bluuebunny/crossref_metadata_2025 huggingface dataset:
On good encodings for quantum annealer and digital optimization solvers
Authors: Ceselli Alberto , Premoli Marco
Published: April 2023

Several optimization solvers inspired by quantum annealing have been recently developed, either running on actual quantum hardware or simulating it on traditional digital computers. Industry and academics look at their potential in solving hard combinatorial optimization problems. Formally, they provide heuristic solutions for Ising models, which are equivalent to quadratic unconstrained binary optimization (QUBO). Constraints on solutions feasibility need to be properly encoded. We experiment on different ways of performing such an encoding. As benchmark we consider the cardinality constrained quadratic knapsack problem (CQKP), a minimal extension of QUBO with one inequality and one equality constraint. We consider different strategies of constraints penalization and variables encoding. We compare three QUBO solvers: quantum annealing on quantum hardware (D-Wave Advantage), probabilistic algorithms on digital hardware and mathematical programming solvers. We analyze their QUBO resolution quality and time, and the persistence values extracted in the quantum annealing sampling process. Our results show that a linear penalization of CQKP inequality improves current best practice. Furthermore, using such a linear penalization, persistence values produced by quantum hardware in a generic way allow to match a specific CQKP metric from literature. They are therefore suitable for general purpose variable fixing in core algorithms for combinatorial optimization.
Survival strategies of artificial active agents
Authors: Zanovello Luigi , Löffler Richard J. G. , Caraglio Michele , Franosch Thomas , Hanczyc Martin M. , Faccioli Pietro
Published: April 2023

Artificial cells can be engineered to display dynamics sharing remarkable features in common with the survival behavior of living organisms. In particular, such active systems can respond to stimuli provided by the environment and undertake specific displacements to remain out of equilibrium, e.g. by moving towards regions with higher fuel concentration. In spite of the intense experimental activity aiming at investigating this fascinating behavior, a rigorous definition and characterization of such “survival strategies” from a statistical physics perspective is still missing. In this work, we take a first step in this direction by adapting and applying to active systems the theoretical framework of Transition Path Theory, which was originally introduced to investigate rare thermally activated transitions in passive systems. We perform experiments on camphor disks navigating Petri dishes and perform simulations in the paradigmatic active Brownian particle model to show how the notions of transition probability density and committor function provide the pivotal concepts to identify survival strategies, improve modeling, and obtain and validate experimentally testable predictions. The definition of survival in these artificial systems paves the way to move beyond simple observation and to formally characterize, design and predict complex life-like behaviors.
Prediction of anti-vascular endothelial growth factor agent-specific treatment outcomes in neovascular age-related macular degeneration using a generative adversarial network
Authors: Moon Sehwan , Lee Youngsuk , Hwang Jeongyoung , Kim Chul Gu , Kim Jong Woo , Yoon Won Tae , Kim Jae Hui
Published: April 2023

To develop an artificial intelligence (AI) model that predicts anti-vascular endothelial growth factor (VEGF) agent-specific anatomical treatment outcomes in neovascular age-related macular degeneration (AMD), thereby assisting clinicians in selecting the most suitable anti-VEGF agent for each patient. This retrospective study included patients diagnosed with neovascular AMD who received three loading injections of either ranibizumab or aflibercept. Training was performed using optical coherence tomography (OCT) images with an attention generative adversarial network (GAN) model. To test the performance of the AI model, the sensitivity and specificity to predict the presence of retinal fluid after treatment were calculated for the AI model, an experienced (Examiner 1), and a less experienced (Examiner 2) human examiners. A total of 1684 OCT images from 842 patients (419 treated with ranibizumab and 423 treated with aflibercept) were used as the training set. Testing was performed using images from 98 patients. In patients treated with ranibizumab, the sensitivity and specificity, respectively, were 0.615 and 0.667 for the AI model, 0.385 and 0.861 for Examiner 1, and 0.231 and 0.806 for Examiner 2. In patients treated with aflibercept, the sensitivity and specificity, respectively, were 0.857 and 0.881 for the AI model, 0.429 and 0.976 for Examiner 1, and 0.429 and 0.857 for Examiner 2. In 18.5% of cases, the fluid status of synthetic posttreatment images differed between ranibizumab and aflibercept. The AI model using GAN might predict anti-VEGF agent-specific short-term treatment outcomes with relatively higher sensitivity than human examiners. Additionally, there was a difference in the efficacy in fluid resolution between the anti-VEGF agents. These results suggest the potential of AI in personalized medicine for patients with neovascular AMD.
The Swiss chiropractic practice-based research network: a population-based cross-sectional study to inform future musculoskeletal research
Authors: Lalji Rahim , Hofstetter Léonie , Kongsted Alice , von Wyl Viktor , Puhan Milo A. , Hincapié Cesar A.
Published: April 2023

The Swiss chiropractic practice-based research network (PBRN) is a nationwide project developed in collaboration with patients, clinicians, and academic stakeholders to advance musculoskeletal epidemiologic research. The aim of this study was to describe the clinician population recruited and representativeness of this PBRN to inform future collaboration. A population-based cross-sectional study was performed. PBRN clinician characteristics were described and factors related to motivation (operationalised as VAS score ≥ 70) to participate in a subsequent patient cohort pilot study were assessed. Among 326 eligible chiropractors, 152 enrolled in the PBRN (47% participation). The PBRN was representative of the larger Swiss chiropractic population with regards to age, language, and geographic distribution. Of those enrolled, 39% were motivated to participate in a nested patient cohort pilot study. Motivation was associated with age 40 years or older versus 39 years or younger (OR 2.3, 95% CI 1.0–5.2), and with a moderate clinic size (OR 2.4, 95% CI 1.1–5.7) or large clinic size (OR 2.8, 95% CI 1.0–7.8) versus solo practice. The Swiss chiropractic PBRN has enrolled almost half of all Swiss chiropractors and has potential to facilitate collaborative practice-based research to improve musculoskeletal health care quality.

Trial registration: Swiss chiropractic PBRN (ClinicalTrials.gov identifier: NCT05046249); Swiss chiropractic cohort (Swiss ChiCo) pilot study (ClinicalTrials.gov identifier: NCT05116020).
Counter-gradient variation and the expensive tissue hypothesis explain parallel brain size reductions at high elevation in cricetid and murid rodents
Authors: Nengovhela Aluwani , Ivy Catherine M. , Scott Graham R. , Denys Christiane , Taylor Peter J.
Published: April 2023

To better understand functional morphological adaptations to high elevation (> 3000 m above sea level) life in both North American and African mountain-associated rodents, we used microCT scanning to acquire 3D images and a 3D morphometric approach to calculate endocranial volumes and skull lengths. This was done on 113 crania of low-elevation and high-elevation populations in species of North American cricetid mice (two Peromyscus species, n = 53), and African murid rodents of two tribes, Otomyini (five species, n = 49) and Praomyini (four species, n = 11). We tested two distinct hypotheses for how endocranial volume might vary in high-elevation populations: the expensive tissue hypothesis, which predicts that brain and endocranial volumes will be reduced to lessen the costs of growing and maintaining a large brain; and the brain-swelling hypothesis, which predicts that endocranial volumes will be increased either as a direct phenotypic effect or as an adaptation to accommodate brain swelling and thus minimize pathological symptoms of altitude sickness. After correcting for general allometric variation in cranial size, we found that in both North American Peromyscus mice and African laminate-toothed (Otomys) rats, highland rodents had smaller endocranial volumes than lower-elevation rodents, consistent with the expensive tissue hypothesis. In the former group, Peromyscus mice, crania were obtained not just from wild-caught mice from high and low elevations but also from those bred in common-garden laboratory conditions from parents caught from either high or low elevations. Our results in these mice showed that brain size responses to elevation might have a strong genetic basis, which counters an opposite but weaker environmental effect on brain volume. These results potentially suggest that selection may act to reduce brain volume across small mammals at high elevations but further experiments are needed to assess the generality of this conclusion and the nature of underlying mechanisms.
Inference of transcriptome signatures of Escherichia coli in long-term stationary phase
Authors: Takano Sotaro , Takahashi Hiromi , Yama Yoshie , Miyazaki Ryo , Furusawa Chikara , Tsuru Saburo
Published: April 2023

“Non-growing” is a dominant life form of microorganisms in nature, where available nutrients and resources are limited. In laboratory culture systems, Escherichia coli can survive for years under starvation, denoted as long-term stationary phase, where a small fraction of cells manages to survive by recycling resources released from nonviable cells. Although the physiology by which viable cells in long-term stationary phase adapt to prolonged starvation is of great interest, their genome-wide response has not been fully understood. In this study, we analyzed transcriptional profiles of cells exposed to the supernatant of 30-day long-term stationary phase culture and found that their transcriptome profiles displayed several similar responses to those of cells in the 16-h short-term stationary phase. Nevertheless, our results revealed that cells in long-term stationary phase supernatant exhibit higher expressions of stress-response genes such as phage shock proteins (psp), and lower expressions of growth-related genes such as ribosomal proteins than those in the short-term stationary phase. We confirmed that the mutant lacking the psp operon showed lower survival and growth rate in the long-term stationary phase culture. This study identified transcriptional responses for stress-resistant physiology in the long-term stationary phase environment.
Estimating infection fatality risk and ascertainment bias of COVID-19 in Osaka, Japan from February 2020 to January 2022
Authors: Zhang Tong , Nishiura Hiroshi
Published: April 2023

The present study aimed to estimate the infection fatality risk (IFR) and ascertainment bias of SARS-CoV-2 for six epidemic waves in Japan from February 2020 to January 2022. We used two types of datasets: (i) surveillance-based datasets containing the cumulative numbers of confirmed cases and deaths in each epidemic wave and (ii) seroepidemiological datasets conducted in a serial cross-sectional manner. Smoothing spline function was employed to reconstruct the age-specific cumulative incidence of infection. We found that IFR was highest during the first wave, and the second highest during the fourth wave, caused by the Alpha variant. Once vaccination became widespread, IFR decreased considerably among adults aged 40 years plus during the fifth wave caused by the Delta variant, although the epidemic size of fifth wave was the largest before the Omicron variant emerged. We also found that ascertainment bias was relatively high during the first and second waves and, notably, RT-PCR testing capacity during these early periods was limited. Improvements in the ascertainment were seen during the third and fourth waves. Once the Omicron variant began spreading, IFR diminished while ascertainment bias was considerably elevated.
Seasonal changes in photoperiod and temperature lead to changes in cuticular hydrocarbon profiles and affect mating success in Drosophila suzukii
Authors: Kárpáti Zsolt , Deutsch Ferenc , Kiss Balázs , Schmitt Thomas
Published: April 2023

Seasonal plasticity in insects is often triggered by temperature and photoperiod changes. When climatic conditions become sub-optimal, insects might undergo reproductive diapause, a form of seasonal plasticity delaying the development of reproductive organs and activities. During the reproductive diapause, the cuticular hydrocarbon (CHC) profile, which covers the insect body surface, might also change to protect insects from desiccation and cold temperature. However, CHCs are often important cues and signals for mate recognition and changes in CHC composition might affect mate recognition. In the present study, we investigated the CHC profile composition and the mating success of Drosophila suzukii in 1- and 5-day-old males and females of summer and winter morphs. CHC compositions differed with age and morphs. However, no significant differences were found between the sexes of the same age and morph. The results of the behavioral assays show that summer morph pairs start to mate earlier in their life, have a shorter mating duration, and have more offspring compared to winter morph pairs. We hypothesize that CHC profiles of winter morphs are adapted to survive winter conditions, potentially at the cost of reduced mate recognition cues.
Changes of the coronal lumbar-pelvic-femoral alignment after conversion total hip arthroplasty in patients with unilateral ankylosed hip
Authors: Kobayashi Takaomi , Morimoto Tadatsugu , Hirata Hirohito , Yoshihara Tomohito , Tsukamoto Masatsugu , Sonohata Motoki , Mawatari Masaaki
Published: April 2023

To elucidate the changes in coronal lumbar-pelvic-femoral alignment after conversion total hip arthroplasty (THA) in patients with unilateral ankylosed hip. A retrospective radiologic study of 48 patients (48 hips) with unilateral hip arthrodesis who underwent conversion THA was conducted. Cobb’s angle of lumbar scoliosis (LS), the pelvic obliquity (PO) angle, and the hip adduction angle (HAA) on standing anterior–posterior spine-pelvis-hip radiographs were measured before and after THA. The differences of LS, PO, and HAA before and after THA were defined as ΔLS, ΔPO, and ΔHAA, respectively. A paired samples t-test or the Wilcoxon signed-rank test were used to compare the absolute values of the LS, PO, and HAA between preoperative and postoperative groups. The Pearson’s correlation coefficient (r) or Spearman’s correlation coefficient (ρ) was calculated to assess the relationship between ΔLS, ΔPO, and ΔHAA and possible associated factors. Significant differences were found in the preoperative LS (mean, 10.8° vs. 8.2°, p = 0.004), PO (median, 6.8° vs. 2.0°, p < 0.001), and HAA (median, 10.0° vs. 6.0°, p = 0.003). ΔLS was correlated with the preoperative LS (ρ =  − 0.621, p < 0.001), PO (ρ =  − 0.580, p < 0.001), and HAA (ρ =  − 0.467, p < 0.001). ΔPO was correlated with the preoperative LS (r =  − 0.596, p < 0.001), PO (ρ =  − 0.892, p < 0.001), and HAA (ρ =  − 0.728, p < 0.001). ΔHAA was correlated with the preoperative LS (r =  − 0.583, p < 0.001), PO (ρ =  − 0.751, p < 0.001), and HAA (ρ =  − 0.824, p < 0.001). LS, PO, and HAA were significantly improved after conversion THA. Greater improvement in LS, PO, and HAA can be expected in patients with larger preoperative LS, PO, and HAA values.
Quantum-resistance in blockchain networks
Authors: Allende Marcos , León Diego López , Cerón Sergio , Pareja Adrián , Pacheco Erick , Leal Antonio , Da Silva Marcelo , Pardo Alejandro , Jones Duncan , Worrall David J. , Merriman Ben , Gilmore Jonathan , Kitchener Nick , Venegas-Andraca Salvador E.
Published: April 2023

The advent of quantum computing threatens blockchain protocols and networks because they utilize non-quantum resistant cryptographic algorithms. When quantum computers become robust enough to run Shor’s algorithm on a large scale, the most used asymmetric algorithms, utilized for digital signatures and message encryption, such as RSA, (EC)DSA, and (EC)DH, will be no longer secure. Quantum computers will be able to break them within a short period of time. Similarly, Grover’s algorithm concedes a quadratic advantage for mining blocks in certain consensus protocols such as proof of work. Today, there are hundreds of billions of dollars denominated in cryptocurrencies and other digital assets that rely on blockchain ledgers as well as thousands of blockchain-based applications storing value in blockchain networks. Cryptocurrencies and blockchain-based applications require solutions that guarantee quantum resistance in order to preserve the integrity of data and assets in these public and immutable ledgers. The quantum threat and some potential solutions are well understood and presented in the literature. However, most proposals are theoretical, require large QKD networks, or propose new quantum-resistant blockchain networks to be built from scratch. Our work, which is presented in this paper, is pioneer in proposing an end-to-end framework for post-quantum blockchain networks that can be applied to existing blockchain to achieve quantum-resistance. We have developed an open-source implementation in an Ethereum-based (i.e., EVM compatible) network that can be extended to other existing blockchains. For the implementation we have (i) used quantum entropy to generate post-quantum key pairs, (ii) established post-quantum TLS connections and X.509 certificates to secure the exchange of information between blockchain nodes over the internet without needing a large QKD network, (iii) introduced a post-quantum second signature in transactions using Falcon-512 post-quantum keys, and (iv) developed the first on-chain verification of post-quantum signatures using three different mechanisms that are compared and analyzed: Solidity smart-contracts run by the validators for each transaction, modified EVM Opcode, and precompiled smart contracts.
Collagen type I alters the proteomic signature of macrophages in a collagen morphology-dependent manner
Authors: Vasse Gwenda F. , Russo Sara , Barcaru Andrei , Oun Asmaa A. A. , Dolga Amalia M. , van Rijn Patrick , Kwiatkowski Marcel , Govorukhina Natalia , Bischoff Rainer , Melgert Barbro N.
Published: April 2023

Idiopathic pulmonary fibrosis is a progressive lung disease that causes scarring and loss of lung function. Macrophages play a key role in fibrosis, but their responses to altered morphological and mechanical properties of the extracellular matrix in fibrosis is relatively unexplored. Our previous work showed functional changes in murine fetal liver-derived alveolar macrophages on fibrous or globular collagen morphologies. In this study, we applied differential proteomics to further investigate molecular mechanisms underlying the observed functional changes. Macrophages cultured on uncoated, fibrous, or globular collagen-coated plastic were analyzed by liquid chromatography-mass spectrometry. The presence of collagen affected expression of 77 proteins, while 142 were differentially expressed between macrophages grown on fibrous or globular collagen. Biological process and pathway enrichment analysis revealed that culturing on any type of collagen induced higher expression of enzymes involved in glycolysis. However, this did not lead to a higher rate of glycolysis, probably because of a concomitant decrease in activity of these enzymes. Our data suggest that macrophages sense collagen morphologies and can respond with changes in expression and activity of metabolism-related proteins. These findings suggest intimate interactions between macrophages and their surroundings that may be important in repair or fibrosis of lung tissue.
The GAPDH redox switch safeguards reductive capacity and enables survival of stressed tumour cells
Authors: Talwar Deepti , Miller Colin G. , Grossmann Justus , Szyrwiel Lukasz , Schwecke Torsten , Demichev Vadim , Mikecin Drazic Ana-Matea , Mayakonda Anand , Lutsik Pavlo , Veith Carmen , Milsom Michael D. , Müller-Decker Karin , Mülleder Michael , Ralser Markus , Dick Tobias P.
Published: April 2023

Glyceraldehyde 3-phosphate dehydrogenase (GAPDH) is known to contain an active-site cysteine residue undergoing oxidation in response to hydrogen peroxide, leading to rapid inactivation of the enzyme. Here we show that human and mouse cells expressing a GAPDH mutant lacking this redox switch retain catalytic activity but are unable to stimulate the oxidative pentose phosphate pathway and enhance their reductive capacity. Specifically, we find that anchorage-independent growth of cells and spheroids is limited by an elevation of endogenous peroxide levels and is largely dependent on a functional GAPDH redox switch. Likewise, tumour growth in vivo is limited by peroxide stress and suppressed when the GAPDH redox switch is disabled in tumour cells. The induction of additional intratumoural oxidative stress by chemo- or radiotherapy synergized with the deactivation of the GAPDH redox switch. Mice lacking the GAPDH redox switch exhibit altered fatty acid metabolism in kidney and heart, apparently in compensation for the lack of the redox switch. Together, our findings demonstrate the physiological and pathophysiological relevance of oxidative GAPDH inactivation in mammals.
Regression Transformer enables concurrent sequence regression and generation for molecular language modelling
Authors: Born Jannis , Manica Matteo
Published: April 2023

Despite tremendous progress of generative models in the natural sciences, their controllability remains challenging. One fundamentally missing aspect of molecular or protein generative models is an inductive bias that can reflect continuous properties of interest. To that end, we propose the Regression Transformer (RT), a method that abstracts regression as a conditional sequence modelling problem. This introduces a new direction for multitask language models, seamlessly bridging sequence regression and conditional sequence generation. We demonstrate that, despite using a nominal-scale training objective, the RT matches or surpasses the performance of conventional regression models in property prediction of small molecules, proteins and chemical reactions. Critically, priming the same model with continuous properties yields a competitive conditional generative model that outperforms specialized approaches in a substructure-constrained, property-driven molecule generation benchmark. Our dichotomous approach is facilitated by an alternating training scheme that enables the model to decorate seed sequences on the basis of desired property constraints, for example, to optimize reaction yield. We expect that the RT’s capability to jointly tackle predictive and generative tasks in biochemistry can find applications in property-driven, local exploration of the chemical or protein space. Such multitask approaches will pave the road towards foundation models in materials design.
Protecting Brazilian Amazon Indigenous territories reduces atmospheric particulates and avoids associated health impacts and costs
Authors: Prist Paula R. , Sangermano Florencia , Bailey Allison , Bugni Victoria , Villalobos-Segura María del Carmen , Pimiento-Quiroga Nataly , Daszak Peter , Zambrana-Torrelio Carlos
Published: April 2023

Indigenous territories are considered important for conservation, but little is known about their role in maintaining human health. Here we quantified the potential human health and economic benefits of protecting these territories in the Brazilian Amazon, by using cardiovascular and respiratory diseases cases, pollutant and forest cover data. Between 2010 and 2019, 1.68 tons of Particulate Matter of small size (PM2.5) were released every year, with negative effects for human health. A lower number of diseases and infections was also found in municipalities with more forested areas, and with a low level of fragmentation, which probably is related to the potential capacity of the Amazon Forest to absorb PM2.5 (26,376.66 tons year−1, 27% of this absorption capacity in Indigenous territories). Our estimates indicate that by protecting Amazon Indigenous territories, over 15 million of respiratory and cardiovascular cases could be avoided every year, with ~$2 billion USD being saved only in health costs.
Crustose coralline algae can contribute more than corals to coral reef carbonate production
Authors: Cornwall Christopher E. , Carlot Jérémy , Branson Oscar , Courtney Travis A. , Harvey Ben P. , Perry Chris T. , Andersson Andreas J. , Diaz-Pulido Guillermo , Johnson Maggie D. , Kennedy Emma , Krieger Erik C. , Mallela Jennie , McCoy Sophie J. , Nugues Maggy M. , Quinter Evan , Ross Claire L. , Ryan Emma , Saderne Vincent , Comeau Steeve
Published: April 2023

Understanding the drivers of net coral reef calcium carbonate production is increasingly important as ocean warming, acidification, and other anthropogenic stressors threaten the maintenance of coral reef structures and the services these ecosystems provide. Despite intense research effort on coral reef calcium carbonate production, the inclusion of a key reef forming/accreting calcifying group, the crustose coralline algae, remains challenging both from a theoretical and practical standpoint. While corals are typically the primary reef builders of contemporary reefs, crustose coralline algae can contribute equally. Here, we combine several sets of data with numerical and theoretical modelling to demonstrate that crustose coralline algae carbonate production can match or even exceed the contribution of corals to reef carbonate production. Despite their importance, crustose coralline algae are often inaccurately recorded in benthic surveys or even entirely missing from coral reef carbonate budgets. We outline several recommendations to improve the inclusion of crustose coralline algae into such carbonate budgets under the ongoing climate crisis.
Transport coefficients from Einstein–Helfand relations using standard and energy-conserving dissipative particle dynamics methods
Authors: Malaspina D. C. , Lísal M. , Larentzos J. P. , Brennan J. K. , Mackie A. D. , Avalos J. Bonet
Published: April 2023

In this article we demonstrate that the standard Einstein–Helfand formulas are valid for systems containing dissipative and random forces provided that: (i) conservation laws are satisfied, and (ii) transition probabilities satisfy detailed balance.
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries
Authors: Li Jiaxin , Chen Weiling , Lin Xian , Xu Guigui , Zhong Kehua , Zhang Jian-Min , Huang Zhigao
Published: April 2023

Adsorption and diffusion of sodium atoms in bilayered black phosphorene and dynamic stability of a Na-adsorbed system at room temperature.
Catalytic oxidation of NO to NO2 for industrial nitric acid production using Ag-promoted MnO2/ZrO2 catalysts
Authors: Gopakumar Jithin , Vold Sunniva , Enger Bjørn Christian , Waller David , Vullum Per Erik , Rønning Magnus
Published: April 2023

Low-temperature nitric oxide oxidation using silver promoted manganese catalyst can reduce energy footprint of industrial nitric acid production.
A convergent growth approach to electroactive ferrocene rich carbosilane- and siloxane-based dendrons, dendrimers, and dendronized polymers
Authors: Bruña Sonia , Perles Josefina , Cuadrado Isabel
Published: April 2023

A convergent growth approach to ferrocenyl-rich dendritic macromolecules based on carbosilane and siloxane skeletons, which act as electrode modifiers.
Nanocrystalline structured ethylene glycol doped maghemite for persistent pollutants removal
Authors: Maftei Andreea Elena , Ahmed Imad , Neamtu Mariana , Coromelci Cristina Giorgiana , Ignat Maria , Brinza Loredana
Published: April 2023

A cost-effective, efficient, environmentally friendly, and sustainable nanomaterial with a high ability to remove pollutants has been designed and tested.
Antileishmanial evaluation of triazole–butenolide conjugates: design, synthesis, in vitro screening, SAR and in silico ADME predictions
Authors: Pandey Alka Raj , Singh Suriya Pratap , Ramalingam Karthik , Yadav Kanchan , Bisen Amol Chhatrapati , Bhatta Rabi Sankar , Srivastava Mrigank , Tripathi Renu , Goyal Neena , Sashidhara Koneni V.
Published: April 2023

Synthesis of a novel series of 23 triazole–butenolide conjugates utilizing click chemistry and their antileishmanial, antimalarial, and antifilarial activity along with SAR, ADME predictions and pharmacokinetic study are discussed.
The importance of spodium bonds, H-bonds and π-stacking interactions in the solid state structures of four zinc complexes with tetradentate secondary diamine ligands
Authors: Middya Puspendu , Karmakar Mainak , Gomila Rosa M. , Drew Michael G. B. , Frontera Antonio , Chattopadhyay Shouvik
Published: April 2023

The study is devoted to the analysis of the Zn⋯O contacts established between the square-pyramidal Zn metal centers and the co-crystallized DMF and DMSO molecules.
Research progress of bio-slurry remediation technology for organic contaminated soil
Authors: Sun Jing , Wang Fujia , Jia Xiaohan , Wang Xiaowei , Xiao Xinxin , Dong Huaijin
Published: April 2023

As an efficient, controllable, economical, green and low-carbon soil remediation technology, bio-slurry remediation technology can be used for bioremediation of various organic contaminated soils.
Galangin delivered by retinoic acid-modified nanoparticles targeted hepatic stellate cells for the treatment of hepatic fibrosis
Authors: Xiong Yuanguo , Wu Bing , Guo Xianxi , Shi Dong , Xia Hao , Xu Hanlin , Liu Xiaoxiong
Published: April 2023

A. The preparation of Retinoic acid modified Galangin-Eud RS100 Nanoparticles and reversed hepatic fibrosis; B. the anti-HF effect of RA-GA-NPs in liver cells; C. RA-GA-NPs bind to the Retinol-Binding Protein Reporter in HSCs via the receptor-ligand interaction.
Facile preparation and dielectric properties of BaTiO3 with different particle sizes and morphologies
Authors: Wu Xinxiao , Zhao Hepan , Han Weining , Wang Zhimiao , Li Fang , Li Jing , Xue Wei
Published: April 2023

BaTiO3 nanoparticles with different sizes and morphologies were prepared by the hydrothermal method with additives, and the dielectric properties of BaTiO3 ceramic sheets were tested.
Isoamphipathic antibacterial molecules regulating activity and toxicity through positional isomerism
Authors: Barman Swagatam , Mukherjee Sudip , Jolly Logia , Troiano Cassandra , Grottesi Alessandro , Basak Debajyoti , Calligari Paolo , Bhattacharjee Brinta , Bocchinfuso Gianfranco , Stella Lorenzo , Haldar Jayanta
Published: April 2023

Peptidomimetic antimicrobials exhibit a selective interaction with bacterial cells over mammalian cells once they have achieved an optimum amphiphilic balance (hydrophobicity/hydrophilicity) in the molecular architecture.
An electroluminescence efficiency of 30.3% for a yellow thermally activated delayed fluorescence emitter with a high horizontal emitting dipole ratio
Authors: Tang Yan-Qing , Zhou Jing-Xiong , Li Yan-Qing , Yang De-Zhi , Zeng Xin-Yi , Zhang Kai , He Yi-Hui , Ren Hao , Ma Dong-Ge , Tang Jian-Xin
Published: April 2023

The synthesized 3,6,11-triTPA-BPQ yellow dopant exhibits a high horizontal emitting dipole ratio of 92%, leading to a high-performance yellow organic light-emitting diode with an external quantum efficiency of 30.3%.
A highly sensitive and selective detection of 2,4,6-trinitrotoluene (TNT) using a peptide-functionalized silicon nanowire array sensor
Authors: Liu Xingqi , Zhang Hongpeng , Huang Zhiping , Cheng Zhenxing , Li Tie
Published: April 2023

A peptide-based silicon nanowire array sensor for the specific detection of TNT was developed, and the effect of the biointerfacing linker was investigated.
An optofluidic platform for cell-counting applications
Authors: Avci Meryem Beyza , Yasar S. Deniz , Cetin Arif E.
Published: April 2023

An optofluidic cell-counting platform that could provide test results within only ∼1 minute for cell viability under 1% and cell concentration under 5% error rate using the images of more than 2000 cells.
Partially fluorinated poly(arylene–alkane)s containing cobaltocenium for alkaline-stable anion exchange membranes
Authors: Zhang Run , Zhao Xiaoyu , Li Wenhao , Qian Huidong , Yang Hui
Published: April 2023

AEMs containing cobaltocenium groups are prepared by grafting aminocobaltocene hexafluorophosphates onto partially fluorinated poly(arylene–alkane)s via a facile nucleophilic substitution reaction.
An acyclic aluminyl anion
Authors: Jackson Ross A. , Matthews Aidan J. R. , Vasko Petra , Mahon Mary F. , Hicks Jamie , Liptrot David J.
Published: April 2023

The potassium aluminyl, K2[Al{N(Dipp)SiMe3}2]2has been synthesised. Reaction with [HC{(CH3)C(Dipp)N}2]MgI(OEt2) forms [HC{(CH3)C(Dipp)N}2]MgAl{N(Dipp)SiMe3}2, a monomeric, acyclic, magnesium aluminyl complex.
Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
Authors: Sandoval-Salinas M. E. , Bernabeu-Cabañero R. , Pérez-Jiménez A. J. , San-Fabián E. , Sancho-García J. C.
Published: April 2023

Multiconfigurational character and (poly)radicaloid nature of rhombus-shaped nanographene sheets increases as the system size does it.
A Cu(i)-based Fenton-like agent inducing mitochondrial damage for photo-assisted enhanced chemodynamic therapy
Authors: Hong Zhaoguo , Zhong Jingjing , Ding Dangdang , Gong Sihui , Zhang Liangliang , Zhao Shulin , Shen Xing-Can , Liang Hong , Huang Fu-Ping
Published: April 2023

A novel atomically precise Fenton-like agent (DC-OD-Cu) was rationally engineered for maximized ROS-amplified mitochondrial damage-mediated tumor therapy by synchronous chemodynamic/photodynamic therapy.
Treatment of nitrate-contaminated groundwater using microbially enhanced permeable reactive barrier technology
Authors: Liu Shengfeng , Gao Bai , Xiong Xingxing , Chen Nan , Xuan Keng , Ma Wenjie , Song Yong , Yu Yanling
Published: April 2023

We present a preliminary design for a microbial-enhanced permeable reactive barrier technology for the treatment of nitrate contaminated groundwater.
Advancing electrocatalytic nitrogen fixation: insights from molecular systems
Authors: Peters Jonas C.
Published: April 2023

A personal perspective summarizing recent progress in studies of electrocatalytic systems capable of mediating the nitrogen reduction reaction.
Effect of ionic conductivity of electrolyte on printed planar and vertical organic electrochemical transistors
Authors: Azimi Mona , Kim Chi-hyeong , Fan Jiaxin , Cicoira Fabio
Published: April 2023

We investigated the impact of two semi-solid gel electrolytes, iongel and organogel, with different ionic conductivities on the performance of printed planar and vertical organic electrochemical transistors (OECTs).
Effects of tea saponin on the foaming properties of pea protein
Authors: Xie Jiaxing , Huang Weijuan , Wu Xuehui
Published: April 2023

A natural small molecule surfactant tea saponin could improve the foaming properties of pea protein, which is beneficial for plant-based foods.
Machine learning for algal biofuels: a critical review and perspective for the future
Authors: Coşgun Ahmet , Günay M. Erdem , Yıldırım Ramazan
Published: April 2023

Machine learning applications in microalgae biofuel production are reviewed; the current states and major trends in research as well as the challenges to overcome are identified.
Structural engineering of electrodes for flexible energy storage devices
Authors: Sun Yuchu , Chong Woon Gie
Published: April 2023

The correlation between geometrical parameters of various novel electrode structures and the corresponding mechanical properties are assessed in this review, which provides inspiration for their applications in future flexible energy storage devices.
Metal–organic frameworks as an efficient Pickering interfacial catalyst for the deacetalization-Knoevenagel tandem reaction
Authors: Bao Yan-Sai , Liu Wei , Dong Zhen-Lin , Xing Zhi-Qiang , Yang Ming , Cui Yong-He , Meng Ling-Xu , Li Liang-Cheng , Xu Xiao-Meng , Han Zheng-Bo , Zhang Yu-Yang
Published: April 2023

Metal–organic frameworks were synthesized to prepare Pickering emulsions that showed excellent catalytic activity in the deacetalization-Knoevenagel tandem reaction.
Biocatalytic asymmetric reduction of fluoroalkyl ketones to access enantiopure fluoroalkyl secondary alcohols
Authors: Wu Yahan , Wang Kaiji , Wang Xia , Wu Jingjing , Wu Fanhong
Published: April 2023

An efficient biocatalytic reduction of difluoromethylene group-containing ketones with commercial ketoreductase K234 was reported to access chiral difluoromethylene-containing secondary alcohols with excellent yields and high enantioselectivity.
Impact of sample history and solvent effects on pathway control in the supramolecular polymerisation of Au(i)-metallopeptide amphiphiles
Authors: Thomas Marius , Lewe Vanessa , Kölsch Jonas , Urschbach Moritz , Erlenbusch Jessica , Stach Oliver Sven , Besenius Pol
Published: April 2023

We investigate the kinetics of the supramolecular polymerisation of an Au(i)-metallopeptide amphiphile that assembles into exceptionally long and rigid nanofibers.
Synthesis of magnetic graphene-like carbon nitride-cobalt ferrite (g-C3N4/CoFe2O4) nanocomposite for sonocatalytic remediation of toxic organic dyes
Authors: Hassanzadeh Saeedeh , Farhadi Saeed , Moradifard Farzaneh
Published: April 2023

The magnetic g-C3N4/CoFe2O4 nanocomposite was successfully synthesized by a hydrothermal method and applied as a new carbon nitride-based sonocatalyst for the degradation of pollutant dyes.
Enhancing the performance of Ni nanoparticle modified carbon felt towards glycerol electrooxidation: impact of organic additive
Authors: Ghaith Mohamed E. , Abd El-Moghny Muhammad G. , Alalawy Hafsa H. , El-Shakre Mohamed E. , El-Deab Mohamed S.
Published: April 2023

The addition of glycerol to the deposition bath of Ni enhances its electrocatalytic activity and stability towards glycerol oxidation.
Visible-light acridinium-based organophotoredox catalysis in late-stage synthetic applications
Authors: Singh Praveen P. , Singh Jaya , Srivastava Vishal
Published: April 2023

The field of photoredox catalysis has been transformed by the use of organic photocatalysts, which give access to re-activities that were previously only possible with transition-metal photocatalysts.
Chemoselective bicyclobutane-based mass spectrometric detection of biological thiols uncovers human and bacterial metabolites
Authors: Kaur Amanpreet , Lin Weifeng , Dovhalyuk Vladyslav , Driutti Léna , Di Martino Maria Letizia , Vujasinovic Miroslav , Löhr J.-Matthias , Sellin Mikael E. , Globisch Daniel
Published: April 2023

Thiol-containing metabolites in all organisms are involved in the regulation of diverse biological processes. We have developed a new method comprising bicyclobutane for chemoselective capturing and mass spectrometric analysis of this compound class.
Atomic structural changes in the formation of transition metal tungstates: the role of polyoxometalate structures in material crystallization
Authors: Skjærvø Susanne Linn , Anker Andy S. , Wied Magnus C. , Kjær Emil T. S. , Juelsholt Mikkel , Christiansen Troels Lindahl , Ø. Jensen Kirsten M.
Published: April 2023

Mapping of MWO4 metal tungstate formation pathways via pair distribution function analysis shows that disorder in the initial precursor structure affects the crystallization process.
Dangling bond formation on COF nanosheets for enhancing sensing performances
Authors: Chen Yong-Jun , Liu Ming , Chen Jie , Huang Xin , Li Qiao-Hong , Ye Xiao-Liang , Wang Guan-E. , Xu Gang
Published: April 2023

A facile “chemical scissor” strategy is first proposed to rationally design a dangling bond for COF materials, which remarkably promotes their gas sensing performance.
Energy–structure–property relationships in uranium metal–organic frameworks
Authors: Hanna Sylvia L. , Farha Omar K.
Published: April 2023

Energy–structure–property relationships in uranium metal–organic frameworks offer a deeper understanding of their behaviors, explaining why structure produces function. This understanding becomes crucial for the rational design of such materials with enhanced properties.
Planar bismuth triamides: a tunable platform for main group Lewis acidity and polymerization catalysis
Authors: Hannah Tyler J. , McCarvell W. Michael , Kirsch Tamina , Bedard Joseph , Hynes Toren , Mayho Jacqueline , Bamford Karlee L. , Vos Cyler W. , Kozak Christopher M. , George Tanner , Masuda Jason D. , Chitnis S. S.
Published: April 2023

Planar bismuth compounds exhibit tunable Lewis acidity and high catalytic activity for lactone polymerization.
Effect of surfactant concentration on diffusion and microstructure in water-in-oil emulsions studied by low-field benchtop NMR and optical microscopy
Authors: D’Agostino Carmine , Preziosi Valentina , Caiazza Giuseppina , Maiorino Maria Vittoria , Fridjonsson Einar , Guido Stefano
Published: April 2023

In emulsions, at high surfactant concentration the formation of small droplets gives rise to a third compontenet in the PFG NMR attenuation plot which is attributed to both increased restriction and structuring effects near the droplet boundaries.
The memory effect of micro/nano-structures activating osteogenic differentiation of BMSCs
Authors: Zhao Cancan , Yang Chen , Lou Qun , Yan Jiashu , Wang Xudong , Chang Jiang
Published: April 2023

The enhanced osteogenic properties activated by micro/nano-structures could be memorized and continue to play a role even after the removal of micro/nano-structures.
Design of an ultra-broadband terahertz absorber based on a patterned graphene metasurface with machine learning
Authors: Ding Zhipeng , Su Wei , Luo Yinlong , Ye Lipengan , Wu Hong , Yao Hongbing
Published: April 2023

Utilizes machine learning to propose an absorption bandwidth and structural parameters prediction approach for the design of patterned graphene metasurface absorber, which provides a new direction for the precision design of optical devices.
Developing efficient small molecule-based organic photo-couplers by optimizing the cathode interfacial layer in the photodetector
Authors: Estrada Richie , Luo Dian , Lee Chih-Chien , Iskandar Johan , Biring Sajal , Al Amin Nurul Ridho , Akbar Abdul Khalik , Chen Chih-Hsin , Yu Chang-Wei , Pham Tran My Dung , Liu Shun-Wei
Published: April 2023

Thorough electrical and optical characterizations are carried out herein to investigate the phenomena of thermionic field emission, trap density, and exciton quenching, which justifies the superior performance of the proposed organic photo-coupler.
Diphenylamine substituted 5,6,12,13-tetraazaperopyrene based polymorphic microcrystals versatile in multi-directional isotropic and anisotropic photon transport
Authors: Tian Di , Xu Chaofei , Yuan Wei , Wang Xue-Dong , Chen Yulan
Published: April 2023

Polymorphic microcrystals and their multi-modal/directional optical waveguides (1D, 2D, isotropic and anisotropic) from the first D–A type 5,6,12,13-tetraazaperopyrene are reported.
Performance limit of one-dimensional SbSI nanowire transistors
Authors: Tan Xingyi , Li Qiang , Ren Dahua
Published: April 2023

The gate-length (Lg, Lg = 5, 3, 1 nm) n- and p-type gate-all-around SbSI FETs having a suitable underlap can fulfill the power dissipation, delay time, and on-state current for the 2028 prerequisites for the HP and LP requirement of the ITRS of 2013.
Highly efficient broadband NIR phosphor Y2CaHfScAl3O12:Cr3+,Yb3+ with superior thermal stability for spectroscopy applications
Authors: Luo Pengcheng , Sun Dashuai , Lyu Zeyu , Shen Sida , Lu Zheng , Li Zhijun , Yue Zhihang , Lyu Chengliang , You Hongpeng
Published: April 2023

A novel Y2CaHfScAl3O12:Cr3+,Yb3+ NIR phosphor and application demonstration in the fields of information encryption and non-invasive detection.
The effect of epigenetic reprogramming using MI192 HDAC inhibitor on enhancing the osteogenesis of human adipose-derived stem cells in vitro
Authors: Lu Wei , Ji Kun , Lawlor Liam , Saha Sushmita , Hempshall Aiden , Jin Yan , Yang Xuebin B.
Published: April 2023

The ability to control stem cell function is the key to stem cell-based therapy and living tissue regeneration. In natural conditions, histone deacetylases (HDAC) are regarded as the important defining epigenetic reprogramming for stem cell differentiation. To date, human adipose-derived stem cells (hADSCs) have been widely utilised for bone tissue engineering applications. The present study aimed to examine the effect of a novel HDAC2&3-selective inhibitor, MI192, on hADSCs epigenetic reprogramming for regulating its osteogenic potential in vitro. The results confirmed that MI192 treatment reduced the hADSCs viability in a time and dose-dependent manner. The optimal concentration and pre-treatment time of MI192 for hADSCs osteogenic induction was 30 μM and 2 days representatively. A quantitative biochemical assay confirmed that the pre-treatment with MI192 (30 μM) for 2 days significantly enhanced hADSCs alkaline phosphatase (ALP) specific activity (P<0.05) compared with that of the valproic acid (VPA) pre-treatment group. Real-time PCR analysis revealed that MI192 pre-treatment up-regulated hADSCs gene expressions of osteogenic markers (e.g., Runx2, Col1, and OCN) under the osteogenic induction. DNA flow cytometric analysis indicated that two days’ pre-treatment with MI192 (30 μM) resulted in G2/M arrest in hADSCs and this G2/M arrest was reversible. Our results suggest that MI192 is capable of epigenetic reprogramming of hADSCs via HDAC inhibition for controlling the cell cycle, resulting in enhancing hADSCs osteogenic differentiation, which indicates the potential of using MI192 for promoting bone tissue regeneration.
Expression and characterisation of human glycerol kinase: the role of solubilising agents and molecular chaperones
Authors: Rani Riva Mary , Syngkli Superior , Nongkhlaw Joplin , Das Bidyadhar
Published: April 2023

Background: Glycerol kinase (GK; EC 2.7.1.30) facilitates the entry of glycerol into pathways of glucose and triglyceride metabolism and may play a potential role in Type 2 diabetes mellitus (T2DM). However, the detailed regulatory mechanisms and structure of the human GK are unknown.

Methods: The human GK gene was cloned into the pET-24a(+) vector and over-expressed in Escherichia coli BL21 (DE3). Since the protein was expressed as inclusion bodies (IBs), various culture parameters and solubilising agents were used but they did not produce bioactive His-GK; however, co-expression of His-GK with molecular chaperones, specifically pKJE7, achieved expression of bioactive His-GK. The overexpressed bioactive His-GK was purified using coloumn chromatography and characterised using enzyme kinetics.

Results: The overexpressed bioactive His-GK was purified apparently to homogeneity (∼295-fold) and characterised. The native His-GK was a dimer with a monomeric molecular weight of ∼55 kDa. Optimal enzyme activity was observed in TEA buffer (50 mM) at 7.5 pH. K+ (40 mM) and Mg2+ (2.0 mM) emerged as prefered metal ions for His-GK activity with specific activity 0.780 U/mg protein. The purified His-GK obeyed standard Michaelis–Menten kinetics with Km value of 5.022 µM (R2=0.927) for its substrate glycerol; whereas, that for ATP and PEP was 0.767 mM (R2=0.928) and 0.223 mM (R2=0.967), respectively. Other optimal parameters for the substrate and co-factors were also determined.

Conclusion: The present study demonstrates that co-expression of molecular chaperones assists with the expression of bioactive human GK for its characterisation.