bluuebunny/crossref_metadata_2025 huggingface dataset:
Host range, transmissibility and antigenicity of a pangolin coronavirus
Authors: Hou Yixuan J. , Chiba Shiho , Leist Sarah R. , Meganck Rita M. , Martinez David R. , Schäfer Alexandra , Catanzaro Nicholas J. , Sontake Vishwaraj , West Ande , Edwards Catlin E. , Yount Boyd , Lee Rhianna E. , Gallant Samuel C. , Zost Seth J. , Powers John , Adams Lily , Kong Edgar F. , Mattocks Melissa , Tata Aleksandra , Randell Scott H. , Tata Purushothama R. , Halfmann Peter , Crowe James E. , Kawaoka Yoshihiro , Baric Ralph S.
Published: September 2023

The pathogenic and cross-species transmission potential of SARS-CoV-2-related coronaviruses (CoVs) remain poorly characterized. Here we recovered a wild-type pangolin (Pg) CoV GD strain including derivatives encoding reporter genes using reverse genetics. In primary human cells, PgCoV replicated efficiently but with reduced fitness and showed less efficient transmission via airborne route compared with SARS-CoV-2 in hamsters. PgCoV was potently inhibited by US Food and Drug Administration approved drugs, and neutralized by COVID-19 patient sera and SARS-CoV-2 therapeutic antibodies in vitro. A pan-Sarbecovirus antibody and SARS-CoV-2 S2P recombinant protein vaccine protected BALB/c mice from PgCoV infection. In K18-hACE2 mice, PgCoV infection caused severe clinical disease, but mice were protected by a SARS-CoV-2 human antibody. Efficient PgCoV replication in primary human cells and hACE2 mice, coupled with a capacity for airborne spread, highlights an emergence potential. However, low competitive fitness, pre-immune humans and the benefit of COVID-19 countermeasures should impede its ability to spread globally in human populations.
A computational framework for the inference of protein complex remodeling from whole-proteome measurements
Authors: Buljan Marija , Banaei-Esfahani Amir , Blattmann Peter , Meier-Abt Fabienne , Shao Wenguang , Vitek Olga , Tang Hua , Aebersold Ruedi
Published: September 2023

Protein complexes are responsible for the enactment of most cellular functions. For the protein complex to form and function, its subunits often need to be present at defined quantitative ratios. Typically, global changes in protein complex composition are assessed with experimental approaches that tend to be time consuming. Here, we have developed a computational algorithm for the detection of altered protein complexes based on the systematic assessment of subunit ratios from quantitative proteomic measurements. We applied it to measurements from breast cancer cell lines and patient biopsies and were able to identify strong remodeling of HDAC2 epigenetic complexes in more aggressive forms of cancer. The presented algorithm is available as an R package and enables the inference of changes in protein complex states by extracting functionally relevant information from bottom-up proteomic datasets.
Relative attitude stability analysis of double satellite formation for gravity field exploration in space debris environment
Authors: Pan Baocai , Meng Yunhe
Published: September 2023

Spacecraft operating in low orbit are at risk of being hit by space debris. In the debris environment, the impact of debris is likely to cause the double satellite formation to exit science mode or even lead to the divergence of the control system, thus affecting the scientific exploration mission. In this paper, the attitude stability of the double satellite formation for gravity field in the near circular and polar orbit in the space debris environment is studied. Firstly, based on Lyapunov control and LQR, two sets of control models of stochastic collision for two satellites aligned with each other were proposed, and the actuators were modelled and assigned. Secondly, models of collision probability and momentum are developed. The distribution law of space debris is obtained according to the international common debris software. Meanwhile, probability density function of two independent collisions is gained. Finally, through Monte Carlo simulation and statistics, the changes of relative attitude and thrust torque are simulated when the satellite obtains the angular momentum for a short period of time due to being impacted by space debris. During the 10-year mission period, the number of times that the space debris impact makes the satellite attitude out of the science mode and the number of times that the control system diverges are obtained, which provides a reference for the normal manner of the double satellite formation for gravity field exploration.
Genomic characterization of rare earth binding by Shewanella oneidensis
Authors: Medin Sean , Schmitz Alexa M. , Pian Brooke , Mini Kuunemuebari , Reid Matthew C. , Holycross Megan , Gazel Esteban , Wu Mingming , Barstow Buz
Published: September 2023

Rare earth elements (REE) are essential ingredients of sustainable energy technologies, but separation of individual REE is one of the hardest problems in chemistry today. Biosorption, where molecules adsorb to the surface of biological materials, offers a sustainable alternative to environmentally harmful solvent extractions currently used for separation of rare earth elements (REE). The REE-biosorption capability of some microorganisms allows for REE separations that, under specialized conditions, are already competitive with solvent extractions, suggesting that genetic engineering could allow it to leapfrog existing technologies. To identify targets for genomic improvement we screened 3,373 mutants from the whole genome knockout collection of the known REE-biosorbing microorganism Shewanella oneidensis MR-1. We found 130 genes that increased biosorption of the middle REE europium, and 112 that reduced it. We verified biosorption changes from the screen for a mixed solution of three REE (La, Eu, Yb) using Inductively Coupled Plasma Mass Spectrometry (ICP-MS) in solution conditions with a range of ionic strengths and REE concentrations. We identified 18 gene ontologies and 13 gene operons that make up key systems that affect biosorption. We found, among other things, that disruptions of a key regulatory component of the arc system (hptA), which regulates cellular response to anoxic environments and polysaccharide biosynthesis related genes (wbpQ, wbnJ, SO_3183) consistently increase biosorption across all our solution conditions. Our largest total biosorption change comes from our SO_4685, a capsular polysaccharide (CPS) synthesis gene, disruption of which results in an up to 79% increase in biosorption; and nusA, a transcriptional termination/anti-termination protein, disruption of which results in an up to 35% decrease in biosorption. Knockouts of glnA, pyrD, and SO_3183 produce small but significant increases (≈ 1%) in relative biosorption affinity for ytterbium over lanthanum in multiple solution conditions tested, while many other genes we explored have more complex binding affinity changes. Modeling suggests that while these changes to lanthanide biosorption selectivity are small, they could already reduce the length of repeated enrichment process by up to 27%. This broad exploratory study begins to elucidate how genetics affect REE-biosorption by S. oneidensis, suggests new areas of investigation for better mechanistic understanding of the membrane chemistry involved in REE binding, and offer potential targets for improving biosorption and separation of REE by genetic engineering.
Modeling transformational policy pathways on low growth and negative growth scenarios to assess impacts on socioeconomic development and carbon emissions
Authors: Moyer Jonathan D.
Published: September 2023

Degrowth advocates argue for structural transformations in how economies and societies prioritize material wealth accumulation to reduce the negative effects of future anthropogenic climate change. Degrowth proponents argue that human economic activity could be lessened, and societies transformed to prioritize improved wellbeing, reducing the threat of climate change. This paper explores implications of alternative patterns of economic growth with transformational policy pathways (i.e., redistribution) to assess what effects economic growth and broader policies have on changing patterns of human development across both the Global North and South. Using the International Futures model, this article shows that negative growth and societal transformations in the Global North are possible without dramatically damaging long-term global socioeconomic development, though these interventions do not solve the global climate crisis, reducing future cumulative carbon emissions by 10.5% through 2100. On the other hand, a global negative growth scenario will significantly reduce future cumulative carbon emissions (45%) but also dramatically undermines the pursuit of global development goals, like the elimination of poverty. Even with global policies that significantly increase cash transfers to the poor and retired, dramatically improve income inequality, and eliminate military spending, the Global Negative Growth Big Push scenario leads to an increase of 15 percentage points in global extreme poverty by 2100.
Effects of iron-based phosphate binders on mortality and cardiovascular events in patients receiving maintenance dialysis
Authors: Tanaka Akihito , Sasaki Sho , Noma Hisashi , Wang Jui , Onishi Yoshihiro , Inaguma Daijo
Published: September 2023

Phosphate binders are the main treatment for hyperphosphatemia in patients with chronic kidney disease, and iron-based phosphate binders have been used with increasing frequency in recent years. This study examined the association of the use of iron-based, rather than non-iron-based, phosphate binders with the incidence of cardiovascular events, in a real-world setting. We used data from a cohort comprising representative adult patients on maintenance hemodialysis in Japan. The exposure of interest was the time-varying use of phosphate binders, classified into “iron-based”, “only non-iron-based”, and “no use”. The primary outcome was a composite of cardiovascular events and all-cause deaths. A marginal structural Cox regression model was used to deal with possible time-dependent confounding. Of the 2247 patients from 58 hemodialysis facilities, iron-based and only non-iron-based phosphate binders were used in 328 (15%) and 1360 (61%), respectively, at baseline. Hazard ratios (95% confidence intervals) for iron-based and non-iron-based phosphate binders versus no use of phosphate binders were 0.35 (0.24, 0.52) and 0.44 (0.33, 0.58), respectively. The hazard ratio for iron-based relative to non-iron-based phosphate binders was 0.81 (0.58, 1.13), which was not statistically significant. Further studies are warranted to elucidate whether the use of iron-based phosphate binders reduces the event rate.
Glucagon-like peptide-1 and glucagon-like peptide-2 regulation during human liver regeneration
Authors: Ammann Markus , Santol Jonas , Pereyra David , Kalchbrenner Tamara , Wuerger Tanja , Laengle Johannes , Smoot Rory L. , Hulla Wolfgang , Laengle Friedrich , Starlinger Patrick
Published: September 2023

Accumulating evidence suggests that metabolic demands of the regenerating liver are met via lipid metabolism and critical regulators of this process. As such, glucagon-like peptide-1 (GLP-1) and glucagon-like peptide-2 (GLP-2) critically affect hepatic regeneration in rodent models. The present study aimed to evaluate potential alterations and dynamics of circulating GLP-1 and GLP-2 in patients undergoing liver resections, focusing on post-hepatectomy liver failure (PHLF). GLP-1, GLP-2, Interleukin-6 (IL-6) and parameters of lipid metabolism were determined perioperatively in fasting plasma of 46 patients, who underwent liver resection. GLP-1 and GLP-2 demonstrated a rapid and consistently inverse time course during hepatic regeneration with a significant decrease of GLP-1 and increase of GLP-2 on POD1. Importantly, these postoperative dynamics were significantly more pronounced when PHLF occurred. Of note, the extent of resection or development of complications were not associated with these alterations. IL-6 mirrored the time course of GLP-2. Assessing the main degradation protein dipeptidyl peptidase 4 (DPP4) no significant association with either GLP-1 or -2 could be found. Additionally, in PHLF distinct postoperative declines in plasma lipid parameters were present and correlated with GLP-2 dynamics. Our data suggest dynamic inverse regulation of GLP-1 and GLP-2 during liver regeneration, rather caused by an increase in expression/release than by changes in degradation capacity and might be associated with inflammatory responses. Their close association with circulating markers of lipid metabolism and insufficient hepatic regeneration after liver surgery suggest a critical involvement during these processes in humans.
Phylogenetic diversity and functional potential of the microbial communities along the Bay of Bengal coast
Authors: Akter Salma , Rahman M. Shaminur , Ali Hazrat , Minch Benjamin , Mehzabin Kaniz , Siddique Md. Moradul , Galib Syed Md. , Yesmin Farida , Azmuda Nafisa , Adnan Nihad , Hasan Nur A. , Rahman Sabita Rezwana , Moniruzzaman Mohammad , Ahmed Md Firoz
Published: September 2023

The Bay of Bengal, the world's largest bay, is bordered by populous countries and rich in resources like fisheries, oil, gas, and minerals, while also hosting diverse marine ecosystems such as coral reefs, mangroves, and seagrass beds; regrettably, its microbial diversity and ecological significance have received limited research attention. Here, we present amplicon (16S and 18S) profiling and shotgun metagenomics data regarding microbial communities from BoB’s eastern coast, viz., Saint Martin and Cox’s Bazar, Bangladesh. From the 16S barcoding data, Proteobacteria appeared to be the dominant phylum in both locations, with Alteromonas, Methylophaga, Anaerospora, Marivita, and Vibrio dominating in Cox’s Bazar and Pseudoalteromonas, Nautella, Marinomonas, Vibrio, and Alteromonas dominating the Saint Martin site. From the 18S barcoding data, Ochrophyta, Chlorophyta, and Protalveolata appeared among the most abundant eukaryotic divisions in both locations, with significantly higher abundance of Choanoflagellida, Florideophycidae, and Dinoflagellata in Cox’s Bazar. The shotgun sequencing data reveals that in both locations, Alteromonas is the most prevalent bacterial genus, closely paralleling the dominance observed in the metabarcoding data, with Methylophaga in Cox’s Bazar and Vibrio in Saint Martin. Functional annotations revealed that the microbial communities in these samples harbor genes for biofilm formation, quorum sensing, xenobiotics degradation, antimicrobial resistance, and a variety of other processes. Together, these results provide the first molecular insight into the functional and phylogenetic diversity of microbes along the BoB coast of Bangladesh. This baseline understanding of microbial community structure and functional potential will be critical for assessing impacts of climate change, pollution, and other anthropogenic disturbances on this ecologically and economically vital bay.
Impact of beta-tricalcium phosphate on preventing tooth extraction-triggered bisphosphonate-related osteonecrosis of the jaw in rats
Authors: Funayama Naoki , Yagyuu Takahiro , Imada Mitsuhiko , Ueyama Yoshihiro , Nakagawa Yosuke , Kirita Tadaaki
Published: September 2023

Antiresorptive or antiangiogenic drugs can cause medication-related osteonecrosis of the jaw that is refractory. Bisphosphonate-related osteonecrosis of the jaw (BRONJ) may be caused by procedures such as tooth extraction damage the alveolar bone, release bisphosphonates (BPs) and impede healing. This study investigated strategies for BRONJ prevention and molecular mechanisms of its onset. We assessed the effectiveness of filling extraction sockets with beta-tricalcium phosphate (β-TCP). Rats were administered zoledronic acid (ZA) 1.2 mg/kg once per week for 2 weeks, and a molar was extracted. They were randomly assigned to the β-TCP group (bone defects filled with 0.01 g of β-TCP) or control group. Tissue content measurements indicated 2.2 ng of ZA per socket in the β-TCP group and 4.9 ng in the control group, confirming BP distribution and BP adsorption by β-TCP in vivo. At 4 weeks after extraction, the β-TCP group had normal mucosal coverage without inflammation. Moreover, at 8 weeks after extraction, enhanced bone healing, socket coverage, and new bone formation were observed in the β-TCP group. Connective tissue in the extraction sockets suggested that local increases in BP concentrations may suppress the local autophagy mechanisms involved in BRONJ. Filling extraction sockets with β-TCP may prevent BRONJ.
Intradiscal cement leakage (ICL) increases the stress on adjacent vertebrae after kyphoplasty for osteoporotic vertebra compression fracture (OVCF): a finite-element study
Authors: Meng Hai , Li Qiujun , Lin Jisheng , Yang Yong , Fei Qi
Published: September 2023

This study aimed to explore the biomechanical effects on adjacent vertebra of thoracolumbar Osteoporotic Vertebra Compression Fracture (OVCF) after Percutaneous Kyphoplasty (PKP) with intraoperative intradiscal cement leakage (ICL) by applying a Finite-Element Analysis. We collected pre- and post-operative computer tomography (CT) images of a 71-year-old female patient with single T12 OVCF, who underwent an intraoperative cement leakage into the T12–L1 disc. Three-dimensional finite element models of thoracolumbar spine (T10–L2) were built with the support of Materialise Interactive Medical Image Control System (MIMICS) and ABAQUS software. The stress on adjacent vertebrae and endplates under the uniform compressive pressure (0.3 MPa) and during different loading moments were analyzed. The three-dimensional finite element models reveal an asymmetrical distribution of von Mises stresses on the adjacent endplate unaffected by the surgical intervention. The maximum von Mises stress on adjacent vertebral bodies increased during different loading conditions, especially for lateral bending and rotation loading conditions, whereas the maximum von Mises stress on distal non-treated vertebrae decreased on anteflexion and backward extension loading conditions. Post-operative adjacent vertebra compression fractures after PKP with intraoperative intradiscal cement leakage (ICL) may be closely related to the biomechanical changes of adjacent vertebrae of thoracolumbar OVCF, and it may increase the risk of postoperative fracture.
Collaborative Intelligence to catalyze the digital transformation of healthcare
Authors: Bhatt Ami B. , Bae Jennifer
Published: September 2023

Collaborative intelligence reflects the promise and limits of leveraging artificial intelligence (AI) technologies in clinical care. It involves the use of advanced analytics and computing power with an understanding that humans bear responsibility for the accuracy, completeness and any inherent bias found in the training data. Clinicians benefit from using this technology to address increased complexity and information overload, support continuous care and optimized resource allocation, and to enact efforts to eradicate disparities in health care access and quality. This requires active clinician engagement with the technology, a general understanding of how the machine produced its insight, the limitations of the algorithms, and the need to screen datasets for bias. Importantly, by interacting, the clinician and the analytics will create trust based on the clinician’s critical thinking skills leveraged to discern value of machine outputs within clinical context. Utilization of collaborative intelligence should be staged with the level of understanding and evidence. It is particularly well suited to low-complexity non-urgent care and to identifying individuals at rising risk within a population. Clinician involvement in algorithm development and the amassing of evidence to support safety and efficacy will propel adoption. Utilization of collaborative intelligence represents the natural progression of health care innovation, and if thoughtfully constructed and equitably deployed, holds the promise to decrease clinician burden and improve access to care.
Comparative analysis of drug-salt-polymer interactions by experiment and molecular simulation improves biopharmaceutical performance
Authors: Mukesh Sumit , Mukherjee Goutam , Singh Ridhima , Steenbuck Nathan , Demidova Carolina , Joshi Prachi , Sangamwar Abhay T. , Wade Rebecca C.
Published: September 2023

The propensity of poorly water-soluble drugs to aggregate at supersaturation impedes their bioavailability. Supersaturated amorphous drug-salt-polymer systems provide an emergent approach to this problem. However, the effects of polymers on drug-drug interactions in aqueous phase are largely unexplored and it is unclear how to choose an optimal salt-polymer combination for a particular drug. Here, we describe a comparative experimental and computational characterization of amorphous solid dispersions containing the drug celecoxib, and a polymer, polyvinylpyrrolidone vinyl acetate (PVP-VA) or hydroxypropyl methylcellulose acetate succinate, with or without Na+/K+ salts. Classical models for drug-polymer interactions fail to identify the best drug-salt-polymer combination. In contrast, more stable drug-polymer interaction energies computed from molecular dynamics simulations correlate with prolonged stability of supersaturated amorphous drug-salt-polymer systems, along with better dissolution and pharmacokinetic profiles. The celecoxib-salt-PVP-VA formulations exhibit excellent biopharmaceutical performance, offering the prospect of a low-dosage regimen for this widely used anti-inflammatory, thereby increasing cost-effectiveness, and reducing side-effects.
The effect of environment on depressive symptoms in late adolescence and early adulthood: an exposome-wide association study and twin modeling
Authors: Wang Zhiyang , Zellers Stephanie , Whipp Alyce M. , Heinonen-Guzejev Marja , Foraster Maria , Júlvez Jordi , van Kamp Irene , Kaprio Jaakko
Published: September 2023

The exposome represents the totality of environmental effects, but systematic evaluation between it and depressive symptoms is scant. Here we sought to comprehensively identify the association of the exposome with depressive symptoms in late adolescence and early adulthood and determine genetic and environmental covariances between them. Based on the FinnTwin12 cohort (3,025 participants in young adulthood and 4,127 at age 17), the exposome-wide association study (ExWAS) design was used to identify significant exposures from 12 domains. Bivariate Cholesky twin models were fitted to an exposome score and depressive symptoms. In ExWASes, 29 and 46 exposures were significantly associated with depressive symptoms in young adulthood and at age 17, respectively, and familial exposures were the most influential. Twin models indicated considerable genetic and environmental covariances between the exposome score and depressive symptoms with sex differences. The findings underscore the systematic approach of the exposome and the consideration of relevant genetic effects.
Optical photothermal infrared spectroscopy and discrete wavenumber imaging for high content screening of single cells
Authors: Shaik Tanveer Ahmed , Ramoji Anuradha , Milis Nils , Popp Jürgen , Krafft Christoph
Published: September 2023

Optical-photothermal infrared spectra and discrete wavenumber images of single cells in an aqueous buffer were collected from six cell types. Classification models were trained and validated based on 7895 spectra from 1579 cells.
Biomarkers and optical based biosensors in cardiac disease detection: early and accurate diagnosis
Authors: Nejati-Koshki Kazem , Fathi Farzaneh , Arabzadeh AmirAhmad , Mohammadzadeh Alireza
Published: September 2023

Rapid and precise detection methods for the early-stage detection of cardiovascular irregularities are crucial to stopping and reducing their development.
Microneedle systems: cell, exosome, and nucleic acid based strategies
Authors: Zhang Shufei , Yang Lian , Liu Jianfeng , Li Hanyue , Hong Shasha , Hong Li
Published: September 2023

Cells, exosomes, and nucleic acids play crucial roles in biomedical engineering, holding substantial clinical potential.
Improving the cycling stability of LiNi0.8Co0.1Mn0.1O2 by boron doping to inhibit Li/Ni mixing
Authors: Hu Ziru , Duan Donghong , Wang Haorui , Xu Shoudong , Chen Liang , Zhang Ding
Published: September 2023

Boron-doped LiNi0.8Co0.1Mn0.1O2 effectively reduces Li/Ni mixing and exhibits excellent cycling stability at 50 °C.
Site-selective ring opening of bicyclo[n.1.0]alkanols: an Fe(ii)-catalyzed 1,6-conjugate addition to p-quinone methides
Authors: Jha Neha , Mondal Subhadip , Kapur Manmohan
Published: September 2023

An Fe(ii)-catalyzed site-selective ring opening of bicyclo[n.1.0]alkanols and their 1,6-conjugate addition is described herein. Tertiary carbon centers with varying carbocyclic appendages are achieved in excellent yields and substrate specificity.
Energy-entropy multiscale cell correlation method to predict toluene–water log P in the SAMPL9 challenge
Authors: Ali Hafiz Saqib , Henchman Richard H
Published: September 2023

The energy-entropy multiscale cell correlation (EE-MCC) method is used to calculate toluene–water log P values of the 16 drug molecules in the SAMPL9 physical properties challenge.
Advances in photothermal regulation strategies: from efficient solar heating to daytime passive cooling
Authors: Zhu Liangliang , Tian Liang , Jiang Siyi , Han Lihua , Liang Yunzheng , Li Qing , Chen Su
Published: September 2023

This review provides a comprehensive overview of photothermal regulation strategies from fundamentals, criteria, and advanced materials to emerging applications.
Advances and opportunities in Group 15 porphyrin chemistry
Authors: Poddutoori Prashanth K.
Published: September 2023

The article summarizes recent advances in Group 15 porphyrin chemistry and attempts to unravel the tremendous opportunities of these remarkable porphyrins.
Comparative study of different particle sizes of added olive leaves for the content of target polyphenols in virgin olive oil
Authors: Markhali Fereshteh Safarzadeh , Teixeira José A.
Published: September 2023

This figure highlights the most important findings of this study. The addition of dry ground olive leaves with 0.3 mm particle size prior to a short malaxation, significantly proved useful for increasing polyphenolic content and antioxidant capacity of the resulting virgin olive oil.
Egg white protein hydrolysate decreased blood pressure via the competing endogenous RNA regulatory networks in female spontaneously hypertensive rats
Authors: Liao Wang , Cao Xinyi , Yu Tingqing , Lu Kun , Xia Hui , Wang Shaokang , Sun Guiju , Yu Evan Yiwen
Published: September 2023

The present study found that the hypotensive of egg white protein hydrolysate in female spontaneously hypertensive rats was executed via regulating the competing endogenous RNA regulatory network, which provides novel insights into the mechanisms of food protein-derived antihypertensive peptides.
A monolithic microfluidic probe for ambient mass spectrometry imaging of biological tissues
Authors: Jiang Li-Xue , Polack Matthias , Li Xiangtang , Yang Manxi , Belder Detlev , Laskin Julia
Published: September 2023

Novel laser-assisted etching of a fused silica microfluidic probe for liquid extraction-based ambient mass spectrometry imaging.
Discovery of aurones bearing two amine functionalities as SHIP2 inhibitors with insulin-sensitizing effect in rat myotubes
Authors: Lim Phei Ching , Yap Beow Keat , Tay Yi Juin , Hanapi Nur Aziah , Yusof Siti Rafidah , Lee Chong-Yew
Published: September 2023

An aurone bearing two amine functionalities 12a is a micromolar SHIP2 inhibitor with glucose uptake-enhancing property in rat myotubes. 12a showed good permeability across the Caco-2 cell monolayer indicating its potential as an oral insulin sensitizer.
Touching the density limits of energetic materials by molecular design
Authors: Li Yunlu , Wang Xinzhong , Xue Mei
Published: September 2023

We have designed a new type of caged energetic materials whose energy and safety properties have been determined using theoretical calculations.
Structural diversity of three new Co(ii)-based MOFs as a UV light-driven photocatalyst: photocatalytic performance
Authors: Yan Mei-Hua , Ray Manaswini , Wang Jun , Lu Lu , Zhang Wei , Muddassir Mohd. , Mohanty Aurobinda
Published: September 2023

The incremental use of herbicides is now posing a pollution problem in aquatic systems.
Facile synthesis of a medium-entropy CoNiFe subacetate nanoprism for high efficiency oxygen evolution reaction
Authors: Chen Junyan , Xu Junlong , Yao Yingying , Cui Siwen , Chen Siru
Published: September 2023

A one-step synthesis strategy was developed to synthesize a medium-entropy CoNiFe subacetate nanoprism, and the catalyst exhibited good catalytic performance for the oxygen evolution reaction.
Low-power microwaves: a cell-compatible physical treatment to enhance the mechanical properties of self-assembling peptides
Authors: Ciulla Maria Gessica , Marchini Amanda , Gazzola Jacopo , Sambrotta Manuel , Gelain Fabrizio
Published: September 2023

Low-power microwaves increase the stiffness, resilience and β-structuration of different SAPs. This green protocol does not affect SAP biomimetic properties and it can be applied to SAPs previously seeded with living human neural stem cells.
A kinetics study of copper-catalysed click reactions in ionic liquids
Authors: Sloboda Diana , Weber Cameron C. , Bakis Eduards
Published: September 2023

In this study, we discovered that both the structure of the ionic liquid and the catalyst exert a significant influence on the copper(i)-catalyzed azide–alkyne cycloaddition reaction rate.
Visible-light-promoted organic-dye-catalyzed sulfonylation/cyclization to access indolo[2,1-a]isoquinoline derivatives
Authors: Tang Yucai , Duan Jinglin , Yang Biyu , He Yupeng , Du Changyuan , Zhang Xiangyang
Published: September 2023

An efficient visible-light-promoted organic-dye-catalyzed radical cascade cyclization was developed for the rapid synthesis of sulfonyl-substituted indolo[2,1-a]isoquinolines and benzimidazo[2,1-a]isoquinolin-6(5H)-ones.
Amphiphilic oligo(2-ethyl-2-oxazoline)s via straightforward synthesis and their self-assembly behaviour
Authors: Lefley James , Varanaraja Zivani , Drain Ben , Huband Steven , Beament James , Becer C. Remzi
Published: September 2023

One-pot synthesis of dodecylthiol-endcapped oligo(2-ethyl-2-oxazoline)s via direct endcapping and thiol-yne click chemistry enables mono- and di-functionalized PEtOx amphiphiles to self-assemble into encapulating micelles.
A superhydrophilic self-supported nickel/terbium oxide electrode for the alkaline hydrogen evolution reaction at high current density
Authors: Qiu Zining , Yang Xiaodan , Ni Bowen , Liu Jiarui , Sun Hongming , Chen Jing , Li Cheng-Peng , Du Miao
Published: September 2023

The oxophilic Tb2O3 promotes the dissociation of water and optimizes the hydrogen adsorption energy of metal Ni, synergistically accelerating the overall HER kinetics of Ni/Tb2O3.
Nickel-catalyzed reductive coupling of nitroarenes and phosphine oxides to access phosphinic amides
Authors: Liu Meixia , Hu Huimin , Sun Runbo , Li Haoyuan , Ding Anjun , Liu Xiaoyong , Fu Zhengjiang , Guo Shengmei , Cai Hu
Published: September 2023

We report a nickel-catalyzed reductive cross-coupling between readily available nitroarenes and phosphine oxides to access phosphinic amides.
Radical cascade cyclization of 1,n-enynes under photo/electrochemical conditions
Authors: Cai Zhenzhi , Trienes Sven , Liu Kairui , Ackermann Lutz , Zhang Yan
Published: September 2023

During the past decade, photo- and electrochemical reactions proceeding via single-electron-transfer (SET) triggered radical pathways have emerged as an indispensable strategy for the efficient formation of chemical bonds.
Asterarcys quadricellulare algae-mediated copper oxide nanoparticles as a robust and recyclable catalyst for the degradation of noxious dyes from wastewater
Authors: Khandelwal Manisha , Choudhary Sunita , Harish  , Kumawat Ashok , Misra Kamakhya Prakash , Rathore Devendra Singh , Khangarot Rama Kanwar
Published: September 2023

The present article explores the synthesis of copper oxide nanoparticles (CuO NPs) utilizing Asterarcys quadricellulare algal extract and examines the effect of various reaction parameters on the size and morphology of the nanoparticles.
Effect of trifluoroacetic acid on InP/ZnSe/ZnS quantum dots: mimicking the surface trap and their effects on the photophysical properties
Authors: Sung Young Mo , Kim Tae-Gon , Yun Dong-Jin , Chae Byeong Gyu , Park Hyokeun , Lee Hyo Sug , Kim Jung-Hwa , Jun Shinae , Sul Soohwan
Published: September 2023

Understanding the precise effects of defects on the photophysical properties of quantum dots (QDs) is essential to their development with near-unity luminescence.
Correction: Improving time-resolution and sensitivity of in situ X-ray photoelectron spectroscopy of a powder catalyst by modulated excitation
Authors: Roger M. , Artiglia L. , Boucly A. , Buttignol F. , Agote-Arán M. , van Bokhoven J. A. , Kröcher O. , Ferri D.
Published: September 2023

Correction for ‘Improving time-resolution and sensitivity of in situ X-ray photoelectron spectroscopy of a powder catalyst by modulated excitation’ by M. Roger et al., Chem. Sci., 2023, 14, 7482–7491, https://doi.org/10.1039/D3SC01274C.
Vorticity phase separation and defect lattices in the isotropic phase of active liquid crystals
Authors: Caballero Fernando , You Zhihong , Marchetti M. Cristina
Published: September 2023

We use numerical simulations and linear stability analysis to study the emergent vortex lattices in the isotropic regime of an active liquid crystal.
New quasiperiodic structures in nematic liquid crystals
Authors: Melnyk Olha , Jones Reed , Macêdo Rair , Camley Robert E.
Published: September 2023

We study domain wall formation in liquid crystal structures horizontally biased by two electrodes in the same plane. The upper panel shows a zigzag domain wall, while the lower panels depict the evolving temporal changes in the domain wall structure.
A DPD model of soft spheres with waterlike anomalies and poly(a)morphism
Authors: Bordin José Rafael
Published: September 2023

In this work, a simple DPD model is proposed capable of reproducing the polymorphism, polyamorphism, and anomalies of water.
Multi-objective collaborative design optimized highly efficient energy capacitive lead-free relaxor ferroelectrics
Authors: Lin Long , Li Chongyang , Zhang Yibo , Bai Wangfeng , Wu Shiting , Yuan Yongjun , Li Wei , Zhai Jiwei
Published: September 2023

Highly efficient capacitive ESP with a high Wrec (6.82 J cm−3) and η (90%), concurrent with an ultrahigh Wrec/Eb of ∼0.01624 μC cm−2, as well as superior stability and charge/discharge performance are gained via multi-objective collaboration design.
Regulating the weak solvation structure in electrolyte for high-rate Li-metal batteries at low temperature
Authors: Yu Hao , Wang Weihao , Zhang Youquan , Chen Yuejiao , Chen Libao , Zhou Liangjun , Wei Weifeng
Published: September 2023

Electrolyte with weak solvation structure has been designed by introducing isoxazole. Weak Li+-solvent interaction and fast de-solvation is benefited to form stable SEI and uniform Li deposition, allowing the cell to achieve high capacity of 118.4 mA h g−1 and stable cyclability at −40 °C and 2C.
Atomistic structural engineering of conjugated organic polymer cathodes for high-performance Li-organic batteries
Authors: Li Yuke , Ding Yijiao , Wu Juncheng , Wang Yu , Chen Lei , Jin Yanxian , Zhang Li , Ren Shi-Bin , Han De-Man
Published: September 2023

Four novel conjugated pyrene-4,5,9,10-tetraone (PTO)-based polymers with different aryl derivatives as linking units were prepared to explore the effect of electronic structures on the electrochemical properties of lithium-ion batteries (LIBs).
Synthesis, characterization & catalysis of ITQ 2D metal–organic frameworks and spectroscopic & photodynamic properties of their composites with organic dyes
Authors: Gutiérrez Mario , Díaz Urbano , Cohen Boiko , Douhal Abderrazzak
Published: September 2023

We provide a detailed review of 2D-ITQ-MOFs, novel 2D hybrid materials, which is focused on their synthesis, specific catalytic applications and photophysical properties of composites with different luminescent dyes.
Insights into the photovoltaic mechanism of organic photovoltaics under solar and artificial light
Authors: Huang Yu-Ching , Li Chia-Feng
Published: September 2023

The mechanism of OPVs based on fullerene and non-fullerene acceptors under solar and artificial light.
An efficient and recyclable Ni2P–Co2P/ZrO2/C nanofiber photocatalyst for the conversion of plastic waste into H2 and valuable chemicals
Authors: Qu Wenbin , Qi Xueyang , Peng Guixiang , Wang Minchao , Song Lixin , Du Pingfan , Xiong Jie
Published: September 2023

Transformation of PET waste using a Ni2P–Co2P/ZrO2/C NF photocatalyst in aqueous medium.
Enhancing optical, dielectric, and thermal properties of bio-based polyimides incorporating isomannide with a bent and sterically constrained conformation
Authors: Sawada Ririka , Ando Shinji
Published: September 2023

The optical, dielectric, and thermal properties of semi-alicyclic polyimides containing bio-based isosorbide moiety in the main chain were remarkably enhanced by incorporating 10–30 mol% of sterically constrained isomannide moiety.
Functional annotation of haloacid dehalogenase superfamily structural genomics proteins
Authors: Pathira Kankanamge Lakindu S. , Ruffner Lydia A. , Touch Mong Mary , Pina Manuel , Beuning Penny J. , Ondrechen Mary Jo
Published: September 2023

Haloacid dehalogenases (HAD) are members of a large superfamily that includes many Structural Genomics proteins with poorly characterized functionality. This superfamily consists of multiple types of enzymes that can act as sugar phosphatases, haloacid dehalogenases, phosphonoacetaldehyde hydrolases, ATPases, or phosphate monoesterases. Here, we report on predicted functional annotations and experimental testing by direct biochemical assay for Structural Genomics proteins from the HAD superfamily. To characterize the functions of HAD superfamily members, nine representative HAD proteins and 21 structural genomics proteins are analyzed. Using techniques based on computed chemical and electrostatic properties of individual amino acids, the functions of five structural genomics proteins from the HAD superfamily are predicted and validated by biochemical assays. A dehalogenase-like hydrolase, RSc1362 (Uniprot Q8XZN3, PDB 3UMB) is predicted to be a dehalogenase and dehalogenase activity is confirmed experimentally. Four proteins predicted to be sugar phosphatases are characterized as follows: a sugar phosphatase from Thermophilus volcanium (Uniprot Q978Y6) with trehalose-6-phosphate phosphatase and fructose-6-phosphate phosphatase activity; haloacid dehalogenase-like hydrolase from Bacteroides thetaiotaomicron (Uniprot Q8A2F3; PDB 3NIW) with fructose-6-phosphate phosphatase and sucrose-6-phosphate phosphatase activity; putative phosphatase from Eubacterium rectale (Uniprot D0VWU2; PDB 3DAO) as a sucrose-6-phosphate phosphatase; and hypothetical protein from Geobacillus kaustophilus (Uniprot Q5L139; PDB 2PQ0) as a fructose-6-phosphate phosphatase. Most of these sugar phosphatases showed some substrate promiscuity.
Developing high-affinity, oxygen-insensitive [NiFe]-hydrogenases as biocatalysts for energy conversion
Authors: Greening Chris , Kropp Ashleigh , Vincent Kylie , Grinter Rhys
Published: September 2023

The splitting of hydrogen (H2) is an energy-yielding process, which is important for both biological systems and as a means of providing green energy. In biology, this reaction is mediated by enzymes called hydrogenases, which utilise complex nickel and iron cofactors to split H2 and transfer the resulting electrons to an electron-acceptor. These [NiFe]-hydrogenases have received considerable attention as catalysts in fuel cells, which utilise H2 to produce electrical current. [NiFe]-hydrogenases are a promising alternative to the platinum-based catalysts that currently predominate in fuel cells due to the abundance of nickel and iron, and the resistance of some family members to inhibition by gases, including carbon monoxide, which rapidly poison platinum-based catalysts. However, the majority of characterised [NiFe]-hydrogenases are inhibited by oxygen (O2), limiting their activity and stability. We recently reported the isolation and characterisation of the [NiFe]-hydrogenase Huc from Mycobacterium smegmatis, which is insensitive to inhibition by O2 and has an extremely high affinity, making it capable of oxidising H2 in air to below atmospheric concentrations. These properties make Huc a promising candidate for the development of enzyme-based fuel cells (EBFCs), which utilise H2 at low concentrations and in impure gas mixtures. In this review, we aim to provide context for the use of Huc for this purpose by discussing the advantages of [NiFe]-hydrogenases as catalysts and their deployment in fuel cells. We also address the challenges associated with using [NiFe]-hydrogenases for this purpose, and how these might be overcome to develop EBFCs that can be deployed at scale.
Planets around evolved intermediate-mass stars
Authors: Delgado Mena E. , Gomes da Silva J. , Faria J. P. , Santos N. C. , Martins J. H. , Tsantaki M. , Mortier A. , Sousa S. G. , Lovis C.
Published: September 2023

Context. We carried out a long-term campaign spanning 17 year to obtain high-precision radial velocities (RVs) with the HARPS spectrograph for a large sample of evolved stars in open clusters.

Aims. The aim of this work is to search for planets around evolved stars, with a special focus on stars more massive than 2 M⊙ in light of previous findings that show a drop in planet occurrence around stars above this mass.

Methods. We used kima – a package for Bayesian modelling of RV and activity data with Gaussian process capability and Nested sampling for model comparison – to find the Keplerian orbits most capable of explaining the periodic signals observed in RV data, which have semiamplitudes of between 75 and 500 m s−1. We also studied the variation of stellar activity indicators and photometry in order to discard stellar signals mimicking the presence of planets.

Results. We present a planet candidate in the open cluster NGC 3680 that orbits the 1.64 M⊙ star No. 41. The planet has a minimum mass of 5.13 MJ and a period of 1155 days. We also present periodic and large-amplitude RV signals of probable stellar origin in two more massive stars (5.84 and 3.05 M⊙ in the clusters NGC 2345 and NGC 3532). Finally, using new data, we revise the RV signals of the three stars analysed in our previous paper. We confirm the stellar origin of the signals observed in NGC 2423 No. 3 and NGC 4349 No. 127. On the other hand, the new data collected for IC4651 No. 9122 (1.79 M⊙) seem to support the presence of a bona fide planet of 6.22 MJ at a period of 744 days, although more data will be needed to discard a possible correlation with the CCF-FWHM.

Conclusions. The targets presented in this work showcase the difficulties in interpreting RV data for evolved massive stars. The use of several activity indicators (CCF-FWHM, CCF-BIS, Hα), photometry, and long-term observations (covering several orbital and stellar rotational periods) is required to discern the true nature of the signals. However, in some cases, all this information is insufficient, and the inclusion of additional data – such as the determination of magnetic field variability or RV points in the near-infrared – will be necessary to identify the nature of the discovered signals.
Observing gravitational redshift with X-ray emission in galaxy clusters withAthenaX-IFU
Authors: Molin A. , Clerc N. , Pointecouteau E. , Pajot F. , Cucchetti E.
Published: September 2023

Context.The Doppler shift predicted by general relativity for light escaping a gravitational potential has been observed on Earth as well as in the direction of various stars and galaxy clusters at optical wavelengths.

Aims.Observing the gravitational redshift in the X-ray band within galaxy clusters could provide information on their properties and, in particular, their gravitational potential. We present a feasibility study of such a measurement, using the capabilities of the next-generation European X-ray observatoryAthena.

Methods.We used a simple generalized Navarro–Frenk–White potential model along with aβ-model for the density of baryonic matter, which sets the emission to provide an estimation of the observed redshift in the simplest of cases. We generated mock observations with theAthenaX-ray Integral Field Unit (X-IFU) for a nearby massive cluster, while seeking to recover the gravitational redshift along with other properties of the toy model cluster.

Results.We investigated the observability of the gravitational redshift in an idealized test case of a nearby massive cluster with theAthenaX-IFU instrument, as well as its use in probing the properties of the potential well. We were also able to constrain the mass to a ∼20% level of precision and the cosmological redshift to less than ∼1%, within a simplified and idealized observational framework. More refined simulations accounting for further effects such as the internal gas motions and the actual shape of the potential well are required to fully investigate the feasibility of measuring the gravitational redshift for a single target or statistically over a sample of galaxy clusters.