bluuebunny/crossref_metadata_2025_split huggingface dataset:
Atomic-scale identification of the active sites of nanocatalysts
Authors: Yang Yao , Zhou Jihan , Zhao Zipeng , Sun Geng , Moniri Saman , Ophus Colin , Yang Yongsoo , Wei Ziyang , Yuan Yakun , Zhu Cheng , Liu Yang , Sun Qiang , Jia Qingying , Heinz Hendrik , Ciston Jim , Ercius Peter , Sautet Philippe , Huang Yu , Miao Jianwei (John) 
Published: August 2022

Abstract
Heterogeneous catalysts play a key role in the chemical and energy industries1. To date, most industrial-scale heterogeneous catalytic reactions have relied on nanocatalysts2,3. However, despite significant progress from theoretical, experimental and computational studies4-18, identifying the active sites of alloy nanocatalysts remains a major challenge. This limitation is mainly due to an incomplete understanding of the three-dimensional (3D) atomic and chemical arrangement of different constituents and structural reconstructions driven by catalytic reactions19-22. Here, we use atomic electron tomography23 to determine the 3D local atomic structure, surface morphology and chemical composition of 11 Pt alloy nanocatalysts for the electrochemical oxygen reduction reaction (ORR). We reveal the facet, surface concaveness, structural and chemical order/disorder, coordination number, and bond length with unprecedented 3D atomic detail. The experimental 3D atomic coordinates are used by first-principles trained machine learning to identify the active sites of the nanocatalysts, which are corroborated by electrochemical measurements. A striking feature is the difference of the ORR activity of the surface Pt sites on the nanocatalysts by several orders of magnitude. Furthermore, by analyzing the structure-activity relationship, we formulate an equation named the local environment descriptor to balance the strain and ligand effects and gain quantitative insights into the ORR active sites of the Pt alloy nanocatalysts. The ability to determine the 3D atomic structure and chemical composition of realistic nanoparticles coupled with machine learning could transform our fundamental understanding of the catalytic active sites and provide a guidance for the rational design of optimal nanocatalysts.
Upcycling yield trial data using a weather-driven crop growth model
Authors: Shimono Hiroyuki , Abe Akira , Kim Chyon , Sato Chiashi , Iwata Hiroyoshi 
Published: August 2022

Abstract
Screening new cultivars through yield trials in multiple environments has improved crop yields, but the accumulated data from these trials has not been effectively reused. We propose a simple method that quantifies cultivar-specific characteristics of productivity using two regression coefficients for yield-ability (β) and yield-plasticity (α). The recorded yields of each cultivar were expressed using a unique linear regression in response to the theoretical potential yield calculated by a weather-driven crop growth model called the “YpCGM method.” We applied this analysis to 72,510 independent datasets from yield trials of rice (Oryza sativa L.) that used 237 core cultivars measured in breeding programs at 110 locations in Japan over 38 years. The coefficients of β and α differed among the 237 cultivars, with values ranging from 2.5 to 7.3 t/ha and from –0.23 to +0.95, respectively. Genomic prediction validated the values of these two coefficients by a 10-fold cross-validation based on pedigree information and the rice genome’s 91,800 single-nucleotide polymorphisms. The YpCGM method can upcycle accumulated yield data for use in genetic gain analysis and genome-wide association studies to guide future breeding programs in developing new cultivars suitable for the world’s changing climate.
Nischarin expression may have differing roles in male and female melanoma patients
Authors: Ostojić Marija , Jevrić Marko , Mitrović-Ajtić Olivera , Tanić Miljana , Čavić Milena , Srdić-Ra Tatjana , Grahovac Jelena 
Published: August 2022

Abstract
Due to the development of resistance to previously effective therapies, there is a constant need for novel treatment modalities for metastatic melanoma. Nischarin (NISCH) is a druggable scaffolding protein reported as a tumor suppressor and a positive prognostic marker in breast and ovarian cancers through regulation of cancer cell survival, motility and invasion. The aim of this study was to examine the expression and potential role of nischarin in melanoma. We found that nischarin expression was decreased in melanoma tissues compared to the uninvolved skin, and this was attributed to the presence of microdeletions and hyper-methylation of the NISCH promoter in the tumor tissue. In addition to the previously reported cytoplasmic and membranous localization, we observed nischarin in the nuclei in melanoma patients’ tissues. NISCH expression in primary melanoma had favorable prognostic value for female patients, but, unexpectedly, high NISCH expression predicted worse prognosis for males. Gene set enrichment analysis suggested significant sex-related disparities in predicted association of NISCH with several signaling pathways, as well as with different tumor immune infiltrate composition in male and female patients. Taken together, our results imply that nischarin may have a role in melanoma progression, but that fine-tuning of the pathways it regulates is sex-dependent.
Persisting cognitive impairment predicts functional dependence at 1 year after stroke and transient ischemic attack: a longitudinal, cohort study
Authors: Liao Xiaoling , Zuo Lijun , Pan Yuesong , Xiang Xianglong , Meng Xia , Li Hao , Zhao Xingquan , Wang Yilong , Shi Jiong , Wang Yongjun 
Published: August 2022

Abstract
Objective: Minor stroke or transient ischemic attack (TIA) usually have mild and nondisabling symptoms, and these physical deficits may recover to some extent, however, part of them still suffer from cognitive impairment and poor outcomes. We conducted a study to determine the relationship between cognition and poor outcomes. Methods—The data of this study come from the impairment of cognition and Sleep (ICONS) after acute ischemic stroke or transient ischemic attack in Chinese patients study. A total of 1675 minor stroke patients and TIA patients were finally recruited. Patients’ cognition were evaluated by Montreal Cognitive Assessment (MoCA) scale at 2-week (2w), 3 months (3m) and 1 year(1y). Cognitive impairment (CI) was defined as MoCA score≤22. According to MoCA score, patients were divided into 4 groups: no PSCI group: with MoCA-2w＞22 and MoCA-3m＞22; improved PSCI group: with MoCA-2w≤2 and MoCA-3m＞22;delayed PSCI group: MoCA-2w＞22 and MoCA-3m≤22; persisting PSCI group: with MoCA-2w≤22 and MoCA-3m≤22. Results—There were 818 patients (48.84%) have PSCI at baseline. And there were 123 patients (15%) have stroke disability defined by mRS ≥2 at 3 months in CI group. The persisting PSCI group was a significant predictor of functional dependence at 3 months and 1 year after stroke and when adjusted for covariates such as gender, age, history of stroke, depression and intracranial atherosclerotic stenosis, stroke subtype and acute infarction type. Conclusion: Persisting PSCI increased the risk of poor functional outcome after 3 months and 1 year follow-up. These high-risk individuals should be identified for targeted rehabilitation and counseling to improve longer-term post-stroke outcome.
Genomic prediction of agronomic and malting quality traits in six-rowed winter barley
Authors: Charmet Gilles , Pin Pierre , Schmitt Marc , Leroy Nathalie , Claustres Bruno , Burt Christopher , Genty Amélie 
Published: August 2022

Abstract
While two-rowed barley is usually preferred for malting and beer-making, six-rowed malting barley varieties appear in Europe around 30 years ago, and several breeders have specific improvement programs on this specific germplasm. In this study, we evaluated the feasibility of genomic prediction for yield and malting related traits using 679 breeding lines from two French barley breeders, as well as a set of recently registered varieties. These lines were evaluated in five locations and two harvest years in an unbalanced design. Although the germplasm from the two breeders does show some trend towards differentiation, globally the whole panel did not show a clear-cut genetic structure. Predictive ability of GBLUP was evaluated through random cross-validation within and across breeder sets, and using cross-prediction between breeder sets. Results show moderate to high predictive ability (PA), particularly for malt friability and b-glucan content, for which predictive ability of 0.8 was obtained with training populations as small as 96 registered varieties and across breeding sets. The long range of useful linkage disequilibrium in this particular germplasm allows using as few as 2,000 to 5,000 markers to obtain high PA. Other prediction methods such as Bayesian LASSO, Bayes Cpi or EGBLUP not improve predictive ability. These results are very encouraging for implementing GS prediction of malting quality traits in applied breeding programs
Assessing the health risks associated with elevated manganese and iron in groundwater in Sreemangal and Moulvibazar Sadar, Bangladesh
Authors: Rushdi Muhtasimul Islam , Basak Rony , Das Priyanka , Ahamed Tanvir , Bhattacharjee Shubhra 
Published: August 2022

Abstract
The principal source of drinking water in Bangladesh is groundwater tapped through tubewells. Studies on the concentrations of Mn and Fe in groundwater have been conducted in two hilly areas: Moulavibazar Sadar and Sreemangal upazila in the district of Moulavibazar, where groundwater samples were collected from 23 publicly accessible tubewells. Graphite furnace Atomic Absorption Spectrometer was used to identify the concentration of Mn and Fe in groundwater. Results demonstrated that 73% and 69% of the groundwater samples from the studied areas contained levels of Mn and Fe above the permissible limits for drinking water, respectively. Furthermore, water quality index analysis indicated that 34.8% of samples had poor water quality, while only 17.3% had excellent water quality. Hazard indexes (HI) were used for adults and children to determine the risk of drinking water contaminated with Mn and Fe. The HI values of children ranged from 0.76 to 55.31 and 14.58 to 46.63, respectively, with a respective mean of 18.85 and 27.52 for Moulvibazar Sadar and Sreemanagal. For adults, Moulvibazar Sadar and Sreemangal had respective means of 2.58 and 3.12 for HI, ranging from 0.79 to 4.54 and from 1.38 to 6.04. This result implied that the health risks associated with non-carcinogenic elements: Mn and Fe are more prevalent among children than adults in the study area.
Curvilinear Regression Analysis of Benzenoid Hydrocarbons and Computation of Some Reduced Reverse Degree Based Topological Indices for Hyaluronic Acid - Paclitaxel Conjugates
Authors: Ravi Vignesh , Desikan Kalyani 
Published: August 2022

Abstract
Graph theoretical molecular descriptors alias topological indices are a convenient means for expressing in numerical form the chemical structure encoded in a molecular graph. The structure descriptors derived from molecular graphs are widely used in Quantitative Structure-Property Relationship (QSPR) and Quantitative Structure-Activity Relationship (QSAR) studies. The reason for introducing new indices is to obtain predictions of target properties of considered molecules that are better than the predictions obtained using already known indices. In this paper, we apply the reduced reverse degree based indices introduced in 2021 by Vignesh et al. In the QSPR analysis, we first compute the reduced reverse degree based indices for a family of benzenoid hydrocarbon molecules and then we obtain the correlation with the Physico-chemical properties of the considered molecules. We show that all the properties taken into consideration for the benzenoid hydrocarbons can be very effectively predicted by the reduced reverse degree based indices. Further, we compute the defined reduced reverse degree based topological indices for Hyaluronic Acid-Paclitaxel Conjugates (HAP) n , n ≥ 1.
A smooth particle dynamics method considering material point failure for crack propagation simulation applied in rock mechanics
Authors: Gao Yiwei , Xu Tao , Gu Hongyan , Ren Xuhua , Zhang Jixun , Xiang Xun , Xin Zhenyang 
Published: August 2022

Abstract
The numerical simulation of rock fracture mechanics has been a major research hotspot and challenging area in the field of rock mechanics. Based on this background, a smooth particle dynamics numerical simulation method (RGIMP) is proposed to consider the failed material point. The RGIMP algorithm is simple in form, does not need to use multiple velocity fields, takes advantage of the efficient computational efficiency and stability of the GIMP itself, and simulates the brittle fracture process of the rock by the failure process of the material point, and the resulting cracks are display cracks. The accuracy of the RGIMP algorithm proposed in this paper was verified by uniaxial compressive numerical simulations of single-cleft standard cube specimen, double-cleft standard cube specimen, and double-cleft Brazilian disc specimen. The research results provide a certain reference for the application of smooth particle dynamics methods in rock mechanics engineering and understanding of rock fracture mechanisms.
Polymorphisms in Plasmodium falciparum Dihydropteroate Synthetase (540pfdhps) Gene Responsible for Sulphadoxine–pyrimethamine Resistant Malaria in Jos, Nigeria
Authors: Nwankwo Nelson Jehosephat , Paul Joel , Longdet Ishaya Yohanna , Kutshik Richard Joseph 
Published: August 2022

Abstract
Background: The World Health Organization (WHO) recommends sulfadoxine–pyrimethamine (SP) for use as an intermittent preventive medication in malaria-endemic regions to help reduce the global malaria burden in a susceptible population. The therapeutic efficacy of the SP is impaired by growing SP resistance (SPR). Resistance to sulphadoxine and pyrimethamine has previously been linked to mutations in the dihydrofolate reductase (dhfr) and dihydropteroate synthetase (dhps) genes. As a result, molecular research into Plasmodium falciparum's genetic makeup will aid in the development of new antimalarial medications as well as the improvement of existing ones.Methods: The dihydropteroate Synthetase gene (dhps) was used as a marker to study SP resistance in 100 malaria cases. The DNA of the parasite was isolated from whole blood samples obtained and kept in EDTA bottles using the Zymo extraction kits' technique. PCR and gel electrophoresis were used to identify the Plasmodium genus, Plasmodium falciparum, and the 540-dihydropteroate synthetase gene. Sangar sequencing was utilized for sequencing, and nucleotide blast, blastx, and querry-anchored alignment view with dot of the NCBI tool were employed for bioinformatic analysis.Results: Only 50% of the clinically tested samples were positive for Plasmodium genus, 96% for Plasmodium falciparum, and point mutations in the pfdhps gene at codon K540E in 16.67% of the isolates, according to the findings. The sequence alignment of the parasite gene's resultant nucleotide indicates a point mutation in the nucleotide sequence. Despite the fact that a point mutation occurred in the DNA's coding region, there is no mutation when the nucleotide sequence is translated into amino acids.Conclusion: Plasmodium falciparum is the most common malaria species in Jos, with more than nine out of 10 (96%) malaria patients testing positive for the parasite. The discovered mutation has no influence on the amino acid sequence, and consequently has no effect on the protein's functionality. It's possible that the reported resistance isn't attributable to a mutation in the 540-dihydropteroate synthetase gene, but rather to other factors mentioned in the literature.Trial Registration: Plateau Specialist Hospital's institutional review committee/boards accepted the research protocol, and ethical clearance was obtained. NHREC/05/01/2010b is the registration number, and it was obtained on December 11, 2019.
Actively transcribed rDNA and distal junction (DJ) sequence determine association of NORs with nucleoli
Authors: Liskovykh Mikhail , Petrov Nikolai S. , Noskov Vladimir N. , Masumoto Hiroshi , Earnshaw William C. , Schlessinger David , Shabalina Svetlana A. , Larionov Vladimir , Kouprina Natalay 
Published: August 2022

Abstract
Although they are organelles without a limiting membrane, nucleoli have an exclusive structure, built upon the rDNA-rich acrocentric short arms of five human chromosomes (nucleolar organizer regions or NORs). This has raised the question: what are the structural features of a chromosome required for its inclusion in a nucleolus? Previous work has suggested that sequences adjacent to the tandemly repeated rDNA repeat units (DJ, distal junction sequence) may be involved, and we have extended such studies by addressing several issues related to the requirements for association of NORs with nucleoli. We exploited both a set of somatic cell hybrids containing individual human acrocentric chromosomes and a set of Human Artificial Chromosomes (HACs) carrying different parts of a NOR, including an rDNA unit or DJ or PJ (proximal junction) sequence. Association of NORs with nucleoli was increased when constituent rDNA was transcribed and may be also affected by the status of heterochromatin blocks formed next to the rDNA arrays. Furthermore, our data suggest that a relatively small size DJ region, highly conserved in evolution, is also involved, along with the rDNA repeats, in localization of p-arms of acrocentric chromosomes in nucleoli. Thus, we infer a cooperative action of rDNA sequence - stimulated by its activity - and sequences distal to rDNA contributing to incorporation into nucleoli. Analysis of NOR sequences also identified LncRNA_038958 in the DJ, a candidate transcript with the region of the suggested promoter that is located close to the DJ/rDNA boundary and contains CTCF binding sites. This LncRNA may affect RNA Polymerase I and nucleolar activity. Our findings provide the basis for future studies to determine which RNAs and/or proteins interact critically with NOR sequences to organize the higher order structure of nucleoli and their function in normal cells and pathological states, including ribosomopathies.
Potential Usefulness of Tracking Head Movement via a Wearable Device for Equilibrium Function Testing at Home
Authors: Yamanobe Yoshiharu , Fujioka Masato , Ohashi Masanao , Ozawa Hiroyuki 
Published: August 2022

Abstract
Many studies have reported the use of wearable devices to acquire biological data for the diagnosis and treatment of various diseases. Balance dysfunction, however, is difficult to evaluate in real time because the equilibrium function is conventionally examined using a stabilometer installed on the ground. Here, we used a wearable accelerometer that measures head motion to evaluate balance and examined whether it performs comparably to a conventional stabilometer. We constructed a simplified physical head-feet model that simultaneously records “head” motion measured using an attached wearable accelerometer and center-of-gravity motion at the “feet”, which is measured using an attached stabilometer. Total trajectory length (r = 0.818, p -false discovery rate [FDR] = 0.004) and outer peripheral area (r = 0.691, p -FDR = 0.026) values measured using the wearable device and stabilometer were significantly positively correlated. Root mean square area values were not significantly correlated with wearable device stabilometry but were comparable. These results indicate that wearable, widely available, non-medical devices may be used to assess balance outside the hospital setting, and new approaches for testing balance function should be considered.
A multiple-tool method for fast FEM simulation of incremental sheet forming process
Authors: Liu Zhigang , Kumar Dharmesh , Jirathearanat Suwat , Wong Wei Hin 
Published: August 2022

Abstract
In this paper, we proposed a multi-tool modeling method to reduce the finite element simulation computational time of incremental sheet forming (ISF) process. The aim is to study the computation efficiency and the prediction accuracy of thickness reduction and spring-back of ISF part using multi-tool simulation model. The tool paths necessary for this method were generated by an in-house code and can be extended for more complex geometries of ISF parts. The proposed multi-tool method allows for tremendous reductions in CPU time. To verify the proposed method, simulation models of ISF truncated cones shape were compared to the experimental results in terms of thickness distribution, forming forces and final part geometrical profile. The comparison results show that the developed multi-tool simulation approach can reduce the CPU time by up to 90% with satisfactory geometric accuracy as compared to traditional FE model. This study provides an important guideline for using FE simulation in design and manufacturing of large industry-sized ISF parts.
Validation and Clinical Evaluation of an Ultra-performance Liquid Chromatography Ultraviolet Method for Quantifying Isavuconazole in Routine Clinical Practice
Authors: PEÑA-LORENZO Diego , REBOLLO Noemí , SÁNCHEZ-HERNÁNDEZ José German , PÉREZ-BLANCO Jonás Samuel , VÁZQUEZ-LÓPEZ Lourdes , OTERO María José , ZARZUELO-CASTAÑEDA Aránzazu 
Published: August 2022

Abstract
An ultra-performance liquid chromatography ultraviolet detector (UPLC-UV) method for quantifying isavuconazole in plasma has been developed. The method involves simple plasma precipitation by UPLC with a reversed phase C18 column at 40ºC coupled with ultraviolet detection set at a wavelength of 285 nm. The sample manager was operated at 20º C and the sample injection was 10 µl in full-loop model.The method was validated over the concentration range of 0.25-15.0 µg/ml and proved to be reliable and reproducible with an average percentage of recoveries of 99.96% ± 5.36% and inter- and intra-day variation coefficients lower than 10.5% in all cases. In addition, the method is simple, fast, and inexpensive and was successfully applied in determining 58 samples from 18 patients being treated with isavuconazole. Thus, the method proposed would be useful to facilitate the implementation of therapeutic drug monitoring (TDM) for personalizing isavuconazole treatment in invasive fungal infections.