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Reaction Mechanism of Actin ATP Hydrolysis Studied by QM/MM Calculations

Chemical Research in Chinese Universities 2024年第5期40卷 849-855页

作者： WANG Yiwen LIN Lirui xu Li-Yan LI En-Min dong Geng Department of Biochemistry and Molecular Biology Shantou University Medical CollegeShantou515041P.R.China Department of Bioinformatics Shantou University Medical CollegeShantou515041P.R.China Medical Informatics Research Center Shantou University Medical CollegeShantou515041P.R.China Key Laboratory of Molecular Biology in High Cancer Incidence Coastal Area of Guangdong Higher Education Institutes Shantou University Medical CollegeShantou515041P.R.China Cancer Research Center Shantou University Medical CollegeShantou515041P.R.China Guangdong Provincial Key Laboratory of Infectious Diseases and Molecular Immunopathology Shantou University Medical CollegeShantou515041P.R.China

Actin fibers are an important part of the cytoskeleton,providing vital support for the plasma *** function is driven by its ATPase(ATP:adenosine triphosphate)activity,i.e.,ATP+H_(2)O→ADP+*** seemingly simple reaction has attracted much attention because the hydrolysis of ATP provides energy to support life ***,the reaction mechanism of ATP hydrolysis in actin is not *** order to gain deep insights into the functions of actin,it is essential to elucidate the reaction mechanism of the actin ATP *** this paper,we have studied the reaction mechanism of the ATP hydrolysis in actin by the combined quantum mechanical and molecular mechanics(QM/MM)*** results show that 1)bond cleavage of the Pγ—OS of ATP and bond formation between oxygen of the lytic water and Pγatoms take place simultaneously,and this is the rate-limiting step of the hydrolysis;2)the proton on the lytic water transfers to the phosphate to form H_(2)P_(γ)O_(4)−via one bridge *** energy barrier of the complete reaction is 17.6 kcal/mol(1 kcal=4.184 kJ),which is in high agreement with the experimental value.

关键词： Actin Adenosine triphosphate(ATP)hydrolysis Quantum mechanical and molecular mechanics(QM/MM) Reaction mechanism

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Hemichorea in patients with temporal lobe infarcts: Two case reports

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World Journal of Clinical Cases 2024年第4期12卷 806-813页

作者： xu-dong Wang Xing Li Chun-Lian Pan Department of Neurology Puren Hospital Affiliated to Wuhan University of Science and TechnologyWuhan 430081Hubei ProvinceChina School of Medicine Wuhan University of Science and TechnologyWuhan 430065Hubei ProvinceChina

BACKGROUND Hemichorea and other hyperkinetic movement disorders are uncommon present-ations of stroke and are usually secondary to deep infarctions affecting the basal ganglia and ***,temporal ischemic lesions causing hemichorea are *** report the cases of two patients with acute ischemic temporal lobe infarct strokes that presented as *** SUMMARY Patient 1:An 82-year-old woman presented with a 1-mo history of involuntary movement of the left extremity,which was consistent with *** diffusion-weighted imaging(DWI)revealed an acute ischemic stroke that predominantly affected the right temporal cortex,and magnetic resonance angiography of the head showed significant stenosis of the right middle cerebral artery(MCA).Treatment with 2.5 mg of olanzapine per day was *** she was discharged from the hospital,her symptoms appeared to have improved compared with those previously ***-seven days after the first admission,she was readmitted due to acute ischemic *** tomogra-phy perfusion showed marked hypoperfusion in the right MCA *** emergency transfemoral cerebral angiogram was performed and showed severe stenosis in the M1 segment of the right *** percutaneous transluminal angioplasty was successfully performed,abnormal movements or other neuro-logic problems did not *** 2:A 76-year-old man was admitted to our hospital for a 7-d history of right-upper-sided involuntary *** showed an acute patchy ischemic stroke in the left temporal lobe without basal ganglia *** diffusion tensor imaging confirmed fewer white matter fiber tracts on the left side than on the opposite *** with 2.5 mg of olanzapine per day improved his condition,and he was *** When acute hemichorea suddenly appears,temporal cortical ischemic stroke should be considered a possible *** addition,hemichorea may be a sign of impending cerebral infarcti

关键词： Acute ischemic stroke Temporal ischemic stroke Movement disorders Cortical hemichorea Case report

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Effectively improving the extreme-pressure capacity of a class of intercalated zirconium phosphate materials

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Science China(Technological Sciences) 2024年第3期67卷 753-764页

作者： NIU WenXing ZHAO XinRui YUAN Min HOU ZhiGuo LIU Lei xu Hong dong JinXiang Shanxi Key Laboratory of Chemical Product Engineering Cllege of Chemical Engineering and TechnologyTaiyuan University of TechnologyTaiyuan 030024China School of Chemical and Environmental Engineering Pingdingshan UniversityPingdingshan 467000China

We studied different long-chain ammonium ions intercalated zirconium phosphate α-ZrP, methylamine intercalated ZrP(MAZrP), tetramethylammonium hydroxide intercalated ZrP(TMAH-ZrP), dodecyltrimethylammonium bromide intercalated ZrP(DTAB-ZrP), and stearyl trimethyl ammonium bromide intercalated ZrP(STAB-ZrP) as grease co-additives in combination with isobutylene sulfide(SIB). The grease with co-additives displayed excellent extreme-pressure and anti-wear ***, the combination of the longest chain ammonium ion intercalated zirconium phosphate, STAB-ZrP/SIB, had the best tribological properties. In comparison to α-ZrP, the advantage of STAB-ZrP was that it did not form a large area of the dense physical film like α-ZrP on the worn surface, but rather gave the SIB a chance to contact with the fresh metal surface to generate a chemical film. Therefore, the sub-micron physical film and nanoscale chemical film always exist side by side on the contact surface during the friction process. This intercalated α-ZrP/SIB additive has great potential for use in harsh operating conditions.

关键词： intercalatedα-ZrP/SIB physical film chemical film tribological properties

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Benchmarking Algorithms for Gene Set Scoring of Single-cell ATAC-seq Data

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Genomics, Proteomics & Bioinformatics 2024年第2期22卷 27-42页

作者： Xi Wang Qiwei Lian Haoyu dong Shuo xu Yaru Su Xiaohui Wu Pasteurien College Suzhou Medical College of Soochow UniversitySoochow UniversitySuzhou 215000China Department of Automation Xiamen UniversityXiamen 361005China College of Mathematics and Computer Science Fuzhou UniversityFuzhou 350116China

Gene set scoring(GSS)has been routinely conducted for gene expression analysis of bulk or single-cell RNA sequencing(RNA-seq)data,which helps to decipher single-cell heterogeneity and cell type-specific variability by incorporating prior knowledge from functional gene ***-cell assay for transposase accessible chromatin using sequencing(scATAC-seq)is a powerful technique for interrogating single-cell chromatin-based gene regulation,and genes or gene sets with dynamic regulatory potentials can be regarded as cell type-specific markers as if in single-cell RNA-seq(scRNA-seq).However,there are few GSS tools specifically designed for scATAC-seq,and the applicability and performance of RNA-seq GSS tools on scATAC-seq data remain to be ***,we systematically benchmarked ten GSS tools,including four bulk RNA-seq tools,five scRNA-seq tools,and one scATAC-seq ***,using matched scATAC-seq and scRNA-seq datasets,we found that the performance of GSS tools on scATAC-seq data was comparable to that on scRNA-seq,suggesting their applicability to ***,the performance of different GSS tools was extensively evaluated using up to ten scATAC-seq ***,we evaluated the impact of gene activity conversion,dropout imputation,and gene set collections on the results of *** show that dropout imputation can significantly promote the performance of almost all GSS tools,while the impact of gene activity conversion methods or gene set collections on GSS performance is more dependent on GSS tools or ***,we provided practical guidelines for choosing appropriate preprocessing methods and GSS tools in different application scenarios.

关键词： Single-cell ATAC-seq Gene set scoring Pathway analysis Single-cell RNA-seq Benchmark

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Mechanism of slag pellets sticking on the wall of reduction pot in magnesium production by Pidgeon process

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Journal of Magnesium and Alloys 2024年第6期12卷 2397-2412页

作者： Jilei xu Jinhui Liu dong Guo Mao Chen Peixu Yang Rongbin Li Shaojun Zhang School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China Henan Province Industrial Technology Research Institute of Resources and Materials Zhengzhou UniversityZhengzhou 450001China School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing 100083China

In the preparation of magnesium by Pidgeon process,the phenomenon slag pellets sticking on the wall of reduction pot always appear,and the glaze sticking on the inner wall of the reduction pot is difficult to *** mechanism of this phenomenon is studied in this work by X-ray fluorescence spectrometer(XRF)measurement,electron probe microanalyzer scanning(EPMA)analysis,differential scanning calorimetry(DSC)analysis,and thermodynamic *** main components of the glaze are MgO,Ca_(12)Al_(14)F_(2)O_(32),CaF_(2),CaO,and a small amount of Ca_(4)Si_(2)O_(7)F_(2).The solid-liquid transition temperature of Ca_(12)Al_(14)F_(2)O_(32)and CaF_(2)is close to the production temperature of Pidgeon process,which leads to the bonding between the slag pellets and the pot *** loss of CaF_(2)in glaze layer will reduce the total amount of liquid phase and increase the temperature at which Ca_(12)Al_(14)F_(2)O_(32)is completely transformed into liquid phase,which causes glaze layer sticking on the inner wall of the reduction pot.

关键词： Pidgeon process Glaze Ca_(12)Al_(14)F_(2)O_(32) CaF_(2) Solid-liquid transition

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A privacy-preserving data aggregation system based on blockchain in VANET

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Blockchain(Research and Applications) 2024年第3期5卷 140-152页

作者： Ruicheng Yang Guofang dong Zhengnan xu Juangui Ning Jianming Du School of Electrical Information Technology Yunnan Minzu UniversityKunming 650500China Yunnan Key Laboratory of Unmanned Autonomous System Kunming650500China

In the realm of vehicular ad hoc networks(VANETs),data aggregation plays a pivotal role in bringing together data from multiple vehicles for further processing and *** data feedback can significantly impact vehicle operations,control,and overall safety,necessitating the assurance of security in vehicular data *** the security risks and challenges inherent in data aggregation within VANETs,this paper introduces a blockchain-based scheme for secure and anonymous data *** proposed scheme integrates cloud computing with blockchain technology,presenting a novel blockchain-based data aggregation system that robustly supports efficient and secure data collection in *** key escrow resilience mechanisms,the solution ensures the security of system keys,preventing the security problems caused by keys generated by third parties alone in the ***,through secondary data aggregation,fine-grained data aggregation is achieved,providing effective support for cloud services in *** effectiveness of the proposed scheme is confirmed through security analysis and performance evaluations,demonstrating superior computational and communication efficiency compared existing alternatives.

关键词： Vehicular ad hoc networks Data aggregation Blockchain Key escrow resilience Anonymity

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A deep Q-learning model for sequential task offloading in edge AI systems

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Intelligent and Converged Networks 2024年第3期5卷 207-221页

作者： dong Liu Shiheng Gu Xinyu Fan xu Zheng Department of Computer Science and Engineering University of Electronic Science and Technology of ChinaChengdu 610000China Shenzhen Institute for Advanced Study University of Electronic Science and Technology of ChinaShenzhen 515100China Department of Information and Software Engineering University of Electronic Science and Technology of ChinaChengdu 610000China

Currently,edge Artificial Intelligence(AI)systems have significantly facilitated the functionalities of intelligent devices such as smartphones and smart cars,and supported diverse applications and *** fundamental supports come from continuous data analysis and computation over these *** the resource constraints of terminal devices,multi-layer edge artificial intelligence systems improve the overall computing power of the system by scheduling computing tasks to edge and cloud servers for *** efforts tend to ignore the nature of strong pipelined characteristics of processing tasks in edge AI systems,such as the encryption,decryption and consensus algorithm supporting the implementation of Blockchain ***,this paper proposes a new pipelined task scheduling algorithm(referred to as PTS-RDQN),which utilizes the system representation ability of deep reinforcement learning and integrates multiple dimensional information to achieve global task ***,a co-optimization strategy based on Rainbow Deep Q-Learning(RainbowDQN)is proposed to allocate computation tasks for mobile devices,edge and cloud servers,which is able to comprehensively consider the balance of task turnaround time,link quality,and other factors,thus effectively improving system performance and user *** addition,a task scheduling strategy based on PTS-RDQN is proposed,which is capable of realizing dynamic task allocation according to device *** results based on many simulation experiments show that the proposed method can effectively improve the resource utilization,and provide an effective task scheduling strategy for the edge computing system with cloud-edge-end architecture.

关键词： edge computing task scheduling reinforcement learning Rainbow Deep Q-Learning(RainbowDQN)

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Research progress in CALPHAD assisted metal additive manufacturing

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China Foundry 2024年第4期21卷 295-310页

作者： Ya-qing Hou Xiao-qun Li Wei-dong Cai Qing Chen Wei-ce Gao Du-peng He xue-hui Chen Hang Su China Iron&Steel Research Institute Group Beijing 100081China Thermo-Calc Software AB SolnaSE-169Sweden KTH Royal Institute of Technology StockholmSE-100Sweden Central Iron and Steel Research Institute Beijing 100081China

Metal additive manufacturing(MAM)technology has experienced rapid development in recent *** both equipment and materials progress towards increased maturity and commercialization,material metallurgy technology based on high energy sources has become a key factor influencing the future development of *** calculation of phase diagrams(CALPHAD)is an essential method and tool for constructing multi-component phase diagrams by employing experimental phase diagrams and Gibbs free energy models of simple *** combining with the element mobility data and non-equilibrium phase transition model,it has been widely used in the analysis of traditional metal *** development of CALPHAD application technology for MAM is focused on the compositional design of printable materials,the reduction of metallurgical imperfections,and the control of microstructural *** endeavor carries considerable theoretical and practical *** paper summarizes the important achievements of CALPHAD in additive manufacturing(AM)technology in recent years,including material design,process parameter optimization,microstructure evolution simulation,and properties ***,the limitations of applying CALPHAD technology to MAM technology are discussed,along with prospective research directions.

关键词： metal additive manufacturing CALPHAD integrated computational material engineering powder bed fusion material design microstructure simulation

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What is the Role of Gravity,Turbulence and Magnetic Fields in High-mass Star Formation Clouds?

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Research in Astronomy and Astrophysics 2024年第6期24卷 21-27页

作者： An-xu Luo Hong-Li Liu Guang-Xing Li Sirong Pan dong-Ting Yang School of Physics and Astronomy Yunnan UniversityKunming 650091China South-Western Institute for Astronomy Research Yunnan UniversityKunming 650500China

To explore the potential role of gravity,turbulence and magnetic fields in high-mass star formation in molecular clouds,this study revisits the velocity dispersion–size(σ–L)and density–size(ρ–L)scalings and the associated turbulent energy spectrum using an extensive data *** sample includes various hierarchical density structures in high-mass star formation clouds,across scales of 0.01–100 *** observeσ∝L^(0.26)andρ∝L^(-1.54)scalings,converging toward a virial equilibrium state.A nearly flat virial parameter–mass(α_(vir)-M)distribution is seen across all density scales,withα_(vir)values centered around unity,suggesting a global equilibrium maintained by the interplay between gravity and turbulence across multiple *** turbulent energy spectrum(E(k))analysis,based on theσ–L andρ–L scalings,yields a characteristic E(k)∝k^(-1.52).These findings indicate the potential significance of gravity,turbulence,and possibly magnetic fields in regulating dynamics of molecular clouds and high-mass star formation therein.

关键词： ISM:clouds stars:formation stars:kinematics and dynamics

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ACSL3 regulates breast cancer progression via lipid metabolism reprogramming and the YES1/YAP axis

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Cancer Biology & Medicine 2024年第7期21卷 606-635页

作者： Shirong Tan Xiangyu Sun Haoran dong Mozhi Wang Litong Yao Mengshen Wang Ling xu Yingying xu Department of Breast Surgery The First Affliated Hospital of China Medical UniversityShenyang 110000China Department of Thyroid and Breast Surgery Affiliated Hospital of Xuzhou Medical UniversityXuzhou 221000China Department of Medical Oncology The First Hospital of China Medical UniversityShenyang 110000China

Objective:Mitochondrial fatty acid oxidation is a metabolic pathway whose dysregulation is recognized as a critical factor in various cancers,because it sustains cancer cell survival,proliferation,and *** acyl-Co A synthetase long-chain(ACSL)family is known to activate long-chain fatty acids,yet the specific role of ACSL3 in breast cancer has not been ***:We assessed the prognostic value of ACSL3 in breast cancer by using data from tumor ***-of-function and lossof-function assays were also conducted to determine the roles and downstream regulatory mechanisms of ACSL3 in vitro and in ***:ACSL3 expression was notably downregulated in breast cancer tissues compared with normal tissues,and this phenotype correlated with improved survival *** experiments revealed that ACSL3 knockdown in breast cancer cells promoted cell proliferation,migration,and epithelial±mesenchymal ***,ACSL3 was found to inhibitβ-oxidation and the formation of associated byproducts,thereby suppressing malignant behavior in breast ***,ACSL3 was found to interact with YES proto-oncogene 1,a member of the Src family of tyrosine kinases,and to suppress its activation through phosphorylation at *** decrease in activated YES1 consequently inhibited YAP1 nuclear colocalization and transcriptional complex formation,and the expression of its downstream genes in breast cancer cell ***:ACSL3 suppresses breast cancer progression by impeding lipid metabolism reprogramming,and inhibiting malignant behaviors through phospho-YES1 mediated inhibition of YAP1 and its downstream *** findings suggest that ACSL3 may serve as a potential biomarker and target for comprehensive therapeutic strategies for breast cancer.

关键词： Breast cancer lipid metabolism ACSL3 YAP metastasis

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