bluuebunny/crossref_metadata_2025 huggingface dataset:
Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline
Authors: Ghosh Ayana , Ziatdinov Maxim , Dyck Ondrej , Sumpter Bobby G. , Kalinin Sergei V.
Published: April 2022

Recent advances in (scanning) transmission electron microscopy have enabled a routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for atomistic simulations. In this fashion, the theory will address experimentally emerging structures, as opposed to the full range of theoretically possible atomic configurations. However, this challenge is highly nontrivial due to the extreme disparity between intrinsic timescales accessible to modern simulations and microscopy, as well as latencies of microscopy and simulations per se. Addressing this issue requires as a first step bridging the instrumental data flow and physics-based simulation environment, to enable the selection of regions of interest and exploring them using physical simulations. Here we report the development of the machine learning workflow that directly bridges the instrument data stream into Python-based molecular dynamics and density functional theory environments using pre-trained neural networks to convert imaging data to physical descriptors. The pathways to ensure structural stability and compensate for the observational biases universally present in the data are identified in the workflow. This approach is used for a graphene system to reconstruct optimized geometry and simulate temperature-dependent dynamics including adsorption of Cr as an ad-atom and graphene healing effects. However, it is universal and can be used for other material systems.
An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures
Authors: Long Min , Pantaleón Pierre A. , Zhan Zhen , Guinea Francisco , Silva-Guillén Jose Ángel , Yuan Shengjun
Published: April 2022

Twisted bilayer graphene (TBG) has taken the spotlight in the condensed matter community since the discovery of correlated phases. In this work, we study heterostructures of TBG and hexagonal boron nitride (hBN) using an atomistic tight-binding model together with semi-classical molecular dynamics to consider relaxation effects. The hBN substrate has significant effects on the band structure of TBG even in the case where TBG and hBN are not aligned. Specifically, the substrate induces a large mass gap and strong pseudo-magnetic fields that break the layer degeneracy. Interestingly, such degeneracy can be recovered with a second hBN layer. Finally, we develop a continuum model that describes the tight-binding band structure. Our results show that a real-space tight-binding model in combination with semi-classical molecular dynamics is a powerful tool to study the electronic properties of moiré heterostructures, and to explain experimental results in which the effect of the substrate plays an important role.
An additively manufactured magnesium-aluminium alloy withstands seawater corrosion
Authors: Zeng Zhuoran , Choudhary Sanjay , Esmaily Marco , Benn Felix , Derra Thomas , Hora Yvonne , Kopp Alexander , Allanore Antoine , Birbilis Nick
Published: April 2022

Magnesium, the lightest structural metal, has inherently poor corrosion resistance. In this study, we developed a magnesium-aluminium Mg-10.6Al-0.6Zn-0.3Mn alloy, additively manufactured by laser powder bed fusion. We reveal that this alloy has a record low degradation rate amongst all magnesium alloys in practically relevant corrosive solutions, and it even withstands seawater corrosion. As tested by a number of methods, the alloy shows even more enhanced passivation with longer immersion periods. The alloy surface following immersion maintained a nearly corrosion-free appearance and was determined to have a thin aluminium-containing surface film, due to surface enrichment of aluminium from the supersaturated matrix. Aluminium enrichment near the sample surface was also observed when the sample is immersed in phosphoric acid or exposed to atmosphere at room temperature. This study demonstrates the prospects for additively manufactured ultra-lightweight magnesium structure with outstanding corrosion resistance.
Cdk5 phosphorylation-induced SIRT2 nuclear translocation promotes the death of dopaminergic neurons in Parkinson’s disease
Authors: Yan Jianguo , Zhang Pei , Tan Jie , Li Mao , Xu Xingfeng , Shao Xiaoyun , Fang Fang , Zou Zhenyou , Zhou Yali , Tian Bo
Published: April 2022

NAD-dependent protein deacetylase Sirtuin 2 (SIRT2), which regulates several cellular pathways by deacetylating multiple substrates, has been extensively studied in the context of Parkinson’s disease (PD). Although several studies based on the MPTP model of PD show that SIRT2 deletion can protect against dopaminergic neuron loss, the precise mechanisms of SIRT2-mediated neuronal death have largely remained unknown. Here, we show that SIRT2 knockout can effectively ameliorate anomalous behavioral phenotypes in transgenic mouse models of PD. Importantly, in both cellular and animal models of PD, it was observed that SIRT2 translocates from the cytoplasm to the nucleus. Further, the nuclear translocation of SIRT2 promotes neuronal death. Moreover, the cyclin-dependent kinase 5 (Cdk5)-mediated phosphorylation of SIRT2 at the Ser331 and Ser335 sites appears to be necessary for such nuclear translocation. Taken together, the results provide insights into the mechanisms involved in the regulation of neuronal death during PD progression via the Cdk5-dependent nuclear–cytoplasmic shuttling of SIRT2.
Topological response of the anomalous Hall effect in MnBi2Te4 due to magnetic canting
Authors: Bac S.-K. , Koller K. , Lux F. , Wang J. , Riney L. , Borisiak K. , Powers W. , Zhukovskyi M. , Orlova T. , Dobrowolska M. , Furdyna J. K. , Dilley N. R. , Rokhinson L. P. , Mokrousov Y. , McQueeney R. J. , Heinonen O. , Liu X. , Assaf B. A.
Published: April 2022

Three-dimensional (3D) compensated MnBi2Te4 is antiferromagnetic, but undergoes a spin-flop transition at intermediate fields, resulting in a canted phase before saturation. In this work, we experimentally show that the anomalous Hall effect (AHE) in MnBi2Te4 originates from a topological response that is sensitive to the perpendicular magnetic moment and to its canting angle. Synthesis by molecular beam epitaxy allows us to obtain a large-area quasi-3D 24-layer MnBi2Te4 with near-perfect compensation that hosts the phase diagram observed in bulk which we utilize to probe the AHE. This AHE is seen to exhibit an antiferromagnetic response at low magnetic fields, and a clear evolution at intermediate fields through surface and bulk spin-flop transitions into saturation. Throughout this evolution, the AHE is super-linear versus magnetization rather than the expected linear relationship. We reveal that this discrepancy is related to the canting angle, consistent with the symmetry of the crystal. Our findings bring to light a topological anomalous Hall response that can be found in non-collinear ferromagnetic, and antiferromagnetic phases.
The relationship between jumping to conclusions and social cognition in first-episode psychosis
Authors: Díaz-Cutraro Luciana , López-Carrilero Raquel , García-Mieres Helena , Ferrer-Quintero Marta , Verdaguer-Rodriguez Marina , Barajas Ana , Grasa Eva , Pousa Esther , Lorente Ester , Barrigón María Luisa , Ruiz-Delgado Isabel , González-Higueras Fermín , Cid Jordi , Mas-Expósito Laia , Corripio Iluminada , Birulés Irene , Pélaez Trinidad , Luengo Ana , Beltran Meritxell , Torres-Hernández Pedro , Palma-Sevillano Carolina , Moritz Steffen , Garety Philippa ,   Spanish Metacognition Group, Ochoa Susana
Published: April 2022

Jumping to conclusions (JTC) and impaired social cognition (SC) affect the decoding, processing, and use of social information by people with psychosis. However, the relationship between them had not been deeply explored within psychosis in general, and in first-episode psychosis (FEP) in particular. Our aim was to study the relationship between JTC and SC in a sample with FEP. We conducted a cross-sectional study with 121 patients with FEP, with measures to assess JTC (easy, hard, and salient probability tasks) and SC (emotional recognition, attributional style, and theory of mind). We performed Student’s t-test and logistic regression in order to analyse these associations.We found a statistically significant and consistent relationship of small-moderate effect size between JTC (all three tasks) and impaired emotional recognition. Also, our results suggest a relationship between JTC and internal attributions for negative events. Relationships between JTC and theory of mind were not found. These results highlight the importance of psychological treatments oriented to work on a hasty reasoning style and on improving processing of social information linked to emotional recognition and single-cause attributions.
foodMASST a mass spectrometry search tool for foods and beverages
Authors: West Kiana A. , Schmid Robin , Gauglitz Julia M. , Wang Mingxun , Dorrestein Pieter C.
Published: April 2022

There is a growing interest in unraveling the chemical complexity of our diets. To help the scientific community gain insight into the molecules present in foods and beverages that we ingest, we created foodMASST, a search tool for MS/MS spectra (of both known and unknown molecules) against a growing metabolomics food and beverage reference database. We envision foodMASST will become valuable for nutrition research and to assess the potential uniqueness of dietary biomarkers to represent specific foods or food classes.
Persistent association between family socioeconomic status and primary school performance in Britain over 95 years
Authors: von Stumm Sophie , Cave Sophie Nicole , Wakeling Paul
Published: April 2022

In Britain and elsewhere, the influence of family socioeconomic status (SES) on education is already evident in primary school, and it persists and increases throughout the school years, with children from impoverished families earning lower grades and obtaining fewer educational qualifications than children from more privileged backgrounds. Reducing the effect of family background on children’s education is a pivotal aim of educators, policymakers, and researchers, but the success of their efforts is poorly evidenced to date. Here, we show for the first time that over 95 years in Britain the association between family SES and children’s primary school performance has remained stable. Across 16 British population cohorts born between 1921 and 2011 (N = 91,935), we confirmed previous findings of a correlation between family SES and children’s school performance of 0.28 [95% Confidence Interval 0.22–0.34], after adjusting for cohort-specific confounders. Contrary to the popular assumption that family background inequality has increased over time, we observed only minimal differences in the association between family SES and school performance across British cohorts. We argue that education policies must prioritize equity in learning outcomes over equality in learning opportunities, if they seek to disrupt the perpetuation of social and economic inequality across generations. We speculate that the influence of family SES on children’s education will only noticeably weaken if primary education settings become better equipped to meet and remediate the children’s differential learning needs.
U.S. national water and energy land dataset for integrated multisector dynamics research
Authors: Sturtevant Jillian , McManamay Ryan A. , DeRolph Christopher R.
Published: April 2022

Understanding resource demands and tradeoffs among energy, water, and land socioeconomic sectors requires an explicit consideration of spatial scale. However, incorporation of land dynamics within the energy-water nexus has been limited due inconsistent spatial units of observation from disparate data sources. Herein we describe the development of a National Water and Energy Land Dataset (NWELD) for the conterminous United States. NWELD is a 30-m, 86-layer rasterized dataset depicting the land use of mappable components of the United States energy sector life cycles (and related water used for energy), specifically the extraction, development, production, storage, distribution, and operation of eight renewable and non-renewable technologies. Through geospatial processing and programming, the final products were assembled using four different methodologies, each depending upon the nature and availability of raw data sources. For validation, NWELD provided a relatively accurate portrayal of the spatial extent of energy life cycles yet displayed low measures of association  with mainstream land cover and land use datasets, indicating the provision of new land use information for the energy-water nexus.
An innovative method for soil vapor extraction to improve extraction and tail gas treatment efficiency
Authors: Ding Yang , Zhang Yuling , Deng Zhiqun , Song Hewei , Wang Jili , Guo Haizhao
Published: April 2022

This study aims to improve soil vapor extraction (SVE) to address its shortcomings in treating halogenated hydrocarbon-contaminated soil. Indoor simulation experiments based on SVE were conducted to provide technical guidance for the remediation of 1,2-DCA-contaminated soil, with the overall intention of soil repair and ecological restoration. A thermal oxidation SVE (TOSVE) system was designed on the basis of SVE technology for application in the remediation of low-permeability soil contaminated with halogenated hydrocarbons from a chemical plant in Northeast China. Laboratory simulation experiments were conducted based on TOSVE technology to study the removal of target pollutants under different organic contents, moisture and air speeds. For the first time, a new material, scoria, was added to the oxidant at different proportions, and its effect on the exhaust gas treatment efficiency was examined. Thermal extraction improved the extraction efficiency of pollutants from low-permeability soil. Moreover, the adsorption–oxidation effect of 0.1–0.25 mm scoria prepared by 20% Na2S2O8 on 1,2-dichloroethane (1,2-DCA) in tail gas was higher than that of the oxidant without scoria, indicating that scoria is effective in tail gas treatment.
Naturalistic driving measures of route selection associate with resting state networks in older adults
Authors: Wisch Julie K. , Roe Catherine M. , Babulal Ganesh M. , Metcalf Nicholas , Johnson Ann M. , Murphy Samantha , Hicks Jamie , Doherty Jason M. , Morris John C. , Ances Beau M.
Published: April 2022

Our objective was to identify functional brain changes that associate with driving behaviors in older adults. Within a cohort of 64 cognitively normal adults (age 60+), we compared naturalistic driving behavior with resting state functional connectivity using machine learning. Functional networks associated with the ability to interpret and respond to external sensory stimuli and the ability to multi-task were associated with measures of route selection. Maintenance of these networks may be important for continued preservation of driving abilities.
Impaired learning to dissociate advantageous and disadvantageous risky choices in adolescents
Authors: Jepma Marieke , Schaaf Jessica V. , Visser Ingmar , Huizenga Hilde M.
Published: April 2022

Adolescence is characterized by a surge in maladaptive risk-taking behaviors, but whether and how this relates to developmental changes in experience-based learning is largely unknown. In this preregistered study, we addressed this issue using a novel task that allowed us to separate the learning-driven optimization of risky choice behavior over time from overall risk-taking tendencies. Adolescents (12–17 years old) learned to dissociate advantageous from disadvantageous risky choices less well than adults (20–35 years old), and this impairment was stronger in early than mid-late adolescents. Computational modeling revealed that adolescents’ suboptimal performance was largely due to an inefficiency in core learning and choice processes. Specifically, adolescents used a simpler, suboptimal, expectation-updating process and a more stochastic choice policy. In addition, the modeling results suggested that adolescents, but not adults, overvalued the highest rewards. Finally, an exploratory latent-mixture model analysis indicated that a substantial proportion of the participants in each age group did not engage in experience-based learning but used a gambler’s fallacy strategy, stressing the importance of analyzing individual differences. Our results help understand why adolescents tend to make more, and more persistent, maladaptive risky decisions than adults when the values of these decisions have to be learned from experience.
Remaining useful life prognosis of turbofan engines based on deep feature extraction and fusion
Authors: Peng Cheng , Chen Yufeng , Gui Weihua , Tang Zhaohui , Li Changyun
Published: April 2022

In turbofan engine datasets, to address problems, such as noise interference, diverse data types, large data volumes, complex feature extraction, inability to effectively describe degradation trends, and poor remaining useful life (RUL) prognosis effects, a remaining useful life prognosis model combining an improved stack sparse autoencoder (imSSAE) and an improved echo state network (imESN) is proposed in this paper. First, the 3-sigma criterion is adopted to remove the noise and reconstruct the data, and then the deep features of the engine are extracted by using an imSSAE and fused into health indicator (HI) curves describing the engine degradation trend. Finally, an attention mechanism is introduced into an imESN to adaptively process different types of data and obtain the RUL. The experimental results based on the Commercial Modular Aero-Propulsion System Simulation (C-MAPSS) dataset show that compared with the other popular RUL prediction models, the combined model proposed in this paper has higher prediction accuracy, and the evaluation indices also show the effectiveness and superiority of the model.
In-depth insights into Alzheimer’s disease by using explainable machine learning approach
Authors: Bogdanovic Bojan , Eftimov Tome , Simjanoska Monika
Published: April 2022

Alzheimer’s disease is still a field of research with lots of open questions. The complexity of the disease prevents the early diagnosis before visible symptoms regarding the individual’s cognitive capabilities occur. This research presents an in-depth analysis of a huge data set encompassing medical, cognitive and lifestyle’s measurements from more than 12,000 individuals. Several hypothesis were established whose validity has been questioned considering the obtained results. The importance of appropriate experimental design is highly stressed in the research. Thus, a sequence of methods for handling missing data, redundancy, data imbalance, and correlation analysis have been applied for appropriate preprocessing of the data set, and consequently XGBoost model has been trained and evaluated with special attention to the hyperparameters tuning. The model was explained by using the Shapley values produced by the SHAP method. XGBoost produced a f1-score of 0.84 and as such is considered to be highly competitive among those published in the literature. This achievement, however, was not the main contribution of this paper. This research’s goal was to perform global and local interpretability of the intelligent model and derive valuable conclusions over the established hypothesis. Those methods led to a single scheme which presents either positive, or, negative influence of the values of each of the features whose importance has been confirmed by means of Shapley values. This scheme might be considered as additional source of knowledge for the physicians and other experts whose concern is the exact diagnosis of early stage of Alzheimer’s disease. The conclusions derived from the intelligent model’s data-driven interpretability confronted all the established hypotheses. This research clearly showed the importance of explainable Machine learning approach that opens the black box and clearly unveils the relationships among the features and the diagnoses.
Transcriptome analysis of umbilical cord mesenchymal stem cells revealed fetal programming due to chorioamnionitis
Authors: Noguchi Yusuke , Taki Atsuko , Honda Izumi , Sugie Manabu , Shidei Tsunanori , Ito Kazuyuki , Iwata Haruka , Koyama Akira , Okazaki Kaoru , Kondo Masatoshi , Morioka Chikako , Kashimada Kenichi , Morio Tomohiro
Published: April 2022

Although chorioamnionitis (CAM) has been demonstrated to be associated with numerous short- and long-term morbidities, the precise mechanisms remain unclear. One of the reasons for this is the lack of appropriate models for analyzing the relationship between the fetal environment and chorioamnionitis and fetal programming in humans. In this study, we aimed to clarify the fetal programming caused by CAM using the gene expression profiles of UCMSCs. From nine preterm neonates with CAM (n = 4) or without CAM (n = 5), we established UCMSCs. The gene expression profiles obtained by RNA-seq analysis revealed distinctive changes in the CAM group USMSCs. The UCMSCs in the CAM group had a myofibroblast-like phenotype with significantly increased expression levels of myofibroblast-related genes, including α-smooth muscle actin (p < 0.05). In the pathway analysis, the genes involved in DNA replication and G1 to S cell cycle control were remarkably decreased, suggesting that cellular proliferation was impaired, as confirmed by the cellular proliferation assay (p < 0.01–0.05). Pathway analysis revealed that genes related to white fat cell differentiation were significantly increased. Our results could explain the long-term outcomes of patients who were exposed to CAM and revealed that UCMSCs could be an in vitro model of fetal programming affected by CAM.
Qualitative study identifies life shifts and stress coping strategies in people with multiple sclerosis
Authors: Lex Heidemarie , Price Pollie , Clark Lauren
Published: April 2022

Multiple sclerosis (MS) is an auto-immune disease in which the body’s immune system attacks the central nervous system. The demyelination of the nerve fibers can lead to physical, emotional, and cognitive impairments. We wanted to learn about challenges of living with the illness and how people deal with stress. 128 individuals with MS from Austria and the US participated in the qualitative interviews. We interviewed participants and coded their answers using inductive grounded theory. We asked three open-ended questions to inquire about life since being diagnosed with MS as well as about dealing with stress. Life shifts since diagnosis involved ‘experiencing limitations’ and could be categorized in ‘emotional changes’, ‘changes with work’, ‘changes in social interaction’, ‘physical changes’, ‘changes in the medical context’. For dealing with stress active (strategies and activities) and passive coping strategies (avoid/ignore) were employed. General stress reactions were expressed in areas of emotional, physical and /or lifestyle. We recommend developing interventions in three core areas for the MS population: (1) dealing with life changes and significant experiences with MS, (2) focusing on the areas where life shifts took place, (3) focusing on active coping with stress and discussing consequences of passive coping strategies.
Endocrinological aspects of pituitary adenoma surgery in Europe
Authors: Netuka David , Grotenhuis André , Foroglou Nicolas , Zenga Francesco , Froehlich Sebastien , Ringel Florian , Sampron Nicolas , Thomas Nick , Komarc Martin , Kosák Mikuláš , Májovský Martin
Published: April 2022

Hormone-secreting adenomas are treated in many neurosurgical centers within Europe. The goal of the survey is to understand variance in practice management of pituitary tumors amongst neurosurgical centers. A list of departments performing pituitary surgery was created. The survey consisted of 58 questions. This study focuses on neurosurgical care of hormone-secreting adenomas. For analysis, the departments were divided into four subgroups: academic/non-academic, high-volume/low-volume, “mainly endoscopic/mainly microscopic practice” and geographical regions. Data from 254 departments from 34 countries were obtained. Most centers surgically treat 1–5 hormone-secreting adenomas per year. In prolactinomas this is the case in 194 centers, (76.4%), in GH-secreting adenomas: 133 centers, (52.4%), ACTH-secreting adenomas: 172 centers, (69.8%). Surgery as a primary treatment of prolactinomas is considered in 64 centers (25.2%). In 47 centers (18.8%), GH-secreting microadenomas are often treated pharmacologically first. Debulking surgery for an invasive GH-secreting adenoma in which hormonal remission is not a realistic goal of the surgery and the patient has no visual deficit surgery is always or mostly indicated in 156 centers (62.9%). Routine postoperative hydrocortisone replacement therapy is administered in 147 centers (58.6%). Our survey shows that in most centers, few hormone-secreting adenomas are treated per year. In about 25% of the centers, prolactinoma surgery may be regarded as first-line treatment; in about 20% of the centers, medical treatment is the first-line treatment for GH-secreting adenomas. Pretreatment for ACTH-secreting adenomas is routinely used in 21% of centers. This survey may serve as plea for neurosurgical care centralization of hormone-secreting adenomas.
Ultrasound waves in tumors via needle irradiation for precise medicine
Authors: Cutolo Antonello , Carotenuto Angelo Rosario , Cutolo Maria Alessandra , Cutolo Arsenio , Giaquinto Martino , Palumbo Stefania , Cusano Andrea , Fraldi Massimiliano
Published: April 2022

Grounded in the interdisciplinary crosstalk among physics and biological sciences, precision medicine-based diagnosis and treatment strategies have recently gained great attention for the actual applicability of new engineered approaches in many medical fields, particularly in oncology. Within this framework, the use of ultrasounds employed to attack cancer cells in tumors to induce possible mechanical damage at different scales has received growing attention from scholars and scientists worldwide. With these considerations in mind, on the basis of ad hoc elastodynamic solutions and numerical simulations, we propose a pilot study for in silico modeling of the propagation of ultrasound waves inside tissues, with the aim of selecting proper frequencies and powers to be irradiated locally through a new teragnostic platform based on Lab-on-Fiber technology, baptized as ahospital in the needleand already the object of a patent. It is felt that the outcomes and the related biophysical insights gained from the analyses could pave the way for envisaging new integrated diagnostic and therapeutic approaches that might play a central role in future applications of precise medicine, starting from the growing synergy among physics, engineering and biology.
Effects of exercise on NAFLD using non-targeted metabolomics in adipose tissue, plasma, urine, and stool
Authors: Babu Ambrin Farizah , Csader Susanne , Männistö Ville , Tauriainen Milla-Maria , Pentikäinen Heikki , Savonen Kai , Klåvus Anton , Koistinen Ville , Hanhineva Kati , Schwab Ursula
Published: April 2022

The mechanisms by which exercise benefits patients with non-alcoholic fatty liver disease (NAFLD), the most common liver disease worldwide, remain poorly understood. A non-targeted liquid chromatography-mass spectrometry (LC–MS)-based metabolomics analysis was used to identify metabolic changes associated with NAFLD in humans upon exercise intervention (without diet change) across four different sample types—adipose tissue (AT), plasma, urine, and stool. Altogether, 46 subjects with NAFLD participated in this randomized controlled intervention study. The intervention group (n = 21) performed high-intensity interval training (HIIT) for 12 weeks while the control group (n = 25) kept their sedentary lifestyle. The participants' clinical parameters and metabolic profiles were compared between baseline and endpoint. HIIT significantly decreased fasting plasma glucose concentration (p = 0.027) and waist circumference (p = 0.028); and increased maximum oxygen consumption rate and maximum achieved workload (p < 0.001). HIIT resulted in sample-type-specific metabolite changes, including accumulation of amino acids and their derivatives in AT and plasma, while decreasing in urine and stool. Moreover, many of the metabolite level changes especially in the AT were correlated with the clinical parameters monitored during the intervention. In addition, certain lipids increased in plasma and decreased in the stool. Glyco-conjugated bile acids decreased in AT and urine. The 12-week HIIT exercise intervention has beneficial ameliorating effects in NAFLD subjects on a whole-body level, even without dietary changes and weight loss. The metabolomics analysis applied to the four different sample matrices provided an overall view on several metabolic pathways that had tissue-type specific changes after HIIT intervention in subjects with NAFLD. The results highlight especially the role of AT in responding to the HIIT challenge, and suggest that altered amino acid metabolism in AT might play a critical role in e.g. improving fasting plasma glucose concentration.

Trial registration ClinicalTrials.gov (NCT03995056).
Influence of skeletal muscle volume loss during lenvatinib treatment on prognosis in unresectable hepatocellular carcinoma: a multicenter study in Tohoku, Japan
Authors: Fujita Masashi , Abe Kazumichi , Kuroda Hidekatsu , Oikawa Takayoshi , Ninomiya Masashi , Masamune Atsushi , Okumoto Kazuo , Katsumi Tomohiro , Sato Wataru , Iijima Katsunori , Endo Tetsu , Fukuda Shinsaku , Tanabe Nobukazu , Numao Hiroshi , Takikawa Yasuhiro , Ueno Yoshiyuki , Ohira Hiromasa
Published: April 2022

Sarcopenia is associated with poor prognosis of patients with hepatocellular carcinoma (HCC). We investigated the association of skeletal muscle volume (SMV) and its change in HCC patients taking lenvatinib. In 130 HCC patients, psoas mass index (PMI) was calculated as the left–right sum of the major × minor axis of psoas muscle at the third lumbar vertebra, divided by height squared. Patients were classified into two groups (low and normal PMI) based on indices of < 6.0 cm2/m2 for man and < 3.4 cm2/m2 for women. Change in PMI per month during the lenvatinib administration period (ΔPMI/m) was calculated; and patients were classified into two groups (severe and mild atrophy) based on the ΔPMI/m rate, as ≥ 1% or < 1%, respectively. There was no significant difference in Overall survival (OS) between the low and normal PMI groups at the start of lenvatinib administration. OS was significantly lower in the severe atrophy group than in the mild atrophy group (median; 15.2 vs. 25.6 months, P = 0.005). Multivariate analysis revealed a significant association of severe atrophy with OS (hazard ratio 1.927, P = 0.031). Progressive loss of SMV is a strong predictor of poor prognosis in HCC patients taking lenvatinib.
Glycoprotein nonmetastatic melanoma protein B regulates lysosomal integrity and lifespan of senescent cells
Authors: Suda Masayoshi , Shimizu Ippei , Katsuumi Goro , Hsiao Chieh Lun , Yoshida Yohko , Matsumoto Naomi , Yoshida Yutaka , Katayama Akihiro , Wada Jun , Seki Masahide , Suzuki Yutaka , Okuda Shujiro , Ozaki Kazuyuki , Nakanishi-Matsui Mayumi , Minamino Tohru
Published: April 2022

Accumulation of senescent cells in various tissues has been reported to have a pathological role in age-associated diseases. Elimination of senescent cells (senolysis) was recently reported to reversibly improve pathological aging phenotypes without increasing rates of cancer. We previously identified glycoprotein nonmetastatic melanoma protein B (GPNMB) as a seno-antigen specifically expressed by senescent human vascular endothelial cells and demonstrated that vaccination against Gpnmb eliminated Gpnmb-positive senescent cells, leading to an improvement of age-associated pathologies in mice. The aim of this study was to elucidate whether GPNMB plays a role in senescent cells. We examined the potential role of GPNMB in senescent cells by testing the effects of GPNMB depletion and overexpression in vitro and in vivo. Depletion of GPNMB from human vascular endothelial cells shortened their replicative lifespan and increased the expression of negative cell cycle regulators. Conversely, GPNMB overexpression protected these cells against stress-induced premature senescence. Depletion of Gpnmb led to impairment of vascular function and enhanced atherogenesis in mice, whereas overexpression attenuated dietary vascular dysfunction and atherogenesis. GPNMB was upregulated by lysosomal stress associated with cellular senescence and was a crucial protective factor in maintaining lysosomal integrity. GPNMB is a seno-antigen that acts as a survival factor in senescent cells, suggesting that targeting seno-antigens such as GPNMB may be a novel strategy for senolytic treatments.
Whole-brain modelling identifies distinct but convergent paths to unconsciousness in anaesthesia and disorders of consciousness
Authors: Luppi Andrea I. , Mediano Pedro A. M. , Rosas Fernando E. , Allanson Judith , Pickard John D. , Williams Guy B. , Craig Michael M. , Finoia Paola , Peattie Alexander R. D. , Coppola Peter , Owen Adrian M. , Naci Lorina , Menon David K. , Bor Daniel , Stamatakis Emmanuel A.
Published: April 2022

The human brain entertains rich spatiotemporal dynamics, which are drastically reconfigured when consciousness is lost due to anaesthesia or disorders of consciousness (DOC). Here, we sought to identify the neurobiological mechanisms that explain how transient pharmacological intervention and chronic neuroanatomical injury can lead to common reconfigurations of neural activity. We developed and systematically perturbed a neurobiologically realistic model of whole-brain haemodynamic signals. By incorporating PET data about the cortical distribution of GABA receptors, our computational model reveals a key role of spatially-specific local inhibition for reproducing the functional MRI activity observed during anaesthesia with the GABA-ergic agent propofol. Additionally, incorporating diffusion MRI data obtained from DOC patients reveals that the dynamics that characterise loss of consciousness can also emerge from randomised neuroanatomical connectivity. Our results generalise between anaesthesia and DOC datasets, demonstrating how increased inhibition and connectome perturbation represent distinct neurobiological paths towards the characteristic activity of the unconscious brain.
Kinetics and energetics of metal halide perovskite conversion reactions at the nanoscale
Authors: Arora Neha , Greco Alessandro , Meloni Simone , Hinderhofer Alexander , Mattoni Alessandro , Rothlisberger Ursula , Hagenlocher Jan , Caddeo Claudia , Zakeeruddin Shaik M. , Schreiber Frank , Graetzel Michael , Friend Richard H. , Dar M. Ibrahim
Published: April 2022

Understanding the kinetics and energetics of metal halide perovskite formation, particularly from the structural point of view at the nanoscale, is important for the advancement of perovskite devices. In particular, insight is needed regarding the mechanisms by which perovskite conversion reactions occur, and their kinetics. Here, we examine the structural evolution of precursor and perovskite phases using in situ synchrotron x-ray scattering. This approach mitigates issues associated with illumination and electron beam-based techniques and allows conclusions to be drawn regarding the kinetics of these reactions. We find that kinetics and grain orientation strongly depend on both the lead halide framework and the nature of the A-cation, with fastest kinetics for MAPbI3, followed by FAPbI3, and slowest for MAPbBr3. Molecular dynamics simulations and density functional theory calculations further reveal that these reactions are diffusion-controlled with a hopping time of 5-400 s, corroborating experimental findings.
Dual Kondo effect charge ordering and zero thermal expansion in a correlated intermetallic
Authors: Liao Yen-Fa , Tegomo Chiogo Bodry , Clausse Thomas , Mazet Thomas , Tsuei Ku-Ding , Malterre Daniel , Chainani Ashish
Published: April 2022

The possibility that valency changes due to the Kondo effect induce a charge-density-wave (CDW) transition and lead to zero-thermal-expansion by compensating the accompanying structural changes is appealing from both a fundamental and applied physics perspective. Theoretical studies have predicted CDW-order caused by the Kondo effect, whereby a material would exhibit a temperature-dependent dual Kondo effect comprising of two sublattices with different single-ion Kondo temperatures, but its experimental realization remains elusive. Here, we show direct evidence of a dual Kondo effect providing the electronic energy gain for a CDW accompanied by zero-thermal-expansion, in a strongly correlated f-electron material. YbPd undergoes a cubic to tetragonal transition with an incommensurate-CDW below T1 = 130 K, which becomes commensurate below T2 = 105 K. Bulk-sensitive spectroscopy reveals temperature-independent ytterbium single-site mixed-valence above T1, and a clear temperature-dependent mixed-valence charge-disproportionation of two crystallographic ytterbium sites in the CDW phases. Simplified single-impurity Anderson model calculations prove existence of a dual Kondo mixed-valency coupled to the CDW changes associated with the two ytterbium sites, and quantify site-dependent single-ion Kondo temperatures. The dual Kondo temperatures track the evolution of lattice parameters, resulting in a cell-volume compensated Kondo-CDW phase. The results provide a route to develop room temperature intermetallic zero-thermal-expansion materials.
Electronic metal–support interaction constructed for preparing sinter-resistant nano-platinum catalyst with redox property
Authors: Zheng Bin , Duan Jialong , Tang Qunwei
Published: April 2022

The sinter-resistant Pt/NiFe2O4 catalyst with interfacial interaction constructed by structural defects and p-type conductivity exhibits high catalytic activity and stability for both oxidation and reduction reactions.
Multiple dimensionalities in A2M3(SO4)4 (A = Rb, Cs; M = Co, Ni) analogues
Authors: Nekrasova Diana O. , Mentré Olivier , Siidra Oleg I. , Henry Natacha , Colmont Marie
Published: April 2022

Four new compounds of the A2M3(SO4)4 (A = Rb and Cs, M = Co, Ni) family were obtained by high-temperature solid-state reactions in air, directly geo-inspired by itelmenite, a mineral of composition Na2CuMg2(SO4)4.
Yeast carboxymethyl-glucan improves endothelial function and inhibits platelet aggregation in spontaneously hypertensive rats
Authors: Bezerra Lorena Soares , Magnani Marciane , Pimentel Tatiana Colombo , de Oliveira Júlio César Pinheiro Lúcio , Freire Francisca Manuela de Souza , de Almeida Arthur José Pontes Oliveira , Rezende Mathania Silva de Almeida , Gonçalves Islânia Giselia Albuquerque , de Medeiros Isac Almeida , Veras Robson Cavalcante
Published: April 2022

Carboxymethyl-glucan is a semi-synthetic derivative of β-d-glucan, a polysaccharide widely found in several natural sources, such as yeast, fungi, and cereals.
Lactobacillus plantarum 23-1 improves intestinal inflammation and barrier function through the TLR4/NF-κB signaling pathway in obese mice
Authors: Liu Zhijing , Zhao Jiale , Sun Rongbo , Wang Min , Wang Kunyang , Li Yanan , Shang Hang , Hou Juncai , Jiang Zhanmei
Published: April 2022

Lactobacillus plantarum 23-1 improved blood lipid level, liver oxidative stress injury, regulated the TLR4/NF-κB signaling pathway, enhanced intestinal barrier function, effectively alleviated intestinal inflammation and obesity symptoms of mice.
Stereoisomeric Pam2CS based TLR2 agonists: synthesis, structural modelling and activity as vaccine adjuvants
Authors: Kaur Arshpreet , Piplani Sakshi , Kaushik Deepender , Fung Johnson , Sakala Isaac G. , Honda-Okubo Yoshikazu , Mehta Surinder K. , Petrovsky Nikolai , Salunke Deepak B.
Published: April 2022

Lipopeptides including diacylated Pam2CSK4as well as triacylated Pam3CSK4act as ligands of toll-like receptor (TLR)-2, a promising target for the development of vaccine adjuvants.
Novel self-assembled nanogels of PEG-grafted poly HPMA with bis(α-cyclodextrin) containing disulfide linkage: synthesis, bio-disintegration, and in vivo biocompatibility
Authors: Monajati Maryam , Tamaddon Ali Mohammad , Abolmaali Samira Sadat , Yousefi Gholamhossein , Jafari Mahboobeh , Heidari Reza , Borandeh Sedigheh , Azarpira Negar , Dinarvand Rasoul
Published: April 2022

Synthesis of self-assembled nanogels of PEG-grafted poly HPMA with bis(α-cyclodextrin) containing disulfide linkage.
Nonmonotonic wavelength dependence of the polarization-sensitive infrared photoresponse of an anisotropic semimetal
Authors: Deng Jie , Zhang Wei , Dai Xu , Yu Yu , Li Zhifeng , Wang Wei , Wang Lin , Zhou Jing , Chen Xiaoshuang
Published: April 2022

We revealed the nonmonotonic wavelength dependence of the polarization-sensitive infrared photoresponse of WTe2, perfectly consistent with the dielectric constant determined by interband transitions near the Weyl points.
Construction of heterocyclic rings from cyclopropenes
Authors: Huo Hengrui , Gong Yuefa
Published: April 2022

Direct construction of heterocyclic skeletons via the reactions of stable cyclopropenes, reactive cyclopropenes generated in situ and cyclopropene precursors is described with or without transition metal catalysts.
Diverse and efficient catalytic applications of new cockscomb flower-like Fe3O4@SiO2@KCC-1@MPTMS@CuIImesoporous nanocomposite in the environmentally benign reduction and reductive acetylation of nitroarenes and one-pot synthesis of some coumarin compounds
Authors: Hasanpour Galehban Morteza , Zeynizadeh Behzad , Mousavi Hossein
Published: April 2022

Herein, a new cockscomb flower-like Fe3O4@SiO2@KCC-1@MPTMS@CuIImesoporous nanocomposite was synthesized, characterized, and used in the green reduction and reductive acetylation of nitroarenes and one-pot synthesis of some coumarin compounds.
Asymmetric addition of Grignard reagents to ketones: culmination of the ligand-mediated methodology allows modular construction of chiral tertiary alcohols
Authors: Monasterolo Claudio , O'Gara Ryan , Kavanagh Saranna E. , Byrne Sadbh E. , Bieszczad Bartosz , Murray Orla , Wiesinger Michael , Lynch Rebecca A. , Nikitin Kirill , Gilheany Declan G.
Published: April 2022

Easily applied enantioselective addition of aliphatic and aromatic Grignard reagents to ketones provides modular and universal access to challenging chiral tertiary alcohols, enabling the straightforward preparation of natural products and APIs.
W exsolution promotes the in situ reconstruction of a NiW electrode with rich active sites for the electrocatalytic oxidation of 5-hydroxymethylfurfural (HMF)
Authors: Xu Gang , Chen Chenyu , Li Mengxia , Ren Xinyi , Hu Lianggao , Wu Chengrong , Zhuang Yu , Wang Fanan
Published: April 2022

W exsolution induces surface defects, promoting the in situ self-reconstruction and formation of high-valance Ni with superior activity towards HMFOR.
The effect of halogenation of salicylaldehyde on the antiproliferative activities of {Δ/Λ-[Ru(bpy)2(X,Y-sal)]BF4} complexes
Authors: Taghizadeh Shool Maryam , Amiri Rudbari Hadi , Gil-Antón Tania , Cuevas-Vicario José V. , García Begoña , Busto Natalia , Moini Nakisa , Blacque Olivier
Published: April 2022

In order to evaluate the impact of halogen substituents on antiproliferative activities, five {△/Λ-[Ru(bpy)2(X,Y-sal)]BF4} complexes were synthesized and characterized.
Revisiting the assignment of innocent and non-innocent counterions in lanthanide(iii) solution chemistry
Authors: Kofod Nicolaj , Storm Thomsen Maria , Nawrocki Patrick , Sørensen Thomas Just
Published: April 2022

Does the counter ion bind or is it ‘innocent’? An ongoing debate in lanthanide coordination chemistry.
Steps towards a nature inspired inorganic crystal engineering
Authors: Grepioni Fabrizia , Casali Lucia , Fiore Cecilia , Mazzei Luca , Sun Renren , Shemchuk Oleksii , Braga Dario
Published: April 2022

Crystal engineering is used for property modification of organic solidsviacocrystallization with inorganic salts, to tackle chiral resolution, enzyme inhibition and antimicrobial resistance in a frame of cross-disciplinary scientific expertise.
Potential benefits of egg white hydrolysate in the prevention of Hg-induced dysfunction in adipose tissue
Authors: Rizzetti Danize Aparecida , Corrales Patricia , Uranga-Ocio José Antonio , Medina-Gómez Gema , Peçanha Franck Maciel , Vassallo Dalton Valentim , Miguel Marta , Wiggers Giulia Alessandra
Published: April 2022

EWH prevented the morphological and metabolic disorder induced by chronic Hg exposure at low doses, by improving antioxidant defenses, inactivating pro-apoptotic pathways and normalizing the mRNA expression of PPARs and adipokines.
Lawsone-bentonite hybrid systems for pH-dependent sustained release of ciprofloxacin
Authors: Sirajunnisa P. , Sabna Cheemadan , Aswin A. , Prathapan S. , Sailaja G. S.
Published: April 2022

Biocompatible lawsone-bentonite hybrid systems for pH-dependent sustained release of ciprofloxacin.
Distinguished performance of biogenically synthesized reduced-graphene-oxide-based mesoporous Au–Cu2O/RGO ternary nanocomposites for sonocatalytic reduction of nitrophenols in water
Authors: Yadav Sushma , Chauhan Maruf , Jacob MercyKutty , Malhotra Priti
Published: April 2022

Au-Cu2O supported on reduced graphene oxide was synthesised employing a novel one pot greener approach using sugarcane bagasse waste and Fehling’s solution. It was used for catalytic reduction of nitrophenols under ultrasonic irradiation in water.
Binding of polar and hydrophobic molecules at the LiCoO2(001)-water interface: force field development and molecular dynamics simulations
Authors: Liang Dongyue , Liu Juan , Heinz Hendrik , Mason Sara E. , Hamers Robert J. , Cui Qiang
Published: April 2022

A classical model in the framework of the INTERFACE force field has been developed for treating the LiCoO2(LCO) (001)/water interface.
Ultralow-threshold six-photon-excited upconversion lasing in a plasmonic microcavity
Authors: Tang Ziying , Zheng Huying , Wang Yaqi , Wang Runchen , Qiu Zhiren , Shen Yan , Zhou Jie , Su Shichen , Li Lin , Zhu Hai
Published: April 2022

Ultralow-threshold six-photon absorption upconversion lasing in plasmonic cavity is realized. The cavity supports large overlap between the optical field and medium, resulting in the Purcell factor being five times larger than that of bare cavity.
A six-fold difference in structure results in a six-order difference in conductivity: silica shell nanoarchitectonics on carbon black particles
Authors: Yoshida Takaaki , Ogawa Makoto
Published: April 2022

The conductivity of the film was affected by the thickness of the silica shell on carbon black.
Fluorescent dyes with multiple quaternary ammonium centers for specific image discrimination and Gram-positive antibacterial activity
Authors: Wang Siqi , Cong Zisong , Xu Zhiqin , Ban Shurong , Song Heng
Published: April 2022

Three quaternary ammonium compounds (QACs), TPQA, T2PQA, and T3PQA, were synthesized and employed in antimicrobial tests against E. coli and S. aureus.
Structural investigation of the efficient capture of Cs+ and Sr2+ by a microporous Cd–Sn–Se ion exchanger constructed from mono-lacunary supertetrahedral clusters
Authors: Zhu Jia-Ying , Cheng Lin , Zhao Yi-Ming , Li Meng-Yu , Wang Zi-Zhao , Wang Juan , Wang Cheng , Wang Kai-Yao
Published: April 2022

Efficient remediation of Cs+ and Sr2+ was achieved by CdSnSe-1 ion exchanger, whose robust framework constructed from mono-lacunary supertetrahedral clusters facilitated the structural investigation of the capture and elution at molecular level.
Highly diastereoselective synthesis of an octahydro-1H-cyclpenta[c]pyridine skeleton via a Pd/Au-relay catalyzed reaction of (Z)-1-iodo-1,6-diene and alkyne
Authors: Chi Xiaochen , Xia Tong , Yang Yi , Cao Tong , Zhang Daopeng , Liu Hui
Published: April 2022

The octahydro-1H-cyclopenta[c]pyridine skeletons exist in a broad spectrum of bioactive natural products, and the development of efficient and convenient protocols to construct this skeleton remains a challenging task.