bluuebunny/crossref_metadata_2025 huggingface dataset:
MEG source imaging detects optogenetically-induced activity in cortical and subcortical networks
Authors: Alberto Gregory E. , Stapleton-Kotloski Jennifer R. , Klorig David C. , Rogers Emily R. , Constantinidis Christos , Daunais James B. , Godwin Dwayne W.
Published: September 2021

Magnetoencephalography measures neuromagnetic activity with high temporal, and theoretically, high spatial resolution. We developed an experimental platform combining MEG-compatible optogenetic techniques in nonhuman primates for use as a functional brain-mapping platform. Here we show localization of optogenetically evoked signals to known sources in the superficial arcuate sulcus of cortex and in CA3 of hippocampus at a resolution of 750 µm3. We detect activation in subcortical, thalamic, and extended temporal structures, conforming to known anatomical and functional brain networks associated with the respective sites of stimulation. This demonstrates that high-resolution localization of experimentally produced deep sources is possible within an intact brain. This approach is suitable for exploring causal relationships between discrete brain regions through precise optogenetic control and simultaneous whole brain MEG recording with high-resolution magnetic source imaging (MSI).
Evidence of a coupled electron-phonon liquid in NbGe2
Authors: Yang Hung-Yu , Yao Xiaohan , Plisson Vincent , Mozaffari Shirin , Scheifers Jan P. , Savvidou Aikaterini Flessa , Choi Eun Sang , McCandless Gregory T. , Padlewski Mathieu F. , Putzke Carsten , Moll Philip J. W. , Chan Julia Y. , Balicas Luis , Burch Kenneth S. , Tafti Fazel
Published: September 2021

Whereas electron-phonon scattering relaxes the electron’s momentum in metals, a perpetual exchange of momentum between phonons and electrons may conserve total momentum and lead to a coupled electron-phonon liquid. Such a phase of matter could be a platform for observing electron hydrodynamics. Here we present evidence of an electron-phonon liquid in the transition metal ditetrelide, NbGe2, from three different experiments. First, quantum oscillations reveal an enhanced quasiparticle mass, which is unexpected in NbGe2 with weak electron-electron correlations, hence pointing at electron-phonon interactions. Second, resistivity measurements exhibit a discrepancy between the experimental data and standard Fermi liquid calculations. Third, Raman scattering shows anomalous temperature dependences of the phonon linewidths that fit an empirical model based on phonon-electron coupling. We discuss structural factors, such as chiral symmetry, short metallic bonds, and a low-symmetry coordination environment as potential design principles for materials with coupled electron-phonon liquid.
Genetically encoded cell-death indicators (GEDI) to detect an early irreversible commitment to neurodegeneration
Authors: Linsley Jeremy W. , Shah Kevan , Castello Nicholas , Chan Michelle , Haddad Dominik , Doric Zak , Wang Shijie , Leks Wiktoria , Mancini Jay , Oza Viral , Javaherian Ashkan , Nakamura Ken , Kokel David , Finkbeiner Steven
Published: September 2021

Cell death is a critical process that occurs normally in health and disease. However, its study is limited due to available technologies that only detect very late stages in the process or specific death mechanisms. Here, we report the development of a family of fluorescent biosensors called genetically encoded death indicators (GEDIs). GEDIs specifically detect an intracellular Ca2+ level that cells achieve early in the cell death process and that marks a stage at which cells are irreversibly committed to die. The time-resolved nature of a GEDI delineates a binary demarcation of cell life and death in real time, reformulating the definition of cell death. We demonstrate that GEDIs acutely and accurately report death of rodent and human neurons in vitro, and show that GEDIs enable an automated imaging platform for single cell detection of neuronal death in vivo in zebrafish larvae. With a quantitative pseudo-ratiometric signal, GEDIs facilitate high-throughput analysis of cell death in time-lapse imaging analysis, providing the necessary resolution and scale to identify early factors leading to cell death in studies of neurodegeneration.
Comparative genomic analysis reveals metabolic flexibility of Woesearchaeota
Authors: Huang Wen-Cong , Liu Yang , Zhang Xinxu , Zhang Cui-Jing , Zou Dayu , Zheng Shiling , Xu Wei , Luo Zhuhua , Liu Fanghua , Li Meng
Published: September 2021

The archaeal phylum Woesearchaeota, within the DPANN superphylum, includes phylogenetically diverse microorganisms that inhabit various environments. Their biology is poorly understood due to the lack of cultured isolates. Here, we analyze datasets of Woesearchaeota 16S rRNA gene sequences and metagenome-assembled genomes to infer global distribution patterns, ecological preferences and metabolic capabilities. Phylogenomic analyses indicate that the phylum can be classified into ten subgroups, termed A–J. While a symbiotic lifestyle is predicted for most, some members of subgroup J might be host-independent. The genomes of several Woesearchaeota, including subgroup J, encode putative [FeFe] hydrogenases (known to be important for fermentation in other organisms), suggesting that these archaea might be anaerobic fermentative heterotrophs.
A concise access to bridged [2,2,1] bicyclic lactones with a quaternary stereocenter via stereospecific hydroformylation
Authors: Li Shuailong , Li Zhuangxing , Li Mingzheng , He Lin , Zhang Xumu , Lv Hui
Published: September 2021

Chiral bridged [2,2,1] bicyclic lactones are privileged structural units in pharmaceutics and bioactive nature products. However, the synthetic methods for these compounds are rare. Here we report an efficient method for enantioselective construction of bridged [2,2,1] bicyclic lactones bearing a quaternary stereocenter via Rh-catalyzed asymmetric hydroformylation/intramolecular cyclization/pyridium chlorochromate (PCC) oxidation. By employing a hybrid phosphine-phosphite chiral ligand, a series of cyclopent-3-en-1-ols are transformed into corresponding γ-hydroxyl aldehydes with specific syn-selectivity. Then, hemiacetals form in situ and oxidation with PCC in one-pot affords bridged [2,2,1] bicyclic lactones in high yields and excellent enantiomeric excess. Replacing the hydroxyl group by an ester group, cyclopentanecarbaldehydes with a chiral all-carbon quaternary stereocenter in the γ-position can be generated efficiently.
Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5
Authors: Harris Andrzej , Wagner Manuel , Du Dijun , Raschka Stefanie , Nentwig Lea-Marie , Gohlke Holger , Smits Sander H. J. , Luisi Ben F. , Schmitt Lutz
Published: September 2021

Pdr5, a member of the extensive ABC transporter superfamily, is representative of a clinically relevant subgroup involved in pleiotropic drug resistance. Pdr5 and its homologues drive drug efflux through uncoupled hydrolysis of nucleotides, enabling organisms such as baker’s yeast and pathogenic fungi to survive in the presence of chemically diverse antifungal agents. Here, we present the molecular structure of Pdr5 solved with single particle cryo-EM, revealing details of an ATP-driven conformational cycle, which mechanically drives drug translocation through an amphipathic channel, and a clamping switch within a conserved linker loop that acts as a nucleotide sensor. One half of the transporter remains nearly invariant throughout the cycle, while its partner undergoes changes that are transmitted across inter-domain interfaces to support a peristaltic motion of the pumped molecule. The efflux model proposed here rationalises the pleiotropic impact of Pdr5 and opens new avenues for the development of effective antifungal compounds.
Multistep nucleation of anisotropic molecules
Authors: Takahashi Kazuaki Z. , Aoyagi Takeshi , Fukuda Jun-ichi
Published: September 2021

Phase transition of anisotropic materials is ubiquitously observed in physics, biology, materials science, and engineering. Nevertheless, how anisotropy of constituent molecules affects the phase transition dynamics is still poorly understood. Here we investigate numerically the phase transition of a simple model system composed of anisotropic molecules, and report on our discovery of multistep nucleation of nuclei with layered positional ordering (smectic ordering), from a fluid-like nematic phase with orientational order only (no positional order). A trinity of molecular dynamics simulation, machine learning, and molecular cluster analysis yielding free energy landscapes unambiguously demonstrates the dynamics of multistep nucleation process involving characteristic metastable clusters that precede supercritical smectic nuclei and cannot be accounted for by the classical nucleation theory. Our work suggests that molecules of simple shape can exhibit rich and complex nucleation processes, and our numerical approach will provide deeper understanding of phase transitions and resulting structures in anisotropic materials such as biological systems and functional materials.
Construction of Pd-Zn dual sites to enhance the performance for ethanol electro-oxidation reaction
Authors: Qiu Yajun , Zhang Jian , Jin Jing , Sun Jiaqiang , Tang Haolin , Chen Qingqing , Zhang Zedong , Sun Wenming , Meng Ge , Xu Qi , Zhu Youqi , Han Aijuan , Gu Lin , Wang Dingsheng , Li Yadong
Published: September 2021

Rational design and synthesis of superior electrocatalysts for ethanol oxidation is crucial to practical applications of direct ethanol fuel cells. Here, we report that the construction of Pd-Zn dual sites with well exposure and uniformity can significantly improve the efficiency of ethanol electro-oxidation. Through synthetic method control, Pd-Zn dual sites on intermetallic PdZn nanoparticles, Pd-Pd sites on Pd nanoparticles and individual Pd sites are respectively obtained on the same N-doped carbon coated ZnO support. Compared with Pd-Pd sites and individual Pd sites, Pd-Zn dual sites display much higher activity for ethanol electro-oxidation, exceeding that of commercial Pd/C by a factor of ~24. Further computational studies disclose that Pd-Zn dual sites promote the adsorption of ethanol and hydroxide ion to optimize the electro-oxidation pathway with dramatically reduced energy barriers, leading to the superior activity. This work provides valuable clues for developing high-performance ethanol electro-oxidation catalysts for fuel cells.
The regulatory light chain mediates inactivation of myosin motors during active shortening of cardiac muscle
Authors: Kampourakis Thomas , Irving Malcolm
Published: September 2021

The normal function of heart muscle depends on its ability to contract more strongly at longer length. Increased venous filling stretches relaxed heart muscle cells, triggering a stronger contraction in the next beat- the Frank-Starling relation. Conversely, heart muscle cells are inactivated when they shorten during ejection, accelerating relaxation to facilitate refilling before the next beat. Although both effects are essential for the efficient function of the heart, the underlying mechanisms were unknown. Using bifunctional fluorescent probes on the regulatory light chain of the myosin motor we show that its N-terminal domain may be captured in the folded OFF state of the myosin dimer at the end of the working-stroke of the actin-attached motor, whilst its C-terminal domain joins the OFF state only after motor detachment from actin. We propose that sequential folding of myosin motors onto the filament backbone may be responsible for shortening-induced de-activation in the heart.
Single-cell ATAC and RNA sequencing reveal pre-existing and persistent cells associated with prostate cancer relapse
Authors: Taavitsainen S. , Engedal N. , Cao S. , Handle F. , Erickson A. , Prekovic S. , Wetterskog D. , Tolonen T. , Vuorinen E. M. , Kiviaho A. , Nätkin R. , Häkkinen T. , Devlies W. , Henttinen S. , Kaarijärvi R. , Lahnalampi M. , Kaljunen H. , Nowakowska K. , Syvälä H. , Bläuer M. , Cremaschi P. , Claessens F. , Visakorpi T. , Tammela T. L. J. , Murtola T. , Granberg K. J. , Lamb A. D. , Ketola K. , Mills I. G. , Attard G. , Wang W. , Nykter M. , Urbanucci A.
Published: September 2021

Prostate cancer is heterogeneous and patients would benefit from methods that stratify those who are likely to respond to systemic therapy. Here, we employ single-cell assays for transposase-accessible chromatin (ATAC) and RNA sequencing in models of early treatment response and resistance to enzalutamide. In doing so, we identify pre-existing and treatment-persistent cell subpopulations that possess regenerative potential when subjected to treatment. We find distinct chromatin landscapes associated with enzalutamide treatment and resistance that are linked to alternative transcriptional programs. Transcriptional profiles characteristic of persistent cells are able to stratify the treatment response of patients. Ultimately, we show that defining changes in chromatin and gene expression in single-cell populations from pre-clinical models can reveal as yet unrecognized molecular predictors of treatment response. This suggests that the application of single-cell methods with high analytical resolution in pre-clinical models may powerfully inform clinical decision-making.
Quantized classical response from spectral winding topology
Authors: Li Linhu , Mu Sen , Lee Ching Hua , Gong Jiangbin
Published: September 2021

Topologically quantized response is one of the focal points of contemporary condensed matter physics. While it directly results in quantized response coefficients in quantum systems, there has been no notion of quantized response in classical systems thus far. This is because quantized response has always been connected to topology via linear response theory that assumes a quantum mechanical ground state. Yet, classical systems can carry arbitrarily amounts of energy in each mode, even while possessing the same number of measurable edge states as their topological winding. In this work, we discover the totally new paradigm of quantized classical response, which is based on the spectral winding number in the complex spectral plane, rather than the winding of eigenstates in momentum space. Such quantized response is classical insofar as it applies to phenomenological non-Hermitian setting, arises from fundamental mathematical properties of the Green’s function, and shows up in steady-state response, without invoking a conventional linear response theory. Specifically, the ratio of the change in one quantity depicting signal amplification to the variation in one imaginary flux-like parameter is found to display fascinating plateaus, with their quantized values given by the spectral winding numbers as the topological invariants.
Infusing theory into deep learning for interpretable reactivity prediction
Authors: Wang Shih-Han , Pillai Hemanth Somarajan , Wang Siwen , Achenie Luke E. K. , Xin Hongliang
Published: September 2021

Despite recent advances of data acquisition and algorithms development, machine learning (ML) faces tremendous challenges to being adopted in practical catalyst design, largely due to its limited generalizability and poor explainability. Herein, we develop a theory-infused neural network (TinNet) approach that integrates deep learning algorithms with the well-established d-band theory of chemisorption for reactivity prediction of transition-metal surfaces. With simple adsorbates (e.g., *OH, *O, and *N) at active site ensembles as representative descriptor species, we demonstrate that the TinNet is on par with purely data-driven ML methods in prediction performance while being inherently interpretable. Incorporation of scientific knowledge of physical interactions into learning from data sheds further light on the nature of chemical bonding and opens up new avenues for ML discovery of novel motifs with desired catalytic properties.
Interfacial electronic structure engineering on molybdenum sulfide for robust dual-pH hydrogen evolution
Authors: Liu Mingqiang , Wang Jia-Ao , Klysubun Wantana , Wang Gui-Gen , Sattayaporn Suchinda , Li Fei , Cai Ya-Wei , Zhang Fuchun , Yu Jie , Yang Ya
Published: September 2021

Molybdenum disulfide, as an electronic highly-adjustable catalysts material, tuning its electronic structure is crucial to enhance its intrinsic hydrogen evolution reaction (HER) activity. Nevertheless, there are yet huge challenges to the understanding and regulation of the surface electronic structure of molybdenum disulfide-based catalysts. Here we address these challenges by tuning its electronic structure of phase modulation synergistic with interfacial chemistry and defects from phosphorus or sulfur implantation, and we then successfully design and synthesize electrocatalysts with the multi-heterojunction interfaces (e.g., 1T0.81-MoS2@Ni2P), demonstrating superior HER activities and good stabilities with a small overpotentials of 38.9 and 95 mV at 10 mA/cm2, a low Tafel slopes of 41 and 42 mV/dec in acidic as well as alkaline surroundings, outperforming commercial Pt/C catalyst and other reported Mo-based catalysts. Theoretical calculation verified that the incorporation of metallic-phase and intrinsic HER-active Ni-based materials into molybdenum disulfide could effectively regulate its electronic structure for making the bandgap narrower. Additionally, X-ray absorption spectroscopy indicate that reduced nickel possesses empty orbitals, which is helpful for additional H binding ability. All these factors can decrease Mo-H bond strength, greatly improving the HER catalytic activity of these materials.
Large ultrafast-modulated Voigt effect in noncollinear antiferromagnet Mn3Sn
Authors: Zhao H. C. , Xia H. , Hu S. , Lv Y. Y. , Zhao Z. R. , He J. , Liang E. , Ni G. , Chen L. Y. , Qiu X. P. , Zhou S. M. , Zhao H. B.
Published: September 2021

The time-resolved magneto-optical (MO) Voigt effect can be utilized to study the Néel order dynamics in antiferromagnetic (AFM) materials, but it has been limited for collinear AFM spin configuration. Here, we have demonstrated that in Mn3Sn with an inverse triangular spin structure, the quench of AFM order by ultrafast laser pulses can result in a large Voigt effect modulation. The modulated Voigt angle is significantly larger than the polarization rotation due to the crystal-structure related linear dichroism effect and the modulated MO Kerr angle arising from the ferroic ordering of cluster magnetic octupole. The AFM order quench time shows negligible change with increasing temperature approaching the Néel temperature (TN), in markedly contrast with the pronounced slowing-down demagnetization typically observed in conventional magnetic materials. This atypical behavior can be explained by the influence of weakened Dzyaloshinskii–Moriya interaction rather than the smaller exchange splitting on the diminished AFM order near TN. The temperature-insensitive ultrafast spin manipulation can pave the way for high-speed spintronic devices either working at a wide range of temperature or demanding spin switching near TN.
Impacts of climate change on suitability zonation for potato cultivation in Jilin Province, Northeast China
Authors: Zhu Yaqiu , Yu Qiang , Luo Qiyou , Zhang Hua , Zhao Jinling , Ju Zhanghong , Du Yating , Yang Yadong
Published: September 2021

Global climate change is causing notable shifts in the environmental suitability of the main regions involved in potato cultivation and has, thus, changed the production potential of potatoes. These shifts can be mapped at fine scales to better understand climate change within areas of potato cultivation and to find infrastructural- and breeding-based solutions. As a case study, we have identified and mapped the structural and spatial shifts that occurred in areas suitable for potato cultivation in Jilin Province, China. We identified a discontinuity in climate change trends between 1961 and 2018 based on data for Jilin Province, and analyzed the averages and linear trends for six important climatic parameters. We used the averages of these climatic parameters to establish climate models for the province and determined cultivation using a multi-criteria, decision-based model that integrates Analytical Hierarchy Process Weighted Principal Component Analysis (AHP-PCA) and Geographic Information System (GIS). We mapped the environmentally suitable areas for potato cultivation at a 3-km resolution based on the geo-climate model for each time period and analyzed differences between them. We found that "Most suitable” areas for potato cultivation were mainly distributed in the central area of Jilin Province, “Suitable” areas were located in the northwestern plains, and “Sub-suitable” areas were located in the eastern mountainous areas. In contrast, “Not suitable” areas occur mainly in the high-altitude areas in the east. The areas of “Most suitable” and “Suitable” areas for potato cultivation in Jilin Province were increasing, with increasing rates of 0.37 × 1,000 km2 decade−1 (R2 = 0.58, P < 0.01) and 0.20 × 1,000 km2 decade−1 (R2 = 0.28, P < 0.01), respectively, while the extent of “Sub-suitable” areas is decreasing, with a decreasing rate of 0.58 × 1,000 km2 decade−1 (R2 = 0.53, P < 0.05). The area of “Not suitable” areas had undergone little change. “Most suitable” and “Suitable” areas for potato cultivation showed a trend towards northward expansion. Overall, our results suggest that global climate change has had a positive impact on potato cultivation in Jilin Province over the past 58 years.
Host factors that shape the bacterial community structure on scalp hair shaft
Authors: Watanabe Kota , Yamada Azusa , Nishi Yuri , Tashiro Yukihiro , Sakai Kenji
Published: September 2021

In this study, we performed 16S rRNA amplicon sequencing analysis of scalp hair shaft from 109 volunteers, who were surveyed using a questionnaire about daily scalp hair care, and employed multiple statistical analyses to elucidate the factors that contribute to the formation of bacterial community structures on scalp hair shaft. Scalp hair microbiota were found to be specific for each individual. Their microbiota were clearly divided into two clusters. Genus level richness of Pseudomonas (Ps) and Cutibacterium (Cu) contributed to the clusters. The clusters around Pseudomonas and Cutibacterium were named Ps-type and Cu-type, respectively. The host gender influenced the bacterial cell numbers of the major genera that included Cutibacterium, Lawsonella, Moraxella, and Staphylococcus on scalp hair shaft. In addition to host intrinsic factors, extrinsic factors such as hair styling and colouring affected the bacterial cell numbers of the major genera. These factors and chemical treatments, such as bleaching and perming, also affected the Ps-type to Cu-type ratios. These results suggest that bacterial community structures on scalp hair shaft are influenced by both intrinsic and extrinsic factors.
Gelatin methacrylate hydrogels culture model for glioblastoma cells enriches for mesenchymal-like state and models interactions with immune cells
Authors: Shah Nameeta , Hallur Pavan M. , Ganesh Raksha A. , Sonpatki Pranali , Naik Divya , Chandrachari Komal Prasad , Puchalski Ralph B. , Chaubey Aditya
Published: September 2021

Glioblastoma is the most lethal primary malignant brain tumor in adults. Simplified two-dimensional (2D) cell culture and neurospheres in vitro models fail to recapitulate the complexity of the tumor microenvironment, limiting its ability to predict therapeutic response. Three-dimensional (3D) scaffold-based models have emerged as a promising alternative for addressing these concerns. One such 3D system is gelatin methacrylate (GelMA) hydrogels, and we aimed to understand the suitability of using this system to mimic treatment-resistant glioblastoma cells that reside in specific niches. We characterized the phenotype of patient-derived glioma cells cultured in GelMA hydrogels (3D-GMH) for their tumorigenic properties using invasion and chemoresponse assays. In addition, we used integrated single-cell and spatial transcriptome analysis to compare cells cultured in 3D-GMH to neoplastic cells in vivo. Finally, we assessed tumor-immune cell interactions with a macrophage infiltration assay and a cytokine array. We show that the 3D-GMH system enriches treatment-resistant mesenchymal cells that are not represented in neurosphere cultures. Cells cultured in 3D-GMH resemble a mesenchymal-like cellular phenotype found in perivascular and hypoxic regions and recruit macrophages by secreting cytokines, a hallmark of the mesenchymal phenotype. Our 3D-GMH model effectively mimics the phenotype of glioma cells that are found in the perivascular and hypoxic niches of the glioblastoma core in situ, in contrast to the neurosphere cultures that enrich cells of the infiltrative edge of the tumor. This contrast highlights the need for due diligence in selecting an appropriate model when designing a study‘s objectives.
HSPA9/Mortalin mediates axo-protection and modulates mitochondrial dynamics in neurons
Authors: Ferré Cécile A. , Thouard Anne , Bétourné Alexandre , Le Dorze Anne-Louise , Belenguer Pascale , Miquel Marie-Christine , Peyrin Jean-Michel , Gonzalez-Dunia Daniel , Szelechowski Marion
Published: September 2021

Mortalin is a mitochondrial chaperone protein involved in quality control of proteins imported into the mitochondrial matrix, which was recently described as a sensor of neuronal stress. Mortalin is down-regulated in neurons of patients with neurodegenerative diseases and levels of Mortalin expression are correlated with neuronal fate in animal models of Alzheimer's disease or cerebral ischemia. To date, however, the links between Mortalin levels, its impact on mitochondrial function and morphology and, ultimately, the initiation of neurodegeneration, are still unclear. In the present study, we used lentiviral vectors to over- or under-express Mortalin in primary neuronal cultures. We first analyzed the early events of neurodegeneration in the axonal compartment, using oriented neuronal cultures grown in microfluidic-based devices. We observed that Mortalin down-regulation induced mitochondrial fragmentation and axonal damage, whereas its over-expression conferred protection against axonal degeneration mediated by rotenone exposure. We next demonstrated that Mortalin levels modulated mitochondrial morphology by acting on DRP1 phosphorylation, thereby further illustrating the crucial implication of mitochondrial dynamics on neuronal fate in degenerative diseases.
Opening the Egg Box: NMR spectroscopic analysis of the interactions between s-block cations and kelp monosaccharides
Authors: Rowbotham Jack S. , Christopher Greenwell H. , Dyer Philip W.
Published: September 2021

The α-form of kelp-derived monosaccharide l-guluronate (α-GulA) has a unique axial-equatorial-axial (ax–eq–ax) arrangement of hydroxyl groups that can coordinate to divalent cations (e.g. Ca2+), stabilising the structure relative to its β-anomer.
Visual colorimetric detection of triacetone triperoxide based on a Fe(ii)-promoted thermal decomposition process
Authors: Zhang Guihua , Zou Xinyi , Li Hua , He Yi
Published: September 2021

A visual colorimetric method was developed for the on-site and rapid detection of triacetone triperoxide. This method is applied for analyzing real samples, and a test-paper-based assay was also developed.
A colorimetric biosensor for ultrasensitive detection of the SURF1 gene based on a dual DNA-induced cascade hybridization reaction
Authors: Yu Tianxiao , Wang Yafang , Quan Huili , Meng Yucui , Wang Zhaohua , Zhao Chunchao , Guo Qing , Ge Jun
Published: September 2021

In this work, a simple and ultrasensitive colorimetric biosensor for detection of SURF1 gene fragments (Leigh syndrome) has been developed based on a dual DNA-induced cascade hybridization reaction.
Detection of glyphosate with a copper(ii)-pyrocatechol violet based GlyPKit
Authors: Yadav Prerna , Zelder Felix
Published: September 2021

This paper describes the development of a test kit for the naked-eye detection of glyphosate (GlyP) using a copper(ii)-pyrocatechol violet complex immobilized on a C18 solid support.
NaCl nanocrystal-encapsulated carbon dots as a solution-based sensor for phosphorescent sensing of trace amounts of water in organic solvents
Authors: Madhu Manivannan , Tseng Wei-Lung
Published: September 2021

The carbon dots embeded in NaCl nanocrystals can be used to detect trace amount of water in organic solvents based on phosphorescence mode.
A portable solid-state potentiometric sensor based on a polymeric ion-exchanger for the assay of a controversial food colorant (sunset yellow)
Authors: Heragy Manar Omar , Moustafa Azza Aziz M. , Elzanfaly Eman Saad , Saad Ahmed Sayed
Published: September 2021

A solid-state sensor for direct, fast, and portable potentiometric assay of the controversial food colorant sunset yellow FCF (E110).
Manganese catalyzed switchable C-alkylation/alkenylation of fluorenes and indene with alcohols
Authors: Mondal Avijit , Sharma Rahul , Pal Debjyoti , Srimani Dipankar
Published: September 2021

The usage of earth-abundant, nontoxic transition metals in place of rare noble metals is a central goal in catalysis.
How electrophilic are 3-nitroindoles? Mechanistic investigations and application to a reagentless (4+2) cycloaddition
Authors: Rkein Batoul , Manneveau Maxime , Noël-Duchesneau Ludovik , Pasturaud Karine , Durandetti Muriel , Legros Julien , Lakhdar Sami , Chataigner Isabelle
Published: September 2021

The electrophilicity of 4 different 3-nitroindole derivatives has been evaluated by Mayr's linear free energy relationship (log k(20 °C) =sN(E+N)) and reveals unexpected values for aromatic compounds, in the nitrostyrene range.
Surfactant induced self-assembly to prepare a vanadium nitride/N,S co-doped carbon high-capacitance anode material
Authors: He Tianqi , Zhao Qiuping , Wu Qianghong , Zhang Junlei , Ran Fen
Published: September 2021

The mechanism of the reaction of C3H6N6 with NH4VO3 and the critical role of the surfactant in this reaction are investigated, and the high capacitance VN/N, S co-doped carbon materials are prepared by using the above reaction products.
Development of pH-activatable fluorescent probes for rapid visualization of metastatic tumours and fluorescence-guided surgery via topical spraying
Authors: Li Xiaoxin , Wu Peng , Cao Wenwen , Xiong Hu
Published: September 2021

A pH-activatable probe has been developed for rapid cancer detection including tiny metastases less than 2 mm via topical spraying, further improving surgical resection.
GALLOP: accelerated molecular crystal structure determination from powder diffraction data
Authors: Spillman Mark J. , Shankland Kenneth
Published: September 2021

A new GPU-accelerated algorithm delivers state-of-the-art performance for molecular crystal structure determination from powder diffraction data.
Tunable metal–organic framework nanoarrays on carbon cloth constructed by a rational self-sacrificing template for efficient and robust oxygen evolution reactions
Authors: Lin Chong , He Xiao , Li Huiqin , Zou Junjie , Que Miaoling , Tian Jingyang , Qian Yong
Published: September 2021

The morphology and electronic structure of MOF-74 nanoarrays on carbon cloth were modulated for oxygen evolution reactions with self-sacrificing templates of Co/Ni(OH)2 nanosheets.
Breakdown of the Stokes–Einstein relation in supercooled water: the jump-diffusion perspective
Authors: Dubey Vikas , Dueby Shivam , Daschakraborty Snehasis
Published: September 2021

The breakdown of the Stokes–Einstein relation in supercooled water can be quantitatively explained using the translational jump-diffusion approach.
Inspecting the structural characteristics of chiral drug penicillamine under different pH conditions using Raman optical activity spectroscopy and DFT calculations
Authors: Guo Yu-Ting , Xiao Yuan-Hui , Zhang Ji-Guang , Bian Si-Da , Zhou Jian-Zhang , Wu De-Yin , Tian Zhong-Qun
Published: September 2021

The structural characteristics of penicillamine and the influence of pH were characterized using Raman optical activity spectroscopy and density functional theory calculations.
Experimental measurement and prediction of ionic liquid ionisation energies
Authors: Seymour Jake M. , Gousseva Ekaterina , Large Alexander I. , Clarke Coby J. , Licence Peter , Fogarty Richard M. , Duncan David A. , Ferrer Pilar , Venturini Federica , Bennett Roger A. , Palgrave Robert G. , Lovelock Kevin R. J.
Published: September 2021

Non-resonant and resonant photoelectron spectroscopy was used to measure electronic structure descriptors for 60 ionic liquids, allowing the development of design rules to predict the electronic structure descriptors for a further 516 ionic liquids.
Understanding the avidin–biotin binding based on polarized protein-specific charge
Authors: Zhang Dawei , Duan Rui
Published: September 2021

Charge variation of O3 in biotin during the MD simulation of the avidin–biotin complex under the ED-LPPC scheme.
Enzyme aggregation and fragmentation induced by catalysis relevant species
Authors: Gentile Kayla , Bhide Ashlesha , Kauffman Joshua , Ghosh Subhadip , Maiti Subhabrata , Adair James , Lee Tae-Hee , Sen Ayusman
Published: September 2021

Alkaline phosphatase, hexokinase, and glucose oxidase either aggregate or fragment after addition of species directly related to their catalysis. This shows that specific multimeric structures of native enzymes may not be retained during catalysis.
Incorporation efficiency and inhibition mechanism of 2′-substituted nucleotide analogs against SARS-CoV-2 RNA-dependent RNA polymerase
Authors: Yuan Congmin , Goonetilleke Eshani C. , Unarta Ilona Christy , Huang Xuhui
Published: September 2021

The impact of 2′-modifications on incorporation efficiency and inhibition behavior of nucleotide analogs against SARS-CoV-2 RdRp.
Dual effect of the coordination field and sulphuric acid on the properties of a single-atom catalyst in the electrosynthesis of H2O2
Authors: Pan Jinkong , Fang Qiaojun , Xia Qian , Hu Anfu , Sun Fuli , Zhang Wei , Yu Yifan , Zhuang Guilin , Jiang Jian , Wang Jianguo
Published: September 2021

The critical roles of coordination field and sulphuric acid on the properties of a single-atom catalyst in the electrosynthesis of H2O2 were uncovered by the combination of DFT calculations and AIMD simulation.
Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis
Authors: Cárdenas Gustavo , Pérez-Barcia Álvaro , Mandado Marcos , Nogueira Juan J.
Published: September 2021

The interactions that control the permeation of cisplatin through a DOPC bilayer are unveiled by a QM/MM EDA scheme.
Core–shell carbon colloid sphere@phosphotungstic acid/CdS as a Z-scheme heterojunction with synergistic adsorption, photothermal and photocatalytic performance
Authors: Cui Yongqian , Xing Zipeng , Guo Meijun , Qiu Yalu , Fang Bin , Li Zhenzi , Wang Yu , Chen Peng , Zhou Wei
Published: September 2021

Core–shell carbon colloid sphere@phosphotungstic acid/CdS exhibits excellent visible-light-driven photocatalytic performance, which is due to the Z-scheme heterojunction favoring the charge transfer and spatial charge separation and the photothermal effect.
Achieving colour tuneable and white-light luminescence in a large family of dual-emission lanthanide coordination polymers
Authors: Qian Junfeng , Lu Huangjie , Zheng Zhaofa , Xu Miaomiao , Qian Yuan , Zhang Zhi-Hui , Wang Jian-Qiang , He Ming-Yang , Lin Jian
Published: September 2021

Expanding the family of lanthanide terpyridine coordination polymers has resulted in eighteen new complexes featuring fine-tuned photoluminescent colours over a wide range of gamut and direct white-light emission.
Metallocene: multi-layered molecular rotors
Authors: Yu Rui , Xu Song , Wang Meng-hui , Yang Tao , Cui Zhong-hua
Published: September 2021

Besides a negligible rotation barrier, the reasonable rotational period associated with the ultra-soft rotation mode is a critical point for the observability of dynamical behavior in multi-layered molecular rotors.
Thermodynamics and structural characterization of the nickel(ii) and zinc(ii) complexes of various peptide fragments of tau protein
Authors: Balogh Bettina Diána , Szunyog Györgyi , Lukács Márton , Szakács Bence , Sóvágó Imre , Várnagy Katalin
Published: September 2021

Copper(ii) and nickel(ii) form higher stability complexes with all fragments of tau protein than zinc(ii) but His32 is the preferred binding site for copper(ii) and nickel(ii) and His329–His330 for zinc(ii).
Luminescence thermochromism in novel mixed Eu(ii)–Cu(i) iodide
Authors: Ilichev Vasily A. , Silantyeva Liubov I. , Rogozhin Anton F. , Yablonskiy Artem N. , Andreev Boris A. , Rumyantsev Roman V. , Fukin Georgy K. , Bochkarev Mikhail N.
Published: September 2021

A novel ate-complex [Eu(DME)4][Cu2I4] has been synthesized. Due to the presence of two PL active ions this compound shows strong PL thermochromism in the range of 180–250 K.
On the edge of the steric repulsion and reactivity of bulky anilines; a case study of chloro(imino)phosphine synthesis
Authors: Vrána Jan , Němec Vlastimil , Samsonov Maksim A. , Růžička Aleš
Published: September 2021

2-Benzhydryl-4-methyl-6-(1,1′-diphenyl-2-phenyl-ethyl)aniline was prepared by a three-step process.
Evaluation of Ga0.2Li6.4Nd3Zr2O12 garnets: exploiting dopant instability to create a mixed conductive interface to reduce interfacial resistance for all solid state batteries
Authors: Stockham M. P. , Dong B. , James M. S. , Li Y. , Ding Y. , Kendrick E. , Slater P. R.
Published: September 2021

Lithium garnets are promising solid electrolytes; however, they suffer from intrinsically high interfacial resistance. In this work we exploit Ga dopant instability to form Li/Ga eutectic mixtures that give very low resistance at the Li interface.
Aspartame and sucralose extend the lifespan and improve the health status ofC. elegans
Authors: Zhang Mohan , Chen Shuai , Dai Yuhua , Duan Ting , Xu Yuying , Li Xiaolin , Yang Jun , Zhu Xinqiang
Published: September 2021

Aspartame and sucralose increased the lifespan, reduced lipofuscin accumulation, and transiently increased motility inC. elegans, and we hypothesized that the hormesis effect might be the underlying mechanism.
Selectivity switch by phase switch – the key to a high-yield furfural process
Authors: Ricciardi Luca , Verboom Willem , Lange Jean-Paul , Huskens Jurriaan
Published: September 2021

A transient monophasic system, with an aromatic solvent, a polar organic solvent, acidic water and PBA, is used to convert xylose into furfural with a selectivity >90 mol%. and its integration into a process concept allows the valorisation of the acidic hydrolysate.
Replacing piperidine in solid phase peptide synthesis: effective Fmoc removal by alternative bases
Authors: Martelli Giulia , Cantelmi Paolo , Palladino Chiara , Mattellone Alexia , Corbisiero Dario , Fantoni Tommaso , Tolomelli Alessandra , Macis Marco , Ricci Antonio , Cabri Walter , Ferrazzano Lucia
Published: September 2021

Solid Phase Peptide Synthesis (SPPS) is a key technology for the production of pharmaceutical grade peptides and the replacement of piperidine with alternative bases is a piece of the puzzle moving toward a greener technology.
Potassium permanganate oxidation as a carboxylation and defibrillation method for extracting cellulose nanofibrils to fabricate films with high transmittance and haze
Authors: Liu Yali , Zhang Sufeng , Lin Rui , Li Lei , Li Min , Du Min , Tang Ruihua
Published: September 2021

KMnO4 oxidation was used as a carboxylation and defibrillation method for extracting cellulose nanofibrils to further fabricate films with high transmittance and haze.
Dialdehyde xylan-based sustainable, stable, and catalytic liquid metal nano-inks
Authors: Hao Xiang , Li Nan , Wang Hairong , Jia Siyu , Liu Qiaoling , Peng Feng
Published: September 2021

Liquid-metal nano-inks stabilized by dialdehyde xylan are fabricated that exhibit low-cost, long-term stability, biocompatibility, and catalytic activity.
Provenancing of cement using elemental analyses and isotope techniques – the state-of-the-art and future perspectives
Authors: Kazlagić Anera , Vogl Jochen , Gluth Gregor J. G. , Stephan Dietmar
Published: September 2021

The use of elemental analyses and isotope techniques for cement provenancing are reviewed. Based on the currently available data and approaches from related fields, future perspectives and a combined approach for cement provenancing are outlined.
Automatic flow delay through passive wax valves for paper-based analytical devices
Authors: Meng Haixu , Chen Chang , Zhu Yonggang , Li Zhengtu , Ye Feng , Ho Joshua W. K. , Chen Huaying
Published: September 2021

This paper reports the numerical, mathematical, and experimental studies of flow delay through wax valves surrounded by PDMS walls on paper microfluidics.
Non-invasive and label-free identification of human natural killer cell subclasses by biophysical single-cell features in microfluidic flow
Authors: Dannhauser David , Rossi Domenico , Palatucci Anna Teresa , Rubino Valentina , Carriero Flavia , Ruggiero Giuseppina , Ripaldi Mimmo , Toriello Mario , Maisto Giovanna , Netti Paolo Antonio , Terrazzano Giuseppe , Causa Filippo
Published: September 2021

A label-free light scattering analysis together with a machine learning approach provide cellular distinction of immature regulatory NK CD56brightfrom mature cytotoxic NK CD56dim.
3D magnetically controlled spatiotemporal probing and actuation of collagen networks from a single cell perspective
Authors: Asgeirsson Daphne O. , Christiansen Michael G. , Valentin Thomas , Somm Luca , Mirkhani Nima , Nami Amin Hosseini , Hosseini Vahid , Schuerle Simone
Published: September 2021

Rod-shaped magnetic microprobes are employed to assess and actuate extracellular matrix models in 3D from the perspective of single cells. To achieve this, our method combines magnetic field control, physical modeling, and image analysis.
Rearrangements and reductive cleavage of 3a,6a-diaza-1,4-diphosphapentalenes
Authors: Panova Yulia S. , Khristolyubova Alexandra V. , Sushev Vyacheslav V. , Zolotareva Natalia V. , Baranov Evgeny V. , Fukin Georgy K. , Kornev Alexander N.
Published: September 2021

Interaction of 1,4-dichloro-3,6a-diaza-1,4-diphosphapentalenes with alkali metals leads to the cleavage of the N–N bond and the formation of isomeric heteropentalenes as intermediates, which further transform into aromatic 1,2,3-azadiphospholides.
A novel highly sensitive dual-channel chemical sensor for sequential recognition of Cu2+and CN−in aqueous media and its bioimaging applications in living cells
Authors: Xie Yong-Qiang , Zhang You-Ming , Li Zhao-Hui , Qi Xiao-Ni , Yao Hong , Shi Bing-Bing , Qu Wen-Juan , Wei Tai-Bao , Lin Qi
Published: September 2021

A simple and unique dual-channel chemical probe (DH) was designed and synthesized, which not only realized sequential recognition of Cu2+and CN−by colorimetric and fluorometric methods, but also realized fluorescence detection of CN−.
EE triple bonds (E = Group 13) promoted by charge transfer from alkali metals
Authors: Liu Yu-qian , Wang Meng-hui , Huang Runfeng , Zhao Lili , Cui Zhong-hua
Published: September 2021

Chemical bonding analysis shows that strong charge transfer arises from M4(M = Li and Na) motifs to E2(E = Group 13), further making an EE triple bond composed of two π bonds and one delocalized σ bond.
Synthesis, structures, and DFT analysis of gold complexes containing a thiosemicarbazone ligand
Authors: Mageed Ahmed Hassoon , Al-Ameed Karrar
Published: September 2021

A mixture of E,Z-thiosemicarbazone (TSC) allows the formation of two Au(i) complexes; the reaction of TSC with KAuCl4 yields two complexes in different solvents.
Facile synthesis of lactoferrin conjugated ultra small large pore silica nanoparticles for the treatment of glioblastoma
Authors: Janjua Taskeen Iqbal , Ahmed-Cox Aria , Meka Anand Kumar , Mansfeld Friederike M. , Forgham Helen , Ignacio Rosa Mistica C. , Cao Yuxue , McCarroll Joshua A. , Mazzieri Roberta , Kavallaris Maria , Popat Amirali
Published: September 2021

In this work, we successfully synthesise novel ultra-small (30 nm), large pore (7 nm) silica nanoparticles conjugated with lactoferrin a targeting ligand and demonstrate its utility for improving drug delivery across brain to treat Glioblastoma.
Glancing angle deposition of large-scale helical Si@Cu3Si nanorod arrays for high-performance anodes in rechargeable Li-ion batteries
Authors: Wang Hsiao-Chien , Hsu Chih-Ming , Gu Bingni , Chung Chia-Chen , Wu Shu-Chi , Ilango P. Robert , Huang Jian-Shiou , Yen Wen-Chun , Chueh Yu-Lun
Published: September 2021

Silicon (Si) anode materials have attracted substantial interest due to their high theoretical capacity.
The preparation, characterization and catalytic activity of Ni NPs supported on porous alginate-g-poly(p-styrene sulfonamide-co-acrylamide)
Authors: Alavinia Sedigheh , Ghorbani-Vaghei Ramin
Published: September 2021

Ni NPs supported on novel porous alginate-g-poly(p-styrene sulfonamide-co-acrylamide) was investigated for the synthesis of 1,3,4-oxadiazoles.
Facile preparation of Cu–Fe oxide nanoplates for ammonia borane decomposition and tandem nitroarene hydrogenation
Authors: Wang Guoqiang , Wang Chuanjun , Zhang Hao , Liu Youle , Xu Jing
Published: September 2021

CuFe oxide nanoplates were developed which displayed good activity and stability toward AB solvolysis. The material transformed to Cu/Fe2O3 while catalyzing AB reduction and in a tandem system reduced nitro compounds to amines in substantial yield.
Imidazolium based ionic liquid stabilized foams for conformance control: bulk and porous scale investigation
Authors: Sakthivel Sivabalan , Babu Salin Rahul
Published: September 2021

Ionic liquid aggregates at the gas–liquid interface.
Simultaneous determination of Avanafil and Dapoxetine in human plasma using liquid chromatography/tandem mass spectrometry (LC-MS/MS) based on a protein precipitation technique
Authors: Abou-Omar Mona N. , Annadi Abdelaziz M. , El Zahar Noha M. , Youssef Ahmed. O. , Amin Mohammed A. , Attia Mohamed S. , Mohamed Ekram H.
Published: September 2021

A rapid and selective LC-MS/MS method is described for the simultaneous assay of Avanafil and Dapoxetine in human plasma via a protein precipitation (PP) sample preparation technique.
Cooperative stabilisation of 14-3-3σ protein–protein interactions via covalent protein modification
Authors: Falcicchio Marta , Ward Jake A. , Chothia Sara Y. , Basran Jaswir , Mohindra Alisha , Macip Salvador , Roversi Pietro , Doveston Richard G.
Published: September 2021

The aminothiol WR-1065 covalently modifies 14-3-3σ to stabilse its interactions with p53 and ERα. It enhances the effect of fusicoccin A via a cooperative mechanism that leads to 14-3-3 partner-protein specific activty against cancer cells.
Tailoring the phase diagram of discotic mesogens
Authors: Morillo Neftalí , Martínez-Haya Bruno , Cuetos Alejandro
Published: September 2021

The computational modelling of discotic molecules is a central topic in colloid science that is key for the smart design of a broad range of modern functional materials.