl Stefanie , Calderón Marcelo , Gugliotta Luis M. , Gonzalez Verónica D. G. , Minari Roque J.
Published: January 2018

A one pot semibatch method was proposed for synthesizing poly(N-vinylcaprolactam)-based nanogels with particle coalescence ability.
Detection of antimicrobial resistance-associated proteins by titanium dioxide-facilitated intact bacteria mass spectrometry
Authors: Zhu Yingdi , Gasilova Natalia , Jović Milica , Qiao Liang , Liu Baohong , Lovey Lysiane Tissières , Pick Horst , Girault Hubert H.
Published: January 2018

TiO2-facilitated MALDI–TOF-MS was proposed to improve intact bacteria fingerprinting, allowing rapid and convenient antimicrobial resistance-associated protein detection during bacteria identification.
Bridged [2.2.1] bicyclic phosphine oxide facilitates catalytic γ-umpolung addition–Wittig olefination
Authors: Zhang Kui , Cai Lingchao , Yang Zhongyue , Houk K. N. , Kwon Ohyun
Published: January 2018

A bridged [2.2.1] bicyclic phosphine oxide has been created and applied successfully in halide-/base-free catalytic γ-umpolung addition–Wittig olefinations.
Photosensitizer synergistic effects: D–A–D structured organic molecule with enhanced fluorescence and singlet oxygen quantum yield for photodynamic therapy
Authors: Zou Jianhua , Yin Zhihui , Wang Peng , Chen Dapeng , Shao Jinjun , Zhang Qi , Sun Liguo , Huang Wei , Dong Xiaochen
Published: January 2018

Novel photosensitizers have been developed with high 1O2 quantum yields and strong fluorescence for cancer diagnosis and PDT.
The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics
Authors: Yao Kun , Herr John E. , Toth David W. , Mckintyre Ryker , Parkhill John
Published: January 2018

We construct a robust chemistry consisting of a nearsighted neural network potential, TensorMol-0.1, with screened long-range electrostatic and van der Waals physics. It is offered in an open-source Python package and achieves millihartree accuracy and a scalability to tens-of-thousands of atoms on ordinary laptops.
Investigation of the intracellular oxidative stress amplification, safety and anti-tumor effect of a kind of novel redox-responsive micelle
Authors: Dong Kai , Yang Chunrong , Yan Yan , Wang Pengchong , Sun Ying , Wang Ke , Lu Tingli , Chen Qiang , Zhang Yanni , Xing Jianfeng , Dong Yalin
Published: January 2018

Redox-responsive FSST micelles with good biocompatibility can increase ROS levels in tumor cells and amplify oxidative stress, ultimately inducing apoptosis.
Influence of CdSe and CdSe/CdS nanocrystals on the optical activity of chiral organic molecules
Authors: Visheratina A. K. , Orlova A. O. , Purcell-Milton F. , Kuznetsova V. A. , Visheratin A. A. , Kundelev E. V. , Maslov V. G. , Baranov A. V. , Fedorov A. V. , Gun’ko Y. K.
Published: January 2018

Influence of semiconductor nanocrystal diameter and shell thickness on optical activity of chiral organic molecule is reported.
Modulating Pt⋯Pt metal–metal interactions through conformationally switchable molecular tweezer/guest complexation
Authors: Zhang Xiaolong , Ao Lei , Han Yifei , Gao Zhao , Wang Feng
Published: January 2018

Pt(ii)⋯Pt(ii) metal–metal interactions can be modulated for molecular tweezer/guest complexation systems in response to pH variation.
Investigating enhanced thermoelectric performance of graphene-based nano-structures
Authors: Hossain Md Sharafat , Huynh Duc Hau , Jiang Liming , Rahman Sharmin , Nguyen Phuong Duc , Al-Dirini Feras , Hossain Faruque , Bahk Je-Hyeong , Skafidas Efstratios
Published: January 2018

The thermoelectric performance of graphene nano-ribbons are investigated providing a route to enhance thermoelectric performance through nano-structuring.
Neon, sulphur, and argon abundances of planetary nebulae in the sub-solar metallicity Galactic anti-centre
Authors: Pagomenos G. J. S. , Bernard-Salas J. , Pottasch S. R.
Published: January 2018

Context.Spectra of planetary nebulae show numerous fine structure emission lines from ionic species, enabling us to study the overall abundances of the nebular material that is ejected into the interstellar medium. The abundances derived from planetary nebula emission show the presence of a metallicity gradient within the disk of the Milky Way up to Galactocentric distances of ~10 kpc, which are consistent with findings from studies of different types of sources, including H II regions and young B-type stars. The radial dependence of these abundances further from the Galactic centre is in dispute.

Aims.We aim to derive the abundances of neon, sulphur and argon from a sample of planetary nebulae towards the Galactic anti-centre, which represent the abundances of the clouds from which they were formed, as they remain unchanged throughout the course of stellar evolution. We then aim to compare these values with similarly analysed data from elsewhere in the Milky Way in order to observe whether the abundance gradient continues in the outskirts of our Galaxy.

Methods.We have observed 23 planetary nebulae at Galactocentric distances of 8–21 kpc withSpitzerIRS. The abundances were calculated from infrared emission lines, for which we observed the main ionisation states of neon, sulphur, and argon, which are little affected by extinction and uncertainties in temperature measurements or fluctuations within the planetary nebula. We have complemented these observations with others from optical studies in the literature, in order to reduce or avoid the need for ionisation correction factors in abundance calculations.

Results.The overall abundances of our sample of planetary nebulae in the Galactic anti-centre are lower than those in the solar neighbourhood. The abundances of neon, sulphur, and argon from these stars are consistent with a metallicity gradient from the solar neighbourhood up to Galactocentric distances of ~20 kpc, albeit with varying degrees of dispersion within the data.
Testing warm Comptonization models for the origin of the soft X-ray excess in AGNs
Authors: Petrucci P.-O. , Ursini F. , De Rosa A. , Bianchi S. , Cappi M. , Matt G. , Dadina M. , Malzac J.
Published: January 2018

The X-ray spectra of many active galactic nuclei (AGNs) show a soft X-ray excess below 1–2 keV on top of the extrapolated high-energy power law. The origin of this component is uncertain. It could be a signature of relativistically blurred, ionized reflection or the high-energy tail of thermal Comptonization in a warm (kT ~ 1 keV), optically thick (τ ≃ 10–20) corona producing the optical/UV to soft X-ray emission. The purpose of the present paper is to test the warm corona model on a statistically significant sample of unabsorbed, radio-quiet AGNs with XMM-Newton archival data, providing simultaneous optical/UV and X-ray coverage. The sample has 22 objects and 100 observations. We use two thermal Comptonization components to fit the broadband spectra, one for the warm corona emission and one for the high-energy continuum. In the optical/UV, we also include the reddening, the small blue bump, and the Galactic extinction. In the X-rays, we include a warm absorber and a neutral reflection. The model gives a good fit (reduced χ2 < 1.5) to more than 90% of the sample. We find the temperature of the warm corona to be uniformly distributed in the 0.1–1 keV range, while the optical depth is in the range ~10–40. These values are consistent with a warm corona covering a large fraction of a quasi-passive accretion disk, i.e., that mostly reprocesses the warm corona emission. The disk intrinsic emission represents no more than 20% of the disk total emission. According to this interpretation, most of the accretion power would be released in the upper layers of the accretion flow.
NELIOTA: First temperature measurement of lunar impact flashes
Authors: Bonanos A. Z. , Avdellidou C. , Liakos A. , Xilouris E. M. , Dapergolas A. , Koschny D. , Bellas-Velidis I. , Boumis P. , Charmandaris V. , Fytsilis A. , Maroussis A.
Published: January 2018

We report the first scientific results from the NELIOTA (NEO Lunar Impacts and Optical TrAnsients) project, which has recently begun lunar monitoring observations with the 1.2-m Kryoneri telescope. NELIOTA aims to detect faint impact flashes produced by near-Earth meteoroids and asteroids and thereby help constrain the size-frequency distribution of near-Earth objects in the decimeter to meter range. The NELIOTA setup, consisting of two fast-frame cameras observing simultaneously in theRandIbands, enables – for the first time – direct analytical calculation of the flash temperatures. We present the first ten flashes detected, for which we find temperatures in the range ~1600 to 3100 K, in agreement with theoretical values. Two of these flashes were detected on multiple frames in both filters and therefore yield the first measurements of the temperature drop for lunar flashes. In addition, we compute the impactor masses, which range between ~100 g and ~50 kg.
A magnetar model for the hydrogen-rich super-luminous supernova iPTF14hls
Authors: Dessart Luc
Published: January 2018

Transient surveys have recently revealed the existence of H-rich super-luminous supernovae (SLSN; e.g., iPTF14hls, OGLE-SN14-073) that are characterized by an exceptionally high time-integrated bolometric luminosity, a sustained blue optical color, and Doppler-broadened HIlines at all times. Here, I investigate the effect that a magnetar (with an initial rotational energy of 4 × 1050erg and field strength of 7 × 1013G) would have on the properties of a typical Type II supernova (SN) ejecta (mass of 13.35M⊙, kinetic energy of 1.32 × 1051erg, 0.077M⊙of56Ni) produced by the terminal explosion of an H-rich blue supergiant star. I present a non-local thermodynamic equilibrium time-dependent radiative transfer simulation of the resulting photometric and spectroscopic evolution from 1 d until 600 d after explosion. With the magnetar power, the model luminosity and brightness are enhanced, the ejecta is hotter and more ionized everywhere, and the spectrum formation region is much more extended. This magnetar-powered SN ejecta reproduces most of the observed properties of SLSN iPTF14hls, including the sustained brightness of −18 mag in theRband, the blue optical color, and the broad HIlines for 600 d. The non-extreme magnetar properties, combined with the standard Type II SN ejecta properties, offer an interesting alternative to the pair-unstable super-massive star model recently proposed, which involves a highly energetic and super-massive ejecta. Hence, such Type II SLSNe may differ from standard Type II SNe exclusively through the influence of a magnetar.
Recent Advances in Amide Reductions
Authors: Blanchet Jérôme , Chardon Aurélien , Morisset Eléonore , Rouden Jacques
Published: January 2018

This short review highlights recent advances in amide reductions. The last two years have witnessed important developments with milestones reached in catalytic hydrogenations and hydrosilylations. While metal-catalyzed processes still focus tremendous efforts from the scientific community, methodologies based on the metal-free hydrosilylation of amides have definitively joined the competition.

1 Introduction

2 Recent Use of Stoichiometric Reducing Reagents

3 Hydrogenations

4 Hydrosilylations

5 Conclusion and Outlook
Synthesis of Functionalized Dihydropyrido[2,3-d]pyrimidines in Aqueous Medium
Authors: Balalaie Saeed , Esmaeilabadi Hamed , Mehrparvar Saber , Rominger Frank , Hamdan Fatima , Bijanzadeh Hamid
Published: January 2018

Synthesis of functionalized 2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-one from a cascade reaction between 3-formylchromone, malononitrile, diammonium hydrogen phosphate, and aromatic aldehydes in aqueous media is described.
Long-Term Evaluation of Nasal Septoplasty Followed by Inferior Turbinate Cauterization for the Treatment of Nasal Obstruction using Objective and Subjective Methods
Authors: Valsamidis Konstantinos , Titelis Konstantinos , Rachovitsas Dimitrios , Konstantinidis Iordanis , Markou Konstantinos , Triaridis Stefanos
Published: January 2018

Introduction Nasal septoplasty is considered the treatment of choice for nasal obstruction due to septal deviation. An ongoing discussion among rhinologists is whether it is reasonable to perform objective measurements of nasal patency pre or postoperatively routinely.

Objective The primary aim of this study was to identify the short- and long-term functional benefits for patients undergoing septal surgery, as assessed by acoustic rhinometry (AR). The secondary goal was to evaluate the short- and long-term perception of symptom relief and disease-specific quality of life (QoL) outcomes on the part of the patients.

Methods This was a prospective observational study in which AR was utilized for the assessment of nasal patency preoperatively and 1, 6 and 36 months after septoplasty. Total 40 patients who underwent septoplasty filled out the Nasal Obstruction Septoplasty Effectiveness (NOSE) questionnaire and the Glasgow Benefit Inventory (GBI) to assess their subjective improvement in nasal obstruction symptoms and the changes in their QoL.

Results There were statistically significant improvements in nasal patency, mean postoperative NOSE and GBI scores postoperatively. However, there was no correlation between the mean NOSE and GBI scores and the AR measurements. Furthermore, the GBI scores tended to decrease as the postoperative period increased.

Conclusion The present study confirms that septoplasty significantly increases nasal patency and causes a significant subjective improvement in nasal obstruction symptoms. The absence of a statistically significant correlation among the objective measurements, the symptom scores, and the patients' low GBI scores indicates that factors other than the anatomical findings may also contribute to the patients' perception of QoL.
Magnetic Resonance Imaging of Articular Cartilage within the Knee
Authors: Burge Alissa , Potter Hollis , Argentieri Erin
Published: January 2018

Magnetic resonance imaging (MRI) provides an effective and noninvasive means by which to evaluate articular cartilage within the knee. Existing techniques can be utilized to detect and monitor longitudinal changes in cartilage status due to injury or progression of degenerative disease. Quantitative MRI (qMRI) techniques can provide a metric by which to evaluate the efficacy of cartilage repair techniques and offer insight into the composition of cartilage and cartilage repair tissue. In this review, we provide background on MR signal generation and decay, the utility of morphologic MRI assessment, and qMRI techniques for the biochemical assessment of cartilage (dGEMRIC, T2, T2*, T1ρ, sodium, gagCEST). Finally, the description and utility of these qMRI techniques for the evaluation of cartilage repair are discussed.
Determining the chaotic behaviour of copper prices in the long-term using annual price data
Authors: Tapia Cortez C. A. , Coulton J. , Sammut C. , Saydam S.
Published: January 2018

Mineral commodity prices are influenced by economic, technological, psychological, and geopolitical factors. Stochastic approaches, and time series and econometric techniques have been used to represent the dynamics of mineral commodity markets and predict prices. However, these techniques cannot provide a comprehensive representation of market dynamics because they do not recognise the relationship between these factors over time, and they are unable to capture both the evolution and the cumulative effects of these factors on prices. Stability of motion and chaos theories can detect sensitivity to initial conditions, and therefore the evolutionary patterns allowing a proper understanding and representation of mineral commodity market dynamics. Most of the techniques used to assess chaos require a colossal amount of data, so the use of small data sets to assess chaos has been largely criticised. Nevertheless, by definition, the dynamics of a chaotic system remain at different scales owing to its self-organisation features that exhibit ordered patterns in the absence of codes or rules. Therefore, any deterministic chaotic behaviour of mineral commodity prices can be captured by using small data sets if a detailed qualitative and quantitative analysis are carried out. This paper examines the chaotic behaviour of annual copper prices between 1900 and 2015. To do so, we combine chaos theory, stability of motion and statistical techniques to reconstruct the long-term dynamics of copper prices. First, we examine the time dependency and the presence of a strange attractor by a visual analysis of the time series and phase space reconstruction based on Takens’ theorem and determine embedding parameters. Then we examine the dynamic characteristics of the system which assesses its complexity and regularity patterns to measure the system’s entropy. Finally, we calculate the largest Lyapunov exponent λ to assess the sensitivity to initial conditions and determine chaotic behaviour supported by a surrogate test. We find that annual copper prices have a chaotic behaviour embedded in a high-dimensional space and short time delay. The study suggests that copper prices exhibit only a single state of low prices, which fluctuate through transitional periods of high prices. It challenges the assertion that metal markets have fluctuated over four major super cycles and debate the adequacy of stochastic and econometric models for representing mineral commodity market behaviour.

This study recommends that the use of chaotic behaviour improves our understanding of mineral commodity markets and narrows the data searching, processing and monitoring requirements for forecasting. Therefore, it improves the performance of traditional techniques for selecting key factors that influence the market dynamics, and may also be used to select the most suitable algorithm for forecasting prices.