bluuebunny/crossref_metadata_2025 huggingface dataset:
The evolutionary trajectories of P. aeruginosa in biofilm and planktonic growth modes exposed to ciprofloxacin: beyond selection of antibiotic resistance
Authors: Ahmed Marwa N. , Abdelsamad Ahmed , Wassermann Tina , Porse Andreas , Becker Janna , Sommer Morten O. A. , Høiby Niels , Ciofu Oana
Published: July 2020

Ciprofloxacin (CIP) is used to treat Pseudomonas aeruginosa biofilm infections. We showed that the pathways of CIP-resistance development during exposure of biofilms and planktonic P. aeruginosa populations to subinhibitory levels of CIP depend on the mode of growth. In the present study, we analyzed CIP-resistant isolates obtained from previous evolution experiments, and we report a variety of evolved phenotypic and genotypic changes that occurred in parallel with the evolution of CIP-resistance. Cross-resistance to beta-lactam antibiotics was associated with mutations in genes involved in cell-wall recycling (ftsZ, murG); and could also be explained by mutations in the TCA cycle (sdhA) genes and in genes involved in arginine catabolism. We found that CIP-exposed isolates that lacked mutations in quorum-sensing genes and acquired mutations in type IV pili genes maintained swarming motility and lost twitching motility, respectively. Evolved CIP-resistant isolates showed high fitness cost in planktonic competition experiments, yet persisted in the biofilm under control conditions, compared with ancestor isolates and had an advantage when exposed to CIP. Their persistence in biofilm competition experiments in spite of their fitness cost in planktonic growth could be explained by their prolonged lag-phase. Interestingly, the set of mutated genes that we identified in these in vitro-evolved CIP-resistant colonies, overlap with a large number of patho-adaptive genes previously reported in P. aeruginosa isolates from cystic fibrosis (CF) patients. This suggests that the antibiotic stress is contributing to the bacterial evolution in vivo, and that adaptive laboratory evolution can be used to predict the in vivo evolutionary trajectories.
European maize genomes highlight intraspecies variation in repeat and gene content
Authors: Haberer Georg , Kamal Nadia , Bauer Eva , Gundlach Heidrun , Fischer Iris , Seidel Michael A. , Spannagl Manuel , Marcon Caroline , Ruban Alevtina , Urbany Claude , Nemri Adnane , Hochholdinger Frank , Ouzunova Milena , Houben Andreas , Schön Chris-Carolin , Mayer Klaus F. X.
Published: July 2020

The diversity of maize (Zea mays) is the backbone of modern heterotic patterns and hybrid breeding. Historically, US farmers exploited this variability to establish today’s highly productive Corn Belt inbred lines from blends of dent and flint germplasm pools. Here, we report de novo genome sequences of four European flint lines assembled to pseudomolecules with scaffold N50 ranging from 6.1 to 10.4 Mb. Comparative analyses with two US Corn Belt lines explains the pronounced differences between both germplasms. While overall syntenic order and consolidated gene annotations reveal only moderate pangenomic differences, whole-genome alignments delineating the core and dispensable genome, and the analysis of heterochromatic knobs and orthologous long terminal repeat retrotransposons unveil the dynamics of the maize genome. The high-quality genome sequences of the flint pool complement the maize pangenome and provide an important tool to study maize improvement at a genome scale and to enhance modern hybrid breeding.
Cultivar-specific transcriptome and pan-transcriptome reconstruction of tetraploid potato
Authors: Petek Marko , Zagorščak Maja , Ramšak Živa , Sanders Sheri , Tomaž Špela , Tseng Elizabeth , Zouine Mohamed , Coll Anna , Gruden Kristina
Published: July 2020

Although the reference genome of Solanum tuberosum Group Phureja double-monoploid (DM) clone is available, knowledge on the genetic diversity of the highly heterozygous tetraploid Group Tuberosum, representing most cultivated varieties, remains largely unexplored. This lack of knowledge hinders further progress in potato research. In conducted investigation, we first merged and manually curated the two existing partially-overlapping DM genome-based gene models, creating a union of genes in Phureja scaffold. Next, we compiled available and newly generated RNA-Seq datasets (cca. 1.5 billion reads) for three tetraploid potato genotypes (cultivar Désirée, cultivar Rywal, and breeding clone PW363) with diverse breeding pedigrees. Short-read transcriptomes were assembled using several de novo assemblers under different settings to test for optimal outcome. For cultivar Rywal, PacBio Iso-Seq full-length transcriptome sequencing was also performed. EvidentialGene redundancy-reducing pipeline complemented with in-house developed scripts was employed to produce accurate and complete cultivar-specific transcriptomes, as well as to attain the pan-transcriptome. The generated transcriptomes and pan-transcriptome represent a valuable resource for potato gene variability exploration, high-throughput omics analyses, and breeding programmes.
Gait asymmetry, and bilateral coordination of gait during a six-minute walk test in persons with multiple sclerosis
Authors: Plotnik Meir , Wagner Joanne M. , Adusumilli Gautam , Gottlieb Amihai , Naismith Robert T.
Published: July 2020

Gait impairments in persons with multiple sclerosis (pwMS) leading to decreased ambulation and reduced walking endurance remain poorly understood. Our objective was to assess gait asymmetry (GA) and bilateral coordination of gait (BCG), among pwMS during the six-minute walk test (6MWT), and determine their association with disease severity. We recruited 92 pwMS (age: 46.6 ± 7.9; 83% females) with a range of clinical disability, who completed the 6MWT wearing gait analysis system. GA was assessed by comparing left and right swing times, and BCG was assessed by the phase coordination index (PCI). Several functional and subjective gait assessments were performed. Results show that gait is more asymmetric and less coordinated as the disease progresses (p < 0.0001). Participants with mild MS showed significantly better BCG as reflected by lower PCI values in comparison to the other two MS severity groups (severe: p = 0.001, moderate: p = 0.02). GA and PCI also deteriorated significantly each minute during the 6MWT (p < 0.0001). GA and PCI (i.e., BCG) show weaker associations with clinical MS status than associations observed between functional and subjective gait assessments and MS status. Similar to other neurological cohorts, GA and PCI may be important parameters to assess and target in interventions among pwMS.
Ollivier Ricci curvature of directed hypergraphs
Authors: Eidi Marzieh , Jost Jürgen
Published: July 2020

Many empirical networks incorporate higher order relations between elements and therefore are naturally modelled as, possibly directed and/or weighted, hypergraphs, rather than merely as graphs. In order to develop a systematic tool for the statistical analysis of such hypergraph, we propose a general definition of Ricci curvature on directed hypergraphs and explore the consequences of that definition. The definition generalizes Ollivier’s definition for graphs. It involves a carefully designed optimal transport problem between sets of vertices. While the definition looks somewhat complex, in the end we shall be able to express our curvature in a very simple formula, $$\kappa =\mu _0-\mu _2-2\mu _3$$κ=μ0-μ2-2μ3. This formula simply counts the fraction of vertices that have to be moved by distances 0, 2 or 3 in an optimal transport plan. We can then characterize various classes of hypergraphs by their curvature.
Near field excited state imaging via stimulated electron energy gain spectroscopy of localized surface plasmon resonances in plasmonic nanorod antennas
Authors: Collette Robyn , Garfinkel David A. , Hu Zhongwei , Masiello David J. , Rack Philip D.
Published: July 2020

Continuous wave (cw) photon stimulated electron energy loss and gain spectroscopy (sEELS and sEEGS) is used to image the near field of optically stimulated localized surface plasmon resonance (LSPR) modes in nanorod antennas. An optical delivery system equipped with a nanomanipulator and a fiber-coupled laser diode is used to simultaneously irradiate plasmonic nanostructures in a (scanning) transmission electron microscope. The nanorod length is varied such that the m = 1, 2, and 3 LSPR modes are resonant with the laser energy and the optically stimulated near field spectra and images of these modes are measured. Various nanorod orientations are also investigated to explore retardation effects. Optical and electron beam simulations are used to rationalize the observed patterns. As expected, the odd modes are optically bright and result in observed sEEG responses. The m = 2 dark mode does not produce a sEEG response, however, when tilted such that retardation effects are operative, the sEEG signal emerges. Thus, we demonstrate that cw sEEGS is an effective tool in imaging the near field of the full set of nanorod plasmon modes of either parity.
Impact of an active lifestyle on heart rate variability and oxidative stress markers in offspring of hypertensives
Authors: Santa-Rosa F. A. , Shimojo G. L. , Dias D. S. , Viana A. , Lanza F. C. , Irigoyen M. C. , De Angelis K.
Published: July 2020

Familial history of hypertension is associated with autonomic dysfunction and increase in blood pressure (BP). However, an active lifestyle has been found to improve a number of health outcomes and reduce all-cause mortality. The aim of the present study was to investigate the effects of an active lifestyle on hemodynamics, heart rate variability (HRV) and oxidative stress markers in offspring of hypertensive parents. One hundred twenty-seven subjects were assigned into four groups: sedentary offspring of normotensives (S-ON) or hypertensives (S-OH); and physically active offspring of normotensives (A-ON) or hypertensives (A-OH). Diastolic BP and heart rate were reduced in the physically active groups when compared to S-OH group. A-ON and A-OH groups presented increased values of RR total variance when compared to the sedentary ones (A-ON: 4,912 ± 538 vs. S-ON: 2,354 ± 159; A-OH: 3,112 ± 236 vs. S-OH: 2,232 ± 241 ms2). Cardiac sympato-vagal balance (LF/HF), systemic hydrogen peroxide and superoxide anion were markedly increased in S-OH group when compared to all other studied groups. Additionally, important correlations were observed between LF/HF with diastolic BP (r = 0.30) and hydrogen peroxide (r = 0.41). Thus, our findings seem to confirm an early autonomic dysfunction in offspring of hypertensive parents, which was associated with a systemic increase in reactive oxygen species and blood pressure. However, our most important finding lies in the attenuation of such disorders in offspring of physically active hypertensives, thus emphasizing the importance of a physically active lifestyle in the prevention of early disorders that may be associated with onset of hypertension.
Color and molecular structure alterations of brazilein extracted from Caesalpinia sappan L. under different pH and heating conditions
Authors: Ngamwonglumlert Luxsika , Devahastin Sakamon , Chiewchan Naphaporn , Raghavan G. S. Vijaya
Published: July 2020

Brazilein extract from sappan wood (Caesalpinia sappan L.) has potential for use as natural food colorant since it has no unique flavor and taste. Although brazilein has long been applied in several traditional foods and beverages, information on its stability, which is of importance for practical application, is still limited. In this work, brazilein was isolated from sappan wood; its purity was confirmed by nuclear magnetic resonance spectroscopy. Relations between molecular structures and color as well as thermal stabilities of brazilein in aqueous solutions at pH 3, 7 and 9 were for the first time investigated. At the lowest pH, zero net-charge structure of brazilein, which exhibited yellow color, was predominantly found. The deprotonated and fully deprotonated structures of brazilein, which exhibited orange and red colors, respectively, were found when pH of the aqueous solutions increased. The forms of brazilein existing at the higher pH suffered extensive degradation upon heating, while the form existing at the lowest pH possessed higher stability. Heat-induced deprotonation and degradation were confirmed by UV–visible and Fourier-transform infrared spectra as well as losses of brazilein content.
One Health promotion and the politics of dog management in remote, northern Australian communities
Authors: Brookes Victoria J. , Ward Michael P. , Rock Melanie , Degeling Chris
Published: July 2020

Community perspectives are rarely sought or integrated into dog management policy and practice. Dog management in remote communities in Australia has focused on reducing the number of dogs, which is often implemented by visiting veterinarians, despite widely-held opinions that fly-in-fly-out services provide only temporary solutions. We conducted participatory research in a group of remote communities in northern Australia to explore how dog-related problems arise and are managed, and explain their impacts from a One Health perspective. Over the course of a year, 53 residents from a range of backgrounds contributed through in-depth interviews with key community service providers, and informal semi-structured discussions with community residents. Free-roaming dogs have broader impacts on canine and human health than previously documented. Dog-keeping norms that enable free-roaming can enhance human and dog wellbeing and intra-family connectivity. This can also cause disengagement and conflict with other residents, leading to resentment and occasionally violence towards dogs. Dog-related problems are underpinned by constraints associated with remote-living, governance and differing sociocultural norms. Focusing on dog population reduction detracts from the welfare benefits and sociocultural value of free-roaming dogs and undermines community-determined management that can overcome constraints to support local values and co-promote canine and human wellbeing.
Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations
Authors: Herrera-Nieto Pablo , Pérez Adrià , De Fabritiis Gianni
Published: July 2020

The exploration of intrinsically disordered proteins in isolation is a crucial step to understand their complex dynamical behavior. In particular, the emergence of partially ordered states has not been explored in depth. The experimental characterization of such partially ordered states remains elusive due to their transient nature. Molecular dynamics mitigates this limitation thanks to its capability to explore biologically relevant timescales while retaining atomistic resolution. Here, millisecond unbiased molecular dynamics simulations were performed in the exemplar N-terminal region of p53. In combination with state-of-the-art Markov state models, simulations revealed the existence of several partially ordered states accounting for $$\sim $$
∼
40% of the equilibrium population. Some of the most relevant states feature helical conformations similar to the bound structure of p53 to Mdm2, as well as novel $$\beta $$
β
-sheet elements. This highlights the potential complexity underlying the energy surface of intrinsically disordered proteins.
Real-time and ultrahigh accuracy image synthesis algorithm for full field of view imaging system
Authors: Liu Shu-Bin , Wang Jin-Hui , Yuan Rong-Ying , Zhao Wu-Xiang , Li Lei , Wang Qiong-Hua
Published: July 2020

In this paper, we propose a real time, ultrahigh accuracy and full-field-of-view (RUF) algorithm for full field of view (FOV) imaging system. The proposed algorithm combines rough matching and precise matching method to stitch multiple images with the whole FOV in short time and high imaging quality. In order to verify real-time imaging effect of RUF algorithm, we also fabricate a multi-camera imaging system which includes 19 independent cameras. And the experiment result practically illustrates that full-FOV system can achieve good performances under a near-limiting FOV of 360° × 240° with low distortion, meanwhile, optical resolution reaches up to 95 megapixels. 100% registration-accuracy RUF algorithm for imaging in one second can be widely applied to any optical imaging engineering field with large FOV, such as remote sensing imaging, microscopy imaging, monitoring system engineering fields and so on.
Polymorphism at rs9264942 is associated with HLA-C expression and inflammatory bowel disease in the Japanese
Authors: Suzuki Hiroshi , Joshita Satoru , Hirayama Atsuhiro , Shinji Akihiro , Mukawa Kenji , Sako Minako , Yoshimura Naoki , Suga Tomoaki , Umemura Takeji , Ashihara Norihiro , Yamazaki Tomoo , Ota Masao
Published: July 2020

An expression quantitative trait locus (eQTL) single-nucleotide polymorphism (SNP) at rs9264942 was earlier associated with human leukocyte antigen (HLA)-C expression in Europeans. HLA-C has also been related to inflammatory bowel disease (IBD) risk in the Japanese. This study examined whether an eQTL SNP at rs9264942 could regulate HLA-C expression and whether four SNP haplotypes, including the eQTL SNP at rs9264942 and three SNPs at rs2270191, rs3132550, and rs6915986 of IBD risk carried in the HLA-C*12:02~B*52:01~DRB1*15:02 allele, were associated with IBD in the Japanese. HLA-C expression on CD3e+CD8a+lymphocytes was significantly higher for the CC or CT genotype than for the TT genotype of rs9264942. The TACC haplotype of the four SNPs was associated with a strong susceptibility to ulcerative colitis (UC) but protection against Crohn’s disease (CD) as well as with disease clinical outcome. While UC protectivity was significant but CD susceptibility was not for the CGTT haplotype, the significance of UC protectivity disappeared but CD susceptibility reached significance for the CGCT haplotype. In conclusion, our findings support that the eQTL SNP at rs9264942 regulates HLA-C expression in the Japanese and suggest that the four SNPs, which are in strong linkage disequilibrium, may be surrogate marker candidates of a particular HLA haplotype, HLA-C*12:02~B*52:01~DRB1*15:02, related to IBD susceptibility and disease outcome.
Metalo components exhibiting significant anticancer and antibacterial properties: a novel sandwich-type like polymeric structure
Authors: Karadağ Ahmet , Korkmaz Nesrin , Aydın Ali , Akbaş Hüseyin , Tekin Şaban , Yerli Yusuf , Şen Fatih
Published: July 2020

Four new dicyanoargentate(I)-based complexes 1–4 were synthesized from certain metal ions with a tetradentate ligand [N, N-bis (2-hydroxyethyl) -ethylenediamine; N-bishydeten] and determined by diverse procedures (elemental, thermal, FT-IR, ESI–MS for 1–3 and, magnetic susceptibility and EPR for 1, and 2) including crystal analysis of 4. The crystal method revealed that complex 4 has a sandwich-type like polymeric chemical structure with layers formed by [Cd(N-bishydeten)2]2+ cations and [Ag(CN)2]− anions. The complexes were further characterized by fluorescence and UV spectroscopy to determine their physicochemical features. The complexes displayed a DNA binding activity within the same range as found for cisplatin, in addition to their strong stability in the presence of the physiological buffer system. The complexes were also investigated for pharmacological properties like interaction with DNA/Bovine serum albumin, anticancer and antibacterial activities. Physicochemical studies of DNA with the complexes suggested that the interaction mode between them are possibly both intercalative and groove binding types. These spectroscopic measurements also show that there may be a binding tendency between BSA and the complexes via hydrogen or Van der Waals bonds. The viability tests demonstrated that all the complexes exhibited antibacterial (1–4) and anticancer effects (2–4) toward ten diverse bacterial strains and three tumor cells (HT-29 colon adenocarcinoma, HeLa cervical cancer, and C6 glioma), respectively.
Significant correlation between plasma proteome profile and pain intensity, sensitivity, and psychological distress in women with fibromyalgia
Authors: Wåhlén Karin , Ernberg Malin , Kosek Eva , Mannerkorpi Kaisa , Gerdle Björn , Ghafouri Bijar
Published: July 2020

Fibromyalgia (FM) is a complex pain condition where the pathophysiological and molecular mechanisms are not fully elucidated. The primary aim of this study was to investigate the plasma proteome profile in women with FM compared to controls. The secondary aim was to investigate if plasma protein patterns correlate with the clinical variables pain intensity, sensitivity, and psychological distress. Clinical variables/background data were retrieved through questionnaires. Pressure pain thresholds (PPT) were assessed using an algometer. The plasma proteome profile of FM (n = 30) and controls (n = 32) was analyzed using two-dimensional gel electrophoresis and mass spectrometry. Quantified proteins were analyzed regarding group differences, and correlations to clinical parameters in FM, using multivariate statistics. Clear significant differences between FM and controls were found in proteins involved in inflammatory, metabolic, and immunity processes. Pain intensity, PPT, and psychological distress in FM had associations with specific plasma proteins involved in blood coagulation, metabolic, inflammation and immunity processes. This study further confirms that systemic differences in protein expression exist in women with FM compared to controls and that altered levels of specific plasma proteins are associated with different clinical parameters.
Developing a routine lab test for absolute quantification of HER2 in FFPE breast cancer tissues using Quantitative Dot Blot (QDB) method
Authors: Yu Guohua , Zhang Wenfeng , Zhang Yunyun , Lv Jiahong , Wu Shishou , Sui Xiaolong , Zhang Jiandi , Tang Fangrong
Published: July 2020

Developing immunoassay for absolute quantitation of protein biomarkers in Formalin Fixed Paraffin Embedded (FFPE) samples promises improved objectivity, consistency and accuracy in daily clinical practice. The feasibility of Quantitative Dot Blot (QDB) method for this purpose was explored in this study. We were able to measure HER2 protein levels using 0.5 µg/sample total protein lysate extracted from 2 × 5 µm FFPE slices absolutely and quantitatively using QDB method in 332 breast cancer FFPE samples. HER2 levels measured using two clinically validated antibodies for immunohistochemistry respectively were highly correlated (r = 0.963). We also achieved area under the curve (AUC) at 0.9998 ± 0.0002 (p < 0.0001, n = 224) with IHC analysis, and 0.9942 ± 0.0031 (p < 0.0001, n = 319) with combined results from IHC and Fluorescence in situ hybridization (FISH) analyses when analyzed with Receiver Operative Characteristics analysis (ROC) respectively. When the results were converted dichotomously with optimized cutoffs from ROC analyses, we achieved 99.5% concordance with IHC; and 96.9% with combined results from both IHC and FISH analyses. Therefore, we were able to demonstrate QDB method as the first immunoassay platform for absolute quantitation of protein biomarkers in FFPE samples to meet the need of daily clinical practice, especially for local laboratories or laboratories in developing countries.
Controlling technical variation amongst 6693 patient microarrays of the randomized MINDACT trial
Authors: Jacob Laurent , Witteveen Anke , Beumer Inès , Delahaye Leonie , Wehkamp Diederik , van den Akker Jeroen , Snel Mireille , Chan Bob , Floore Arno , Bakx Niels , Brink Guido , Poncet Coralie , Bogaerts Jan , Delorenzi Mauro , Piccart Martine , Rutgers Emiel , Cardoso Fatima , Speed Terence , van ’t Veer Laura , Glas Annuska
Published: July 2020

Gene expression data obtained in large studies hold great promises for discovering disease signatures or subtypes through data analysis. It is also prone to technical variation, whose removal is essential to avoid spurious discoveries. Because this variation is not always known and can be confounded with biological signals, its removal is a challenging task. Here we provide a step-wise procedure and comprehensive analysis of the MINDACT microarray dataset. The MINDACT trial enrolled 6693 breast cancer patients and prospectively validated the gene expression signature MammaPrint for outcome prediction. The study also yielded a full-transcriptome microarray for each tumor. We show for the first time in such a large dataset how technical variation can be removed while retaining expected biological signals. Because of its unprecedented size, we hope the resulting adjusted dataset will be an invaluable tool to discover or test gene expression signatures and to advance our understanding of breast cancer.
Molecular methylation detection based on terahertz metamaterial technology
Authors: Gu Hongyu , Shi Chenjun , Wu Xu , Peng Yan
Published: July 2020

Terahertz wave has a good ability to identify biomolecules due to its fingerprint spectrum characteristics.
Sensitive detection of intracellular telomerase activity via double signal amplification and ratiometric fluorescence resonance energy transfer
Authors: Zhang Bei , Shi Lu , Liu Wei , Li Baoxin , Jin Yan
Published: July 2020

A reliable, sensitive and immobilization-free method was developed for the detection of intracellular telomerase activity by combining double signal amplification with ratiometric FRET.
All-inorganic open frameworks based on gigantic four-shell Ln@W8@Ln8@(SiW12)6 clusters
Authors: Liu Jin-Hua , Lin Li-Dan , Wang Guo-Qiang , Li Ling-Yun , Sun Yan-Qiong , Li Xin-Xiong , Zheng Shou-Tian
Published: July 2020

A series of all-inorganic POM-based open frameworks based on gigantic multilayer Ln@W8@Ln8@(SiW12)6 (Ln = La, Pr and Nd) clusters have been fabricated and structurally characterized for the first time.
Local structural features and composition of the Bi4Ge3O12:Dy3+ crystals: effect of doping concentration
Authors: Kuz'micheva Galina M. , Ivleva Liudmila I. , Kaurova Irina A. , Khramov Evgeny V. , Dunaeva Elizaveta E. , Svetogorov Roman D. , Rybakov Victor B.
Published: July 2020

Dy3+-doped Bi4Ge3O12 crystals possess different actual compositions and structural behavior of Dy3+ and Bi3+ ions depending on the initial Dy2O3 content.
X-ray Raman scattering for bulk chemical and structural insight into green carbon
Authors: Higgins Luke J. R. , Sahle Christoph J. , Balasubramanian Mahalingam , Mishra Bhoopesh
Published: July 2020

X-ray Raman scattering (XRS) spectroscopy provides access to element-specific core photo-absorption edges of lowZ-elements (e.g. K-edges of C, N, O), using hard X-ray photons enabling bulk andin situstudy of green carbons.
Non-adiabatic dynamics studies of the H(2S) + LiH(X1Σ+) reaction by time-dependent wave packet method
Authors: Li Wentao , Sun Jixiao , He Di
Published: July 2020

The two depletion channels of the H(2S) + LiH(X1Σ+) reaction are studied based on the adiabatic potential energy surfaces.
Theoretical model for predicting thermoelectric properties of tin chalcogenides
Authors: Gupta Raveena , Kumar Naveen , Kaur Prabhjot , Bera Chandan
Published: July 2020

Accelerated prediction of thermoelectric properties by a simple theoretical modelling.
A machine-learning-assisted study of the permeability of small drug-like molecules across lipid membranes
Authors: Chen Guang , Shen Zhiqiang , Li Ying
Published: July 2020

Machine-learning models enable important substructure detection and property prediction for drug–membrane interactions.
Nanostructure-assisted charge transfer in α-Fe2O3/g-C3N4 heterojunctions for efficient and highly stable photoelectrochemical water splitting
Authors: Arzaee Nurul Affiqah , Mohamad Noh Mohamad Firdaus , Mohd Ita Nur Suraya Haziqah , Mohamed Nurul Aida , Mohd Nasir Siti Nur Farhana , Nawas Mumthas Inzamam Nawas , Ismail Aznan Fazli , Mat Teridi Mohd Asri
Published: July 2020

Modification of the nanostructural features of an α-Fe2O3/g-C3N4 heterojunction photoanode contributes to a threefold stability enhancement in photoelectrochemical water splitting owing to the efficient charge transfer dynamics.
Towards closed-loop recycling of multilayer and coloured PET plastic waste by alkaline hydrolysis
Authors: Ügdüler Sibel , Van Geem Kevin M. , Denolf Ruben , Roosen Martijn , Mys Nicolas , Ragaert Kim , De Meester Steven
Published: July 2020

A two-step aqueous alkaline hydrolysis was carried out on different types of real PET plastic waste under mild conditions.
Current challenges and future perspectives in sustainable mechanochemical transformations of carbohydrates
Authors: Perona Almudena , Hoyos Pilar , Farrán Ángeles , Hernáiz María J.
Published: July 2020

Recent advances in sustainable mechanochemical transformations of carbohydrates.
Selective hydrogenation of nitroarenes under mild conditions by the optimization of active sites in a well defined Co@NC catalyst
Authors: Chen Shuo , Ling Li-Li , Jiang Shun-Feng , Jiang Hong
Published: July 2020

The defined catalyst (Co@NC) is prepared through the pyrolysis of the Co-centered metal–organic framework (MOF), in which Co active species (Co–Nx, surface Co NPs) and particle size play important roles in the catalytic hydrogenation of aromatic nitro compounds.
A SERS-based 3D nanobiosensor: towards cell metabolite monitoring
Authors: Abalde-Cela Sara , Rebelo Rita , Wu Lei , Barbosa Ana I. , Rodríguez-Lorenzo Laura , Kant Krishna , Reis Rui L. , Correlo Vitor M. , Diéguez Lorena
Published: July 2020

A biocompatible surface enhanced Raman spectroscopy (SERS) hybrid material is developed by embedding gold-based nanostructures into gellan gum “sponge-like” hydrogels, which is used for biochemical detection of disease associated cell metabolites.
Magnetic properties of synthetic fluorophlogopite mica crystals
Authors: Ma Zheng , Skumryev Vassil , Gich Martí
Published: July 2020

The contribution of synthetic fluorophlogopite mica needs to be considered in the magnetic characterization of materials grown on this flexible substrate.
Visible-light-driven organic transformations integrated with H2 production on semiconductors
Authors: Tang Jian-Hong , Sun Yujie
Published: July 2020

Organic reactions coupled with H2 evolution via semiconductor-based photocatalytic systems under visible light irradiation have gained increasing attention, utilizing both excited electrons and holes to produce organics and H2 simultaneously.
Keratin–cinnamon essential oil biocomposite fibrous patches for skin burn care
Authors: Kossyvaki Despoina , Suarato Giulia , Summa Maria , Gennari Arianna , Francini Nora , Gounaki Iosifina , Venieri Danae , Tirelli Nicola , Bertorelli Rosalia , Athanassiou Athanassia , Papadopoulou Evie L.
Published: July 2020

Keratin based electrospun fibres containing cinnamon essential oil are highly antioxidant and antibacterial, and promote reduced tissue inflammation after skin burns.
Insights into dynamic sliding contacts from conductive atomic force microscopy
Authors: Chan Nicholas , Vazirisereshk Mohammad R. , Martini Ashlie , Egberts Philip
Published: July 2020

Measuring the electrical conductivity serves as a proxy for characterizing the nanoscale contact. In this work, the correlation between sliding dynamics and current transport at single asperity sliding contact is investigated.
A porous graphene–NiFe2O4nanocomposite with high electrochemical performance and high cycling stability for energy storage applications
Authors: Sethi Meenaketan , Shenoy U. Sandhya , Bhat D. Krishna
Published: July 2020

Solvothermal synthesis of a porous graphene–NiFe2O4nanocomposite exhibiting high specific capacitance and high rate capability along with high cycling stability.
3d–4f Metallacrown complexes with a new sandwich core: synthesis, structures and single molecule magnet behavior
Authors: Chang Wen-Wen , Yang Hua , Tian Hai-Quan , Li Da-Cheng , Dou Jian-Min
Published: July 2020

Two heterometallic metallacrown complexes, [Er{Cu4(butyrat)4}2]·Cl3·MeOH·26H2O (1) and [Yb{Cu4(butyrat)4}2]·Cl3·MeOH·26H2O (2) (H2butyrat = 3-aminobutyric hydroxamic acid), have been reported.
A comparative study in single- and binary-contaminant systems: the photodegradation of tetracycline and imidacloprid on flower-shaped Ag/AgBr/BiOBr under visible-light irradiation
Authors: Zhang Jingjing , Dai Jingtao , Chen Jian
Published: July 2020

A synergistic effect demonstrated in binary-contaminant systems is shown to be caused by the mutually complementary utilization of active species during photodegradation.
MPV reduction of ethyl levulinate to γ-valerolactone by the biomass-derived chitosan-supported Zr catalyst
Authors: Wang Tianlong , Xu Hai , He Jianghua , Zhang Yuetao
Published: July 2020

Biomass-derived chitosan-supported Zr catalyst with dual acid–base properties exhibits highly efficient performance towards MPV reduction of ethyl levulinate to γ-valerolactone.
Phosphorylation triggered growth of metal phosphate on halloysite and sepiolite nanoparticles: preparation, entrapment in chitosan hydrogels and application as recyclable scavengers
Authors: Boumhidi Boutaina , Katir Nadia , El Haskouri Jamal , Draoui Khalid , El Kadib Abdelkrim
Published: July 2020

Surprising growth of crystalline metal phosphate during clay phosphorylation. When entangled in chitosan beads, good adsorption performance could be reached.
Correction: Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands and in silico assessment of their affinity for volatile organic compounds
Authors: Pedrini Alessandro , Maspero Angelo , Bracco Silvia , Comotti Angiolina , Galli Simona , Marchiò Luciano , Nardo Luca , Penoni Andrea , Scapinello Luca , Sozzani Piero , Vesco Guglielmo , Mella Massimo
Published: July 2020

Correction for ‘Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands and in silico assessment of their affinity for volatile organic compounds’ by Alessandro Pedrini et al., New J. Chem., 2020, 44, 6443–6455, DOI: 10.1039/D0NJ00259C.
Quantum confinement in group III–V semiconductor 2D nanostructures
Authors: Cipriano Luis A. , Di Liberto Giovanni , Tosoni Sergio , Pacchioni Gianfranco
Published: July 2020

Band gap variation in group III–V semiconductor slabs due to quantum size effects.
Defluorination of 4-fluorothreonine by threonine deaminase
Authors: Wu Linrui , Deng Hai
Published: July 2020

Threonine deaminase from E. coli catalyses defluorination on 4-fluorothreonine.
Synthesis of indolizines from pyridinium 1,4-zwitterionic thiolates and propiolic acid derivatives via a formal [4 + 1] pathway
Authors: Cheng Bin , Li Hui , Duan Shengguo , Zhang Xinping , He Yixuan , Li Yuntong , Li Yun , Wang Taimin , Zhai Hongbin
Published: July 2020

Indolizines were synthesized from 1,4-zwitterionic thiolates and propiolic acid derivatives mediated by triethylamine via a formal [4 + 1] pathway.
Fluorinations of unsymmetrical diaryliodonium salts containingortho-sidearms; influence of sidearm on selectivity
Authors: Abudken Ahmed M. H. , Hope Eric G. , Singh Kuldip , Stuart Alison M.
Published: July 2020

Activated aromatics were reacted with a new fluoroiodane reagent to form exclusively thepara-substituted diaryliodonium salts containing anortho-styrene sidearm which were fluorinated successfully to deliverpara-fluorinated aromatics.
One-pot construction of dispirocyclohexanes via K2CO3-mediated desulfonylative Michael–Michael–aldol (2 + 2 + 2) annulation of sulfonyl 2-pyridyl flavanones and methylketones
Authors: Chang Meng-Yang , Chen Kuan-Ting , Chen Han-Yu
Published: July 2020

Dipyridyl dispirocyclohexanes were prepared in a one-pot reaction from sulfonyl 2-pyridyl flavanones and methyl ketones under facile, open-vessel, inexpensive and environmentally friendly reaction conditions.
External stimuli modulate the magnetic relaxation of lanthanide single-molecule magnets
Authors: Zhu Zhenhua , Li Xiao-Lei , Liu Shuting , Tang Jinkui
Published: July 2020

The magnetic relaxation of lanthanide single-molecule magnets (Ln-SMMs) can be modulated reversibly by external stimuli including light irradiation, thermal treatment, protonation/deprotonation and oxidation/reduction etc.
Transition metal-free synthesis of α-aryl ketones via oxyallyl cation capture with arylboronic acids
Authors: Huang Wei-Hua , Huang Gong-Bin , Zhu Wen-Run , Weng Jiang , Lu Gui
Published: July 2020

α-Arylated ketones were accessed via oxyallyl cation capture with arylboronic acids in good yields with broad substrate tolerance.
Copper-catalyzed asymmetric tandem borylative addition and aldol cyclization
Authors: Liu Bing , Qiu Haile , Chen Xiaofeng , Li Wenbo , Zhang Junliang
Published: July 2020

A highly enantioselective asymmetric copper-catalyzed tandem conjugate addition/aldol cyclization of electron-deficient olefins with B2pin2 was developed, which provided a rapid access to indanes bearing three consecutive chiral stereogenic centers.
A water-soluble boronic acid sensor for caffeic acid based on double sites recognition
Authors: Bian Zhancun , Fang Guiqian , Wang Ran , Zhan Dongxue , Yao Qingqiang , Wu Zhongyu
Published: July 2020

Herein, the specific recognition of caffeic acid by the double sites boronic acid sensor 5c is reported. The synergistic effect of the two recognition sites greatly improves the binding affinity and selectivity of the sensor.
Synthesis of bismuth nanoparticle-loaded cobalt ferrite for electrochemical detection of heavy metal ions
Authors: He Ying , Wang Zihan , Ma Li , Zhou Liya , Jiang Yanjun , Gao Jing
Published: July 2020

As an efficient modified electrode material for the detection of heavy metal ions, bismuth nanoparticles (BiNPs) were loaded on cobalt ferrite (CoFe2O4), a unique magnetic photocatalytic material, to fabricate a highly sensitive sensor.
Study of a color-tunable long afterglow phosphor Gd1.5Y1.5Ga3Al2O12:Tb3+: luminescence properties and mechanism
Authors: Ma Tengfei , Li Haifeng , Zhang Su , Sun Wenzhi , Cheng Zhiqiang , Pang Ran , Feng Jing , Jiang Lihong , Li Da , Li Chengyu
Published: July 2020

Long afterglow phosphors play a significant role in practical applications.
Nanocarriers for ocular drug delivery: current status and translational opportunity
Authors: Gorantla Srividya , Rapalli Vamshi Krishna , Waghule Tejashree , Singh Prem Prakash , Dubey Sunil Kumar , Saha Ranendra N. , Singhvi Gautam
Published: July 2020

Ocular diseases have a significant effect on vision and quality of life.
Fe-catalyzed three-component dicarbofunctionalization of unactivated alkenes with alkyl halides and Grignard reagents
Authors: Liu Lei , Lee Wes , Youshaw Cassandra R. , Yuan Mingbin , Geherty Michael B. , Zavalij Peter Y. , Gutierrez Osvaldo
Published: July 2020

A highly selective iron-catalyzed three-component dicarbofunctionalization of unactivated alkenes with alkyl halides and sp2-hybridized Grignard reagents is reported.
Covalent grafting of molecular catalysts on C3NxHy as robust, efficient and well-defined photocatalysts for solar fuel synthesis
Authors: Windle Christopher D. , Wieczorek Alexander , Xiong Lunqiao , Sachs Michael , Bozal-Ginesta Carlota , Cha Hyojung , Cockcroft Jeremy K. , Durrant James , Tang Junwang
Published: July 2020

A nickel bis-aminothiophenol catalyst grafted onto a 2D carbon-nitride photocatalytically produces H2 beyond 8 days with turnover numbers reaching 1360.
Capture and displacement-based release of the bicarbonate anion by calix[4]pyrroles with small rigid straps
Authors: Heo Nam Jung , Yang Ju Ho , Lynch Vincent M. , Ko Byoung Joon , Sessler Jonathan L. , Kim Sung Kuk
Published: July 2020

The inherent selectivity of anion receptors can be reversed by ion pairing occurring both inside and outside of the receptor cavity.
Enamine-based hole transporting materials for vacuum-deposited perovskite solar cells
Authors: Steponaitis Matas , La-Placa Maria-Grazia , Kaya İsmail Cihan , Bubniene Giedre , Jankauskas Vygintas , Daskeviciene Maryte , Sessolo Michele , Malinauskas Tadas , Bolink Henk J. , Getautis Vytautas
Published: July 2020

New sublimable enamine-based charge transport materials, obtained via a simple one step synthesis, are used in efficient fully vacuum deposited perovskite solar cells.
Micellar structure and transformations in sodium alkylbenzenesulfonate (NaLAS) aqueous solutions: effects of concentration, temperature, and salt
Authors: Rafique Aysha S. , Khodaparast Sepideh , Poulos Andreas S. , Sharratt William N. , Robles Eric S. J. , Cabral João T.
Published: July 2020

We investigate the shape, dimensions, and transformation pathways of micelles of linear sodium alkylbenzenesulfonate (NaLAS), a common anionic surfactant, in aqueous solution.
Suppression of polysulfide shuttling with a separator modified using spontaneously polarized bismuth ferrite for high performance lithium–sulfur batteries
Authors: Cheng Hao , Liu Huayun , Jin Han , Cai Ning , Gao Cheng , Zhao Sihan , Wang Miao
Published: July 2020

We report the suppression of polysulfide shuttling in a modified separator using spontaneously polarized BiFeO3 particles in a Li–S battery, with improved properties in terms of cycle stability, rate performance, reaction kinetics, self-discharge and anode corrosion.
Highly conducting 1-D polypyrrole prepared in the presence of safranin
Authors: Minisy Islam M. , Acharya Udit , Kobera Libor , Trchová Miroslava , Unterweger Christoph , Breitenbach Stefan , Brus Jiří , Pfleger Jiří , Stejskal Jaroslav , Bober Patrycja
Published: July 2020

The schematic preparation of globular and 1-D polypyrrole and the effect of polymerization temperature on the conductivity.
Histone H4-based peptoids are inhibitors of protein arginine methyltransferase 1 (PRMT1)
Authors: Mann Sarah A. , DeMart Megan K. , May Braidy , Causey Corey P. , Knuckley Bryan
Published: July 2020

Methylation of arginine residues occurs on a number of protein substrates, most notably the N-terminal tails of histones, and is catalyzed by a family of enzymes called the protein arginine methyltransferases (PRMTs). This modification can lead to transcriptional activation or repression of cancer-related genes. To date, a number of inhibitors, based on natural peptide substrates, have been developed for the PRMT family of enzymes. However, because peptides are easily degraded in vivo, the utility of these inhibitors as potential therapeutics is limited. The use of peptoids, which are peptide mimetics where the amino acid side chain is attached to the nitrogen in the amide backbone instead of the α-carbon, may circumvent the problems associated with peptide degradation. Given the structural similarities, peptoid scaffolds may provide enhanced stability, while preserving the mechanism of action. Herein, we have identified that peptoids based on natural peptide substrates are not catalyzed to the product by PRMT1, but instead are inhibitors of this enzyme. Reducing the length of the peptoid reduces inhibition and suggest the residues distal from the site of modification are important for binding. Furthermore, a positive charge on the N-terminus helps promote binding and improves inhibition. Selectivity among family members is likely possible based on inhibition being moderately selective for PRMT1 over PRMT5 and provides a scaffold that can be used to develop pharmaceuticals against this class of enzymes.
Research on image feature matching algorithm based on feature optical flow and corner feature
Authors: Song Tao , Chen Bing , Zhao Fu M. , Huang Zheng , Huang Mu J.
Published: July 2020

Image feature matching is an important part of visual odometry. In order to improve the accuracy of feature point matching for visual odometry, an accurate algorithm combining the pyramid feature optical flow and corner features based on image feature matching is proposed. Firstly, the Oriented Features from Accelerated Segment Test and Rotated BRIEF (ORB) algorithm is used to extract the image feature points quickly. Secondly, the local feature window is utilised to calculate the displacement vector of the image feature points and the pyramid Lucas–Kanade feature optical flow is used to track feature points. Then, to solve the problem of matching alignment and feature loss, the K nearest neighbour radius search is used as feature filter to remove the confused matching. Finally, the Random Sample Consensus algorithm is introduced to eliminate redundant mismatch points and improved the matching rate. The comparison of experimental data shows that the proposed algorithm can get high matching rate. Compared with the traditional ORB feature matching algorithm, the algorithm had a significant improvement in real time and image feature matching accuracy.
Validating post-AGB candidates in the LMC and SMC using SALT spectra
Authors: Szczerba R. , Hajduk M. , Pavlenko Ya. V. , Hrivnak B. J. , Kaminsky B. M. , Volk K. , Siódmiak N. , Gezer I. , Začs L. , Pych W. , Sarna M.
Published: July 2020

We selected a sample of post-AGB candidates in the Magellanic Clouds on the basis of their near- and mid-infrared colour characteristics. Fifteen of the most optically bright post-AGB candidates were observed with the South African Large Telescope in order to determine their stellar parameters and thus to validate or discriminate their nature as post-AGB objects in the Magellanic Clouds. The spectral types of absorption-line objects were estimated according to the MK classification, and effective temperatures were obtained by means of stellar atmosphere modelling. Emission-line objects were classified on the basis of the fluxes of the emission lines and the presence of the continuum. Out of 15 observed objects, only 4 appear to be genuine post-AGB stars (27%). In the SMC, 1 out of 4 is post-AGB, and in the LMC, 3 out 11 are post-AGB objects. Thus, we can conclude that the selected region in the colour-colour diagram, while selecting the genuine post-AGB objects, overlaps severely with other types of objects, in particular young stellar objects and planetary nebulae. Additional classification criteria are required to distinguish between post-AGB stars and other types of objects. In particular, photometry at far-IR wavelengths would greatly assist in distinguishing young stellar objects from evolved ones. On the other hand, we showed that the low-resolution optical spectra appear to be sufficient to determine whether the candidates are post-AGB objects.