bluuebunny/crossref_metadata_2025 huggingface dataset:
Seeing around corners with edge-resolved transient imaging
Authors: Rapp Joshua , Saunders Charles , Tachella Julián , Murray-Bruce John , Altmann Yoann , Tourneret Jean-Yves , McLaughlin Stephen , Dawson Robin M. A. , Wong Franco N. C. , Goyal Vivek K.
Published: November 2020

Non-line-of-sight (NLOS) imaging is a rapidly growing field seeking to form images of objects outside the field of view, with potential applications in autonomous navigation, reconnaissance, and even medical imaging. The critical challenge of NLOS imaging is that diffuse reflections scatter light in all directions, resulting in weak signals and a loss of directional information. To address this problem, we propose a method for seeing around corners that derives angular resolution from vertical edges and longitudinal resolution from the temporal response to a pulsed light source. We introduce an acquisition strategy, scene response model, and reconstruction algorithm that enable the formation of 2.5-dimensional representations—a plan view plus heights—and a 180∘ field of view for large-scale scenes. Our experiments demonstrate accurate reconstructions of hidden rooms up to 3 meters in each dimension despite a small scan aperture (1.5-centimeter radius) and only 45 measurement locations.
Vicinal difunctionalization of carbon–carbon double bond for the platform synthesis of trifluoroalkyl amines
Authors: Béke Ferenc , Mészáros Ádám , Tóth Ágnes , Botlik Bence Béla , Novák Zoltán
Published: November 2020

Regioselective vicinal diamination of carbon–carbon double bonds with two different amines is a synthetic challenge under transition metal-free conditions, especially for the synthesis of trifluoromethylated amines. However, the synthesis of ethylene diamines and fluorinated amine compounds is demanded, especially in the pharmaceutical sector. Herein, we demonstrate that the controllable double nucleophilic functionalization of an activated alkene synthon, originated from a trifluoropropenyliodonium salt with two distinct nucleophiles, enables the selective synthesis of trifluoromethylated ethylene amines and diamines on broad scale with high efficiency under mild reaction conditions. Considering the chemical nature of the reactants, our synthetic approach brings forth an efficient methodology and provides versatile access to highly fluorinated amines.
Author Correction: Small-wedge synchrotron and serial XFEL datasets for Cysteinyl leukotriene GPCRs
Authors: Marin Egor , Luginina Aleksandra , Gusach Anastasiia , Kovalev Kirill , Bukhdruker Sergey , Khorn Polina , Polovinkin Vitaly , Lyapina Elizaveta , Rogachev Andrey , Gordeliy Valentin , Mishin Alexey , Cherezov Vadim , Borshchevskiy Valentin
Published: November 2020

A Correction to this paper has been published: https://doi.org/10.1038/s41597-020-00759-w
Identification of transcription factor co-regulators that drive prostate cancer progression
Authors: Siddappa Manjunath , Wani Sajad A. , Long Mark D. , Leach Damien A. , Mathé Ewy A. , Bevan Charlotte L. , Campbell Moray J.
Published: November 2020

In prostate cancer (PCa), and many other hormone-dependent cancers, there is clear evidence for distorted transcriptional control as disease driver mechanisms. Defining which transcription factor (TF) and coregulators are altered and combine to become oncogenic drivers remains a challenge, in part because of the multitude of TFs and coregulators and the diverse genomic space on which they function. The current study was undertaken to identify which TFs and coregulators are commonly altered in PCa. We generated unique lists of TFs (n = 2662), coactivators (COA; n = 766); corepressors (COR; n = 599); mixed function coregulators (MIXED; n = 511), and to address the challenge of defining how these genes are altered we tested how expression, copy number alterations and mutation status varied across seven prostate cancer (PCa) cohorts (three of localized and four advanced disease). Testing of significant changes was undertaken by bootstrapping approaches and the most significant changes were identified. For one commonly and significantly altered gene were stably knocked-down expression and undertook cell biology experiments and RNA-Seq to identify differentially altered gene networks and their association with PCa progression risks. COAS, CORS, MIXED and TFs all displayed significant down-regulated expression (q.value < 0.1) and correlated with protein expression (r 0.4–0.55). In localized PCa, stringent expression filtering identified commonly altered TFs and coregulator genes, including well-established (e.g. ERG) and underexplored (e.g. PPARGC1A, encodes PGC1α). Reduced PPARGC1A expression significantly associated with worse disease-free survival in two cohorts of localized PCa. Stable PGC1α knockdown in LNCaP cells increased growth rates and invasiveness and RNA-Seq revealed a profound basal impact on gene expression (~ 2300 genes; FDR < 0.05, logFC > 1.5), but only modestly impacted PPARγ responses. GSEA analyses of the PGC1α transcriptome revealed that it significantly altered the AR-dependent transcriptome, and was enriched for epigenetic modifiers. PGC1α-dependent genes were overlapped with PGC1α-ChIP-Seq genes and significantly associated in TCGA with higher grade tumors and worse disease-free survival. These methods and data demonstrate an approach to identify cancer-driver coregulators in cancer, and that PGC1α expression is clinically significant yet underexplored coregulator in aggressive early stage PCa.
Comparison of handcrafted features and convolutional neural networks for liver MR image adequacy assessment
Authors: Lin Wenyi , Hasenstab Kyle , Moura Cunha Guilherme , Schwartzman Armin
Published: November 2020

We propose a random forest classifier for identifying adequacy of liver MR images using handcrafted (HC) features and deep convolutional neural networks (CNNs), and analyze the relative role of these two components in relation to the training sample size. The HC features, specifically developed for this application, include Gaussian mixture models, Euler characteristic curves and texture analysis. Using HC features outperforms the CNN for smaller sample sizes and with increased interpretability. On the other hand, with enough training data, the combined classifier outperforms the models trained with HC features or CNN features alone. These results illustrate the added value of HC features with respect to CNNs, especially when insufficient data is available, as is often found in clinical studies.
Characteristics of asbestos fibers in lung tissue from occupational and environmental asbestos exposure of lung cancer patients in Busan, Korea
Authors: Jung Hyun-Sung , Park Eun-Kee , Cha Jun-Seok , Lee Jae-Won , Lee Jong-Chun , Jang Jinyoung , Kim Suejin , Oak Chulho , Yates Deborah H. , Kim Hyunwook
Published: November 2020

The Asbestos Injury Relief Act in Korea requires that asbestos exposure be assessed through clinical examination and chest computed tomography (CT). However, a more specific measurement of asbestos characteristics in the lung tissue may be appropriate. We aimed to investigate the asbestos burden and characterize asbestos fibers in patients with lung cancer and ultimately assess the relationship between occupational and environmental asbestos exposure and lung cancer in Korea. We evaluated 37 lung cancer patients (LCPs) from Busan. The factors affecting asbestos burden in LCPs were analyzed using a multiple regression analysis. History of asbestos exposure (environmental/occupational), male sex, and old age were the main factors affecting asbestos burden in lung tissues of LCPs. These factors had an approximate 37% adjusted coefficient of determination. There was a significant difference in the length of asbestos fibers (4.06–37.6 µm vs. 4.26–91.7 µm) and aspect ratio (4.5–151.9 vs. 5.6–735.6) between those who were occupationally exposed to asbestos and those who were environmentally exposed (P < 0.01). Therefore, both environmental/occupational exposure to asbestos should be strongly managed to reduce the risk of lung cancer, and exposure should be assessed according to the characteristics of asbestos fibers in the lung tissue.
The synergistic tumor growth-inhibitory effect of probiotic Lactobacillus on transgenic mouse model of pancreatic cancer treated with gemcitabine
Authors: Chen Shan-Ming , Chieng Wee-Wei , Huang Szu-Wei , Hsu Li-Jin , Jan Ming-Shiou
Published: November 2020

Pancreatic cancer is one of the most lethal and chemo-resistant cancers worldwide. Growing evidence supports the theory that the gut microbiota plays an essential role in modulating the host response to anti-cancer therapy. The present study aimed to explore the effect of probiotics as an adjuvant during chemotherapy for pancreatic cancer. An LSL-KrasG12D/−-Pdx-1-Cre mouse model of pancreatic ductal adenocarcinoma (PDAC) was created to study the effects of using four-week multi-strain probiotics (Lactobacillus paracasei GMNL-133 and Lactobacillus reuteri GMNL-89) as an adjuvant therapy for controlling cancer progression. At 12 weeks of age, pancreatitis was induced in the mice by two intraperitoneal injection with caerulein (25 μg/kg 2 days apart). Over the next 4 weeks the mice were treated with intraperitoneal injections of gemcitabine in combination with the oral administration of probiotics. The pancreas was then harvested for analysis. Following caerulein treatment, the pancreases of the LSL-KrasG12D/−-Pdx-1-Cre transgenic mice exhibited more extensive pancreatic intraepithelial neoplasia (PanIN) formation. Combined treatment with gemcitabine and probiotics revealed a lower grade of PanIN formation and a decrease in the expression of vimentin and Ki-67. Mice that received gemcitabine in combination with probiotics had lower aspartate aminotransferase (AST) and alanine aminotransferase (ALT) levels. Notably, the use of high-dose probiotics alone without gemcitabine also had an inhibitory effect on PanIN changes and serum liver enzyme elevation. These findings suggest that probiotics are able to make standard chemotherapy more effective and could help improve the patient’s tolerance of chemotherapy.
Soil-applied selenite increases selenium and reduces cadmium in roots of Moringa oleifera
Authors: Fu Zhiqiu , Liu Gang , Du Lijuan , Wang Luxiang , Yan Hongmei , Yin Benlin , Ou Quanhong
Published: November 2020

Deficiency of selenium (Se) will lead to malnutrition and decreased immune function of the body. There is a common phenomenon of Se deficiency in foods. In this study, different concentrations of sodium selenite (Na2SeO3) were applied to Moringa oleifera grownin soil. The purpose was to explore the feasibility of Se biofortification of M. oleifera root. The effect of exogenous Se on the accumulation of Se and cadmium (Cd) in the roots of M. oleifera was studied by inductively coupled plasma mass spectrometry, and the mechanism of exogenous Se on the accumulation of Se and Cd in the roots was studied by Fourier transform infrared spectroscopy (FTIR) combined with principal component analysis and partial least squares regression analysis. The results showed that Na2SeO3 significantly affected the accumulation of Se and Cd in the roots (p < 0.05). The increase in Se was highest when Na2SeO3 was around 4.0 mg/kg, which increased by 315% compared with the control. The decrease in Cd was the lowest when Na2SeO3 was around 2.0 mg/kg, which decreased by 80% compared with the control. The results of FTIR analysis showed that Na2SeO3 treatment changed the carboxylate, phosphate radical, hemicellulose and protein in roots of M. oleifera, while the increase of Se was related to hemicellulose, protein, polysaccharide and lignin, and the decrease of Cd was related to hemicellulose and protein. The results showed that exogenous Se increased the accumulation of Se and inhibited the absorption of Cd. Therefore, the roots of M. oleifera can be used in Se biofortified products.
Iliac intramedullary stabilization for Type IIIA fragility fractures of the pelvis
Authors: Okazaki Shingo , Shirahama Masahiro , Hashida Ryuki , Matsuura Mitsuhiro , Yoshida Shiro , Nakama Kenjiro , Matsuse Hiroo , Shiba Naoto
Published: November 2020

There have been few reports on fixation of Rommens classification Type IIIA fragility fractures of the pelvis (FFPs). Here, we present our less invasive surgical technique, called iliac intramedullary stabilization (ILIS), for the internal fixation of Type IIIA FFPs. The technique involves a closed reduction, termed the femur internal rotation reduction method (FIRM), whereby the fracture fragments are repositioned using lateral rotators by internally rotating the femur while the patient is in the prone position. Two iliac screws are inserted on the ilium bilaterally via the supra-acetabular bone canal during FIRM and connected with two transverse rods and two cross connectors. We refer to this internal fixation procedure as ILIS. We retrospectively recruited patients with Type IIIA fractures, treated using this procedure, at our institute between October 2017 and October 2019. We evaluated operative and post-operative outcomes. We enrolled 10 patients (9 women and 1 man; mean age, 85.2 years) who were followed up for over 6 months. All patients suffered FFPs after falling from a standing position. The mean operative time was 145.1 (range, 94–217) minutes, and the mean blood loss was 258.5 (range, 100–684) ml. All patients were allowed full weight bearing from post-operative day 1. All patients achieved bone union and regained their pre-injury walking ability at 6 months after surgery without evident secondary displacement. In conclusion, our ILIS technique allows less invasive internal fixation of Type IIIA FFPs with adequate stability for full weight bearing from post-operative day 1.
Turnip mosaic virus in oilseed rape activates networks of sRNA-mediated interactions between viral and host genomes
Authors: Pitzalis Nicolas , Amari Khalid , Graindorge Stéfanie , Pflieger David , Donaire Livia , Wassenegger Michael , Llave César , Heinlein Manfred
Published: November 2020

Virus-induced plant diseases in cultivated plants cause important damages in yield. Although the mechanisms of virus infection are intensely studied at the cell biology level, only little is known about the molecular dialog between the invading virus and the host genome. Here we describe a combinatorial genome-wide approach to identify networks of sRNAs-guided post-transcriptional regulation within local Turnip mosaic virus (TuMV) infection sites in Brassica napus leaves. We show that the induction of host-encoded, virus-activated small interfering RNAs (vasiRNAs) observed in virus-infected tissues is accompanied by site-specific cleavage events on both viral and host RNAs that recalls the activity of small RNA-induced silencing complexes (RISC). Cleavage events also involve virus-derived siRNA (vsiRNA)–directed cleavage of target host transcripts as well as cleavage of viral RNA by both host vasiRNAs and vsiRNAs. Furthermore, certain coding genes act as virus-activated regulatory hubs to produce vasiRNAs for the targeting of other host genes. The observations draw an advanced model of plant-virus interactions and provide insights into the complex regulatory networking at the plant-virus interface within cells undergoing early stages of infection.
Human TRPC5 structures reveal interaction of a xanthine-based TRPC1/4/5 inhibitor with a conserved lipid binding site
Authors: Wright David J. , Simmons Katie J. , Johnson Rachel M. , Beech David J. , Muench Stephen P. , Bon Robin S.
Published: November 2020

TRPC1/4/5 channels are non-specific cation channels implicated in a wide variety of diseases, and TRPC1/4/5 inhibitors have recently entered clinical trials. However, fundamental and translational studies require a better understanding of TRPC1/4/5 channel regulation by endogenous and exogenous factors. Although several potent and selective TRPC1/4/5 modulators have been reported, the paucity of mechanistic insights into their modes-of-action remains a barrier to the development of new chemical probes and drug candidates. Xanthine-based modulators include the most potent and selective TRPC1/4/5 inhibitors described to date, as well as TRPC5 activators. Our previous studies suggest that xanthines interact with a, so far, elusive pocket of TRPC1/4/5 channels that is essential to channel gating. Here we report the structure of a small-molecule-bound TRPC1/4/5 channel—human TRPC5 in complex with the xanthine Pico145—to 3.0 Å. We found that Pico145 binds to a conserved lipid binding site of TRPC5, where it displaces a bound phospholipid. Our findings explain the mode-of-action of xanthine-based TRPC1/4/5 modulators, and suggest a structural basis for TRPC1/4/5 modulation by endogenous factors such as (phospho)lipids and Zn2+ ions. These studies lay the foundations for the structure-based design of new generations of TRPC1/4/5 modulators.
Targeted intracellular degradation of SARS-CoV-2 via computationally optimized peptide fusions
Authors: Chatterjee Pranam , Ponnapati Manvitha , Kramme Christian , Plesa Alexandru M. , Church George M. , Jacobson Joseph M.
Published: November 2020

The COVID-19 pandemic, caused by the novel coronavirus SARS-CoV-2, has elicited a global health crisis of catastrophic proportions. With only a few vaccines approved for early or limited use, there is a critical need for effective antiviral strategies. In this study, we report a unique antiviral platform, through computational design of ACE2-derived peptides which both target the viral spike protein receptor binding domain (RBD) and recruit E3 ubiquitin ligases for subsequent intracellular degradation of SARS-CoV-2 in the proteasome. Our engineered peptide fusions demonstrate robust RBD degradation capabilities in human cells and are capable of inhibiting infection-competent viral production, thus prompting their further experimental characterization and therapeutic development.
Theoretical and practical aspects of indirect spin–spin couplings
Authors: Jaźwiński Jarosław
Published: November 2020

Indirect spin–spin coupling constants (J) are essential parameters in nuclear magnetic resonance (NMR) spectroscopy, indispensable in structure evaluation of organic and bioorganic molecules and analysis of chemical bond character. The present review gathers more important works on measurements, calculations and applications of indirect spin–spin coupling constants published from the end of May 2014 to 31 March 2020. The survey consists of several sections concerning couplings across covalent bonds, couplings across non-covalent bonds such as hydrogen, tetrel, pnicogen, chalcogen, halogen and areogen bonds, through-space couplings, as well couplings in the gas and solid phases. Finally, some works on the relativistic calculations, development of theoretical methods of spin–spin coupling constants calculations and new experimental methods are presented.
A hybrid electronic nose system for discrimination of pathogenic bacterial volatile compounds
Authors: Seesaard Thara , Thippakorn Chadinee , Kerdcharoen Teerakiat , Kladsomboon Sumana
Published: November 2020

Self-built hybrid electronic nose prototypes equipped with organic–inorganic nanocomposite gas sensors and metal-oxide semiconductor gas sensors for bacterial discrimination.
Correction: Development of wound healing scaffolds with precisely-triggered sequential release of therapeutic nanoparticles
Authors: Ahmad Tauseef , McGrath Sean , Sirafim Catherine , do Amaral Ronaldo J. F. C. , Soong Shin-Loong , Sitram Renuka , Turkistani Shifaa , Santarella Francesco , Kearney Cathal J.
Published: November 2020

Correction for ‘Development of wound healing scaffolds with precisely-triggered sequential release of therapeutic nanoparticles’ by Tauseef Ahmad et al., Biomater. Sci., 2020, DOI: 10.1039/d0bm01277g.
Phosphate linkers with traceable cyclic intermediates for self-immolation detection and monitoring
Authors: Procházková Eliška , Šimon Petr , Straka Michal , Filo Juraj , Májek Michal , Cigáň Marek , Baszczyňski Ondřej
Published: November 2020

A robust method based on NMR traceable cyclic intermediates clearly distinguished self-immolation from other cargo-release processes.
Correction: A C(π-hole)⋯Cl–Zn tetrel interaction driving a metal–organic supramolecular assembly
Authors: Ramírez de Arellano Carmen , Adam Rosa , Ballesteros-Garrido Rafael , Abarca Belen , Ballesteros Rafael , Alkorta Ibon , Elguero José , Escrivà Emilio
Published: November 2020

Correction for ‘A C(π-hole)⋯Cl–Zn tetrel interaction driving a metal–organic supramolecular assembly’ by Carmen Ramírez de Arellano et al., CrystEngComm, 2020, 22, 6979–6982, DOI: 10.1039/D0CE01272F.
Charge transport properties of open-shell graphene fragments: a computational study of the phenalenyl tilings
Authors: Chen Wei-Chih , Chao Ito
Published: November 2020

The skeleton of the phenalenyl radical was extended to explore charge-transporting materials. MO-based design strategy successfully leads to graphene-like radicals superior to the phenalenyl radical with different sizes and shapes.
Influence of the N atom position on the excited state photodynamics of protonated azaindole
Authors: Noble Jennifer A. , Marceca Ernesto , Dedonder Claude , Phasayavan Witchaya , Féraud Geraldine , Inceesungvorn Burapat , Jouvet Christophe
Published: November 2020

Competition between relaxation pathways from S1 and S3 in protonated n-azaindole.
More than protection: the function of TiO2 interlayers in hematite functionalized Si photoanodes
Authors: Kawde Anurag , Annamalai Alagappan , Sellstedt Anita , Uhlig Jens , Wågberg Thomas , Glatzel Pieter , Messinger Johannes
Published: November 2020

Signature of performance-enhancing oxygen vacancies in the mesoporous TiO2 interlayer of a hematite functionalized Si microwire photoanode revealed by hard energy X-ray spectroscopy.
First-principles study of CaB12H12 as a potential solid-state conductor for Ca
Authors: Koettgen Julius , Bartel Christopher J. , Shen Jimmy-Xuan , Persson Kristin A. , Ceder Gerbrand
Published: November 2020

Calcium dodecahydro-closo-dodecaborate, CaB12H12, has a percolating Ca migration path with low activation barrier (650 meV) and can be doped with Al, Bi, or a number of trivalent rare-earth cations.
Spectrally tunable nanocomposite metamaterials as near-perfect emitters for mid-infrared thermal radiation management
Authors: Cao Jingrun , Liu Xianghui , Chang Qi , Yang Zhiwei , Zhou Han , Fan Tongxiang
Published: November 2020

Nanocomposite absorbers possess a simple structure and tailorable absorption in the mid-infrared (MIR) region achieved by manipulating structural parameters.
The use of main-group elements to mimic catalytic behavior of transition metals I: reduction of dinitrogen to ammonia catalyzed by bis(Lewis base)borylenium diradicals
Authors: Wang Yu , Liu Chun-Guang
Published: November 2020

An emerging class of compounds, bis(Lewis base)borylenium diradicals with an electron-rich boron(i) center, are potential metal-free catalysts for dinitrogen activation and reduction.
Effect of water on the electroresponsive structuring and friction in dilute and concentrated ionic liquid lubricant mixtures
Authors: Pilkington Georgia A. , Welbourn Rebecca , Oleshkevych Anna , Watanabe Seiya , Pedraz Patricia , Radiom Milad , Glavatskih Sergei , Rutland Mark W.
Published: November 2020

The influence of ambient levels of water on the electroresponsive interfacial structuring and nanofriction of ionic liquid lubricant mixtures has been investigated by neutron reflectivity and atomic force microscopy.
The distinct O2 quenching mechanism between fluorescence and phosphorescence for dyes adsorbed on silica gel
Authors: Cheng Yu-Hsuan , Belyaev Andrey , Ho Mei-Lin , Koshevoy Igor O. , Chou Pi-Tai
Published: November 2020

In the solid phase, the lack of a solvent cage effect leads to the unstable CT states, rendering the decreased and thus a larger distinction between and , which therefore results in the efficient O2 quenching of fluorescence.
Basis set dependence of SO stretching frequencies and its consequences for IR and VCD spectra predictions
Authors: Scholten Kevin , Engelage Elric , Merten Christian
Published: November 2020

Using chiral tosylates as model systems we evaluate the effect of diffuse and polarization functions on the quality of predicted VCD and IR spectra. Polarization functions on sulfur are shown to be important to reliable determine ACs using VCD.
The role of atomic carbon in directing electrochemical CO(2) reduction to multicarbon products
Authors: Peng Hongjie , Tang Michael T. , Liu Xinyan , Schlexer Lamoureux Philomena , Bajdich Michal , Abild-Pedersen Frank
Published: November 2020

Atomic carbon plays a role in steering selectivity in electrochemical carbon mono-/dioxide reduction. Appropriate binding strengths of CO and C, combined with four-fold sites, constitute fundamental features toward selective multicarbon production.
Foldable potassium-ion batteries enabled by free-standing and flexible SnS2@C nanofibers
Authors: Li Deping , Dai Linna , Ren Xiaohua , Ji Fengjun , Sun Qing , Zhang Yamin , Ci Lijie
Published: November 2020

Foldable potassium-ion batteries are achieved through flexible and free-standing SnS2@C nanofibers.
Clean & environmentally friendly regeneration of Fe-surface cleaning pickling solutions
Authors: Liu Qun , Pan Dan , Ding Tingting , Ye Mengchao , He Fengjiao
Published: November 2020

The spent pickling solution, which comes from the pickling process of iron and steel, is indispensable in the manufacturing industry.
A microfluidic cathodic photoelectrochemical biosensor chip for the targeted detection of cytokeratin 19 fragments 21-1
Authors: Feng Jinhui , Wu Tingting , Cheng Qian , Ma Hongmin , Ren Xiang , Wang Xueying , Lee Jin Yong , Wei Qin , Ju Huangxian
Published: November 2020

A microfluidic cathodic photoelectrochemical biosensor chip for the targeted detection of CYFRA 21-1 is demonstrated.
Targeted metabolomics reveals dynamic portrayal of amino acids and derivatives in triple-negative breast cancer cells and culture media
Authors: Kou Fang , Zhu Bangjie , Zhou Wenbin , Lv Chunming , Cheng Yu , Wei Hai
Published: November 2020

Targeted metabolomics reveals dynamic portrayal of amino acids and derivatives in triple-negative breast cancer cells and culture media.
Palladium-catalyzed sequential acylation/annulation of indoles with acyl chlorides using primary amine as the directing group
Authors: Jiang Guangbin , Yang Guang , Liu Xinqiang , Wang Shoucai , Ji Fanghua
Published: November 2020

An efficient, palladium(ii)-catalyzed, C(sp2)–H acylation/annulation of indoles with acyl chlorides for the synthesis of substituted indolo[1,2-a]quinazolines is reported.
Monolithic integration of InP on Si by molten alloy driven selective area epitaxial growth
Authors: Viazmitinov Dmitrii V. , Berdnikov Yury , Kadkhodazadeh Shima , Dragunova Anna , Sibirev Nickolay , Kryzhanovskaya Natalia , Radko Ilya , Huck Alexander , Yvind Kresten , Semenova Elizaveta
Published: November 2020

We report a new approach for monolithic integration of III–V materials into silicon, based on selective area growth and driven by a molten alloy in metal–organic vapor phase epitaxy.
Boosting potassium-storage performance via the functional design of a heterostructured Bi2S3@RGO composite
Authors: Liu Yuhan , Li Malin , Zheng Yingying , Lin Hezhe , Wang Ziyang , Xin Wen , Wang Chunzhong , Du Fei
Published: November 2020

The potassium storage performance is boosted by virtue of the fabrication of a heterostructure Bi2S3@RGO composite via the visible-light-assisted reaction.
Te–S covalent bond induces 1T&2H MoS2 with improved potassium-ion storage performance
Authors: Kang Wei , Xie Ruicong , Wang Yuchen , An Cuihua , Li Chao
Published: November 2020

Novel Te-MoS2 materials have been synthesized, in which Te occupies the position of an Mo atom to form Te–S bonds and generated the fractional phase transformation from 2H to 1T.
Two-photon uncaging of bioactive thiols in live cells at wavelengths above 800 nm
Authors: Hammers Matthew D. , Hodny Michael H. , Bader Taysir K. , Mahmoodi M. Mohsen , Fang Sifei , Fenton Alexander D. , Nurie Kadiro , Trial Hallie O. , Xu Feng , Healy Andrew T. , Ball Zachary T. , Blank David A. , Distefano Mark D.
Published: November 2020

Biological thiols caged with cDMA-NDBF and NDBF photoactivatable protecting groups can be selectively photoactivated using either 850–900 nm TP irradiation or UV irradiation, respectively.
Construction of an IMiD-based azide library as a kit for PROTAC research
Authors: Liu Haixia , Sun Renhong , Ren Chaowei , Qiu Xing , Yang Xiaobao , Jiang Biao
Published: November 2020

As a promising protein degradation strategy, PROTAC technology is increasingly becoming a new star in cancer treatment.
Generation and trapping of electron-deficient 1,2-cyclohexadienes. Unexpected hetero-Diels–Alder reactivity
Authors: Wang Baolei , Constantin Marius-Georgian , Singh Simarpreet , Zhou Yuqiao , Davis Rebecca L. , West F. G.
Published: November 2020

Keto-substituted 1,2-cyclohexadienes undergo a novel dimerization process and can be trapped with various furan-based 1,3-dienes or enamine dienophiles.
Batch and fixed-bed adsorption behavior of porous boehmite with high percentage of exposed (020) facets and surface area towards Congo red
Authors: Li Zijia , He Li , Tian Weiliang , Huang Renyao , Wang Xingpeng , Li Dianqing , Tang Pinggui , Feng Yongjun
Published: November 2020

Boehmite adsorbents with high percentage of exposed (020) facets and large specific surface area were prepared by a separate nucleation and aging steps route with excellent performance towards Congo red in batch and fixed-bed adsorption columns.
High magnetization FeCo nanoparticles for magnetorheological fluids with enhanced response
Authors: Vadillo Virginia , Gómez Ainara , Berasategi Joanes , Gutiérrez Jon , Insausti Maite , Gil de Muro Izaskun , Garitaonandia Joseba S. , Arbe Arantxa , Iturrospe Amaia , Bou-Ali M. Mounir , Barandiarán Jose Manuel
Published: November 2020

A magnetorheological fluid with good properties (yield stress and reversibility), containing high magnetization FeCo nanoparticles as magnetic fillers is presented.
Modified organophosphorus fire retardant with low toxicity/high flame retardancy using the pharmacophore model associated with Mamdani fuzzy inference approach
Authors: Yang Jiawen , Hou Yilin , Li Qing , Li Yu
Published: November 2020

The bi-directional selective low toxicity/high flame retardancy organophosphorus fire retardants (OPFRs) derivatives were designed by a comprehensive effect 3D quantitative structure-activity relationship (QSAR) pharmacophore model, and the toxicity and flame retardancy mechanism of OPFR derivatives were explored. The 3D-QSAR comprehensive pharmacophore model was constructed using the toxicity/flame retardancy comprehensive evaluation values of OPFRs for molecular modifications, which were obtained by the Mamdani fuzzy inference approach. The environment-friendly OPFR derivatives (CDPP-F, CDPP-NO2, TPHP-F, TDCIPP-CH2CH3, and TDCIPP-Br) with high flame retardancy showed significantly reduced multi-toxicity effects (biotoxicity, reproductive toxicity, and neurotoxicity) in the comprehensive model. The spatial overlapping volumes of the toxicity/flame retardancy comprehensive effect model with the toxic effect and with flame retardant effect were 1 : 1. The trend (1 : 1) was similar to the degree of improvement of toxicity and flame retardancy of the OPFR derivatives. The toxicity and flame retardancy were decreased by more than 50%. This indicated that the spatial overlapping volumes in the comprehensive model with the toxic and flame retardant mono-models have significant effects. Based on the 2D-QSAR model, molecular docking, and density functional theory, it was found that, in molecular modification, the introduction of electronegative groups to improve the electronic parameters (q+) can reduce the toxicity of OPFRs. An increase in the bond length and bond angle of the molecular side chain increased the steric parameter (MR) that improved the molecular flame retardancy of OPFRs.
Structure of the FERM domain of a neural scaffold protein FRMPD4 implicated in X-linked intellectual disability
Authors: Wang Mengli , Lin Lin , Shi Yingdong , He Liping , Wang Chao , Zhu Jinwei
Published: November 2020

Scaffold proteins play crucial roles in orchestrating synaptic signaling and plasticity in the excitatory synapses by providing a structural link between glutamatergic receptors, signaling molecules, and neuronal cytoskeletons. FRMPD4 is a neural scaffold protein that binds to metabotropic glutamate receptors via its FERM domain. Here, we determine the crystal structure of the FERM domain of FRMPD4 at 2.49 Å resolution. The structure reveals that the canonical target binding groove of FRMPD4 FERM is occupied by a conserved fragment C-terminal to the FERM domain, suggesting that the FRMPD4–mGluR interaction may adopt a distinct binding mode. In addition, FRMPD4 FERM does not contain a typical phosphoinositide binding site at the F1/F3 cleft found in ERM family FERM domains, but it possesses a conserved basic residue cluster on the F2 lobe which could bind to lipid effectively. Finally, analysis of mutations that are associated with X-linked intellectual disability suggests that they may compromise the biological function of FRMPD4 by destabilizing the FERM structure.
Renin–angiotensin system overactivation in perivascular adipose tissue contributes to vascular dysfunction in heart failure
Authors: Fontes Milene Tavares , Paula Suliana Mesquita , Lino Caroline Antunes , Senger Nathalia , Couto Gisele Kruger , Barreto-Chaves Maria Luiza de Morais , Mill José Geraldo , Rossoni Luciana Venturini
Published: November 2020

Perivascular adipose tissue (PVAT) dysfunction is associated with vascular damage in cardiometabolic diseases. Although heart failure (HF)-induced endothelial dysfunction is associated with renin–angiotensin system (RAS) activation, no data have correlated this syndrome with PVAT dysfunction. Thus, the aim of the present study was to investigate whether the hyperactivation of the RAS in PVAT participates in the vascular dysfunction observed in rats with HF after myocardial infarction surgery. Wire myograph studies were carried out in thoracic aorta rings in the presence and absence of PVAT. An anticontractile effect of PVAT was observed in the rings of the control rats in the presence (33%) or absence (11%) of endothelium. Moreover, this response was substantially reduced in animals with HF (5%), and acute type 1 angiotensin II receptor (AT1R) and type 2 angiotensin II receptor (AT2R) blockade restored the anticontractile effect of PVAT. In addition, the angiotensin-converting enzyme 1 (ACE1) activity (26%) and angiotensin II levels (51%), as well as the AT1R and AT2R gene expression, were enhanced in the PVAT of rats with HF. Associated with these alterations, HF-induced lower nitric oxide bioavailability, oxidative stress and whitening of the PVAT, which suggests changes in the secretory function of this tissue. The ACE1/angiotensin II/AT1R and AT2R axes are involved in thoracic aorta PVAT dysfunction in rats with HF. These results suggest PVAT as a target in the pathophysiology of vascular dysfunction in HF and provide new perspectives for the treatment of this syndrome.
Location and energetics of the ultra-fast outflow in PG 1448+273
Authors: Laurenti M. , Luminari A. , Tombesi F. , Vagnetti F. , Middei R. , Piconcelli E.
Published: November 2020

Context. Ultra-fast outflows (UFOs) are the most powerful disk-driven winds in active galactic nuclei (AGNs). Theoretical and observational evidence shows that UFOs play a key role in the AGN feedback mechanism. The mechanical power of the strongest UFOs may be enough to propagate the feedback to the host galaxies and ultimately shape the AGN-galaxy coevolution. It is therefore of paramount importance to fully characterize UFOs, their location, and energetics.

Aims. We study two XMM-Newton archival observations of the narrow-line Seyfert 1 galaxy PG 1448+273. We concentrate on the latest observation, whose spectrum is characterized by a strong absorption feature in the Fe K band. This feature represents the spectral imprint of a UFO, as confirmed by other independent analyses. We study this feature in detail with a novel modeling tool.

Methods. In order to constrain the physical properties of the UFO, we implemented the novel model called wind in the ionized nuclear environment (WINE) to fit the photoionized emission and absorption lines from a disk wind in X-ray spectra. WINE is a photoionization model that allows us to self-consistently calculate absorption and emission profiles. It also takes special relativistic effects into account.

Results. Our detection of the UFO in PG 1448+273 is very robust. The outflowing material is highly ionized, logξ = 5.53−0.05+0.04 erg s−1 cm, has a high column density, NH = 4.5−1.1+0.8 × 1023 cm−2, is ejected with a maximum velocity v0 = 0.24−0.06+0.08 c (90% confidence level errors), and attains an average velocity vavg = 0.152 c. WINE succeeds remarkably well to constrain a launching radius of r0 = 77−19+31 rS from the black hole. We also derive a lower limit on both the opening angle of the wind (θ >  72°) and the covering factor (Cf >  0.69). We find a mass outflow rate Ṁout = 0.65−0.33+0.44 M⊙ yr−1 = 2.0−1.0+1.3 Ṁacc and a high instantaneous outflow kinetic power Ėout = 4.4−3.6+4.4 × 1044 erg s−1 = 24% Lbol = 18% LEdd (1σ errors). We find that a major error contribution on the energetics is due to r0, stressing the importance of an accurate determination through proper spectral modeling, as done with WINE. Finally, using 20 Swift (UVOT and XRT) observations together with the simultaneous Optical Monitor data from XMM-Newton, we also find that αox varied strongly, with a maximum excursion of Δαox = −0.7, after the UFO was detected, leading to a remarkable X-ray weakness. This may indicate a starving of the inner accretion disk due to the removal of matter through the wind, and it may have repercussions for the larger population of observed X-ray weak quasars.
Re-analysis of the 267 GHz ALMA observations of Venus
Authors: Snellen I. A. G. , Guzman-Ramirez L. , Hogerheijde M. R. , Hygate A. P. S. , van der Tak F. F. S.
Published: November 2020

Context. ALMA observations of Venus at 267 GHz that show the apparent presence of phosphine (PH3) in its atmosphere have been presented in the literature. Phosphine currently has no evident production routes on the planet’s surface or in its atmosphere.

Aims. The aim of this work is to assess the statistical reliability of the line detection via independent re-analysis of the ALMA data.

Methods. The ALMA data were reduced the same way as in the published study, following the provided scripts. First, the spectral analysis presented in the study was reproduced and assessed. Subsequently, the spectrum, including its dependence on selected ALMA baselines, was statistically evaluated.

Results. We find that the 12th-order polynomial fit to the spectral passband utilised in the published study leads to spurious results. Following their recipe, five other > 10σ lines can be produced in absorption or emission within 60 km s−1 from the PH3 1−0 transition frequency by suppressing the surrounding noise. Our independent analysis shows a feature near the PH3 frequency at a ∼2σ level, below the common threshold for statistical significance. Since the spectral data have a non-Gaussian distribution, we consider a feature at such level as statistically unreliable, which cannot be linked to a false positive probability.

Conclusions. We find that the published 267 GHz ALMA data provide no statistical evidence for phosphine in the atmosphere of Venus.
Agronomic performance of ‘Sauvignon Blanc’ variety trained in Y-trellis and vertical shoot position trellis in a high-altitude region of southern Brazil
Authors: Marcon José Luiz , Wurz Douglas André , Brighenti Alberto Fontanella , Allebrandt Ricardo , de Bem Betina Pereira , Rufato Leo
Published: November 2020

The objective of the present work was to compare the effect of the training systems Y-trellis (Y) and Vertical Shoot Position trellis (VSP) on the production efficiency and chemical characteristics of grapes and wine from ‘Sauvignon Blanc’ cultivated in high altitude regions of Santa Catarina State, Brazil. The study was carried out in 2013, 2014 and 2015 harvests in a commercial vineyard located in the municipality of São Joaquim - SC (28º 17 ’38 ”S and 49º 55’54” O, altitude 1350 m). The obtained data were subjected to analysis of variance (ANOVA) with F Test (p ≤ 0.05). The relationship between the vegetative growth and the yield was influenced by the training system. For the ‘Sauvignon Blanc’ cultivar, the yield was 93% higher in the Y-trellis training system, resulting in better vegetative-productive balance. The technological and phenolic maturation of the grapes were similar in both training systems. The results of this study show that the Y-trellis training system is an alternative to use in Santa Catarina altitude regions because it provides an increased productivity on the ‘Sauvignon Blanc’ variety without compromising the composition of grapes, when comparing to the VSP training system.
Modern Solutions to Modeling and Optimization of the Steady State of Multi-Energy Systems
Authors: Bykov Dmitry , Efimov Dmitry
Published: November 2020

A complex solution of problem of creating mathematical models of multi-energy systems is possible using a unified approach. An approach that will ensure consistent construction of mathematical models and unification of computational algorithms. The paper presents the elements of the concept of energy circuits as a basis for unified modeling of systems of different physical nature. The existing and developed approaches to solving the problems of calculating the flow distribution in multi-energy systems are presented, based on the analysis of publications on this subject. The general structure of the mathematical model of the flow distribution in a multi-energy system and the set of optimization problems for steady-state operating conditions are described. A possible formulation of the optimization problem for the short-term operation of a multi-energy system is presented.
A Law and Economics Aspects of the Implementation of Smart Grid in the Russian Federation, Problems and Perspectives of their use
Authors: Danil Strenin , Daria Maydibor
Published: November 2020

In the course of this work, the authors considered the features and prospects of introducing smart energy systems in the Russian Federation, highlighted the legal problems that arise during the implementation of technologies, suggested possible solutions to them and made recommendations for the effective implementation of this activity.
Technological forecasting related to the energy sector: a scientometric overview
Authors: Mikheev Alexey V.
Published: November 2020

Scientometric review of trends and key points of technological forecasting related to the energy sector is carried out in this study. Using co-keyword, co-citation techniques to analyze a set of research and review articles indexed in the Scopus database, clustered networks were built to understand content relationships and research topic evolution within the 2000-2019 period. This study provides an overview of future-oriented research efforts and trends in the energy technology knowledge domain.
Matrix structure of unified mathematical model of electric AC machines at control
Authors: Mustafayev Rauf , Yusifbayli Nurali , Hasanova Laman
Published: November 2020

The matrix structure of the equations of a generalized electric alternating current machine is proposed, which, based on the Parke equations, is written in the coordinate axes of the machines rotating with the rotor speed. In the matrix structure, the column matrices of the derivatives of the stator, excitation and rotor windings are equal to the product of diagonal matrices consisting of the machine parameters and the column matrices of the flux links themselves and the sum of the matrix columns of the control parameters which are the matrix columns of the stator voltage, excitation voltage, and rotor voltage. It is shown that the matrix structure of a generalized controlled AC machine is transformed into mathematical models of almost all encountered AC electric machines, namely, into a synchronous machine with two excitation windings - a longitudinal and a transverse one; in a synchronous machine with a longitudinal field winding (classic); in an asynchronous machine with a squirrel-cage rotor; into an asynchronous machine with a phase rotor. It has been shown that the matrix structure includes the controls of these machines both from the stator and from the rotor. On the stator side for synchronous machines, it is a frequency control that regulates both the amplitude and frequency of the applied voltage, and on the rotor side, a constant voltage control is supplied to the longitudinal and transverse windings. For asynchronous machines, the stator and rotor are frequency-controlled. The following are examples of frequency control of an asynchronous machine both from the stator and from the rotor.
Technologies for mathematical and computer modeling to automate the process of operational states development for heat supply systems
Authors: Shalaginova Zoya I. , Tokarev Vyacheslav V. , Grebneva Oksana A. , Lutsenko Aleksandr V.
Published: November 2020

This article proposes the new technology for development of operational states for HSS of arbitrary structure and dimension. Technology is based on multilevel modeling and a new method for adjustment calculation of thermal hydraulic states. It is implemented in the information and computer complex «ANGARA-HN». Technology includes checking the permissibility of states, calculating the throttling devices on the network and inputs of consumers’ buildings. It allows calculating large systems with intermediate stages of regulation, developing adjustment measures to improve the quality of heat supply and consumer provision, reducing circulation flow rates and pressure in networks. The development of modeling methods is carried out in the following directions: taking into account the new composition of equipment, including mixing pumping stations; development of nontraditional methods of calculation, such as object-oriented modeling; development of tasks of hierarchical optimization and identification of state parameters, as task of rising for model adequacy; development of task for finding of sectioning variants for multi-circuit heat network with several sources. The application of methodological and software developments makes it possible to obtain both an economic and a social effect by identifying and realizing of the energy saving potential, improving the quality and reliability.
Using intelligent technologies for knowledge formation in research on the impact of power industry on ecology and quality of life
Authors: Vorozhtsova Tatyana , Pesterev Dmitry , An Gleb
Published: November 2020

The article discusses the possibilities of using intelligent technologies, namely, ontological and cognitive modeling to represent knowledge in studies of the impact of energy facilities on the environment and the quality of life of the population. The relevance of this work is due to the need to improve research methods. An intelligent information system and an ontological space of knowledge are being developed, integrating tools and an information base to carry out research. It is proposed to use ontologies to identify and organize the basic concepts of different subject areas related to joint research, establish relationships between them, as well as for the structural representation of knowledge. The cognitive modeling methodology is designed to analyze and model situations and make coordinated decisions in the energy industry, taking into account its impact on the environment and quality of life. Cognitive modeling is used to identify causal relationships between concepts, visualize them, describe possible situations and support to decision-making.