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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 Shantou Univ Med Coll Dept Biochem & Mol Biol Shantou 515041 Peoples R China Shantou Univ Med Coll Guangdong Higher Educ Inst Key Lab Mol Biol High Canc Incidence Coastal Area Shantou 515041 Peoples R China Shantou Univ Med Coll Med Informat Res Ctr Shantou 515041 Peoples R China Shantou Univ Med Coll Guangdong Prov Key Lab Infect Dis & Mol Immunopath Shantou 515041 Peoples R China Shantou Univ Med Coll Dept Bioinformat Shantou 515041 Peoples R China Shantou Univ Med Coll Canc Res Ctr Shantou 515041 Peoples R China

Actin fibers are an important part of the cytoskeleton, providing vital support for the plasma membrane. This function is driven by its ATPase (ATP: adenosine triphosphate) activity, i.e., ATP+H2O -> ADP+Pi. This seemingly simple reaction has attracted much attention because the hydrolysis of ATP provides energy to support life processes. However, the reaction mechanism of ATP hydrolysis in actin is not clear. In order to gain deep insights into the functions of actin, it is essential to elucidate the reaction mechanism of the actin ATP hydrolysis. In this paper, we have studied the reaction mechanism of the ATP hydrolysis in actin by the combined quantum mechanical and molecular mechanics (QM/MM) calculations. Our results show that 1) bond cleavage of the P gamma-OS of ATP and bond formation between oxygen of the lytic water and P gamma atoms 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 H2P gamma O4-via one bridge water. The 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 MOLECULAR-DYNAMICS SIMULATIONS APPROXIMATION QUANTUM

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Multiscale analysis of fine slag from pulverized coal gasification in entrained-flow bed

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International Journal of Coal Science & Technology 2024年第1期11卷 119-132页

作者： lirui Mao Mingdong Zheng Baoliang Xia Facun Jiao Tao Liu Yuanchun Zhang Shengtao Gao Hanxu Li School of Chemical Engineering Anhui University of Science and TechnologyHuainan232001China School of Earth and Environment Anhui University of Science and TechnologyHuainan232001China Insititute of Energy Hefei Comprehensive National Science CenterHefei230031China

Fine slag(FS)is an unavoidable by-product of coal ***,which is a simple heap of solid waste left in the open air,easily causes environmental pollution and has a low resource utilization rate,thereby restricting the development of energy-saving coal gasification *** multiscale analysis of FS performed in this study indicates typical grain size distribution,composition,crystalline structure,and chemical bonding *** FS primarily contained inorganic and carbon components(dry bases)and exhibited a"three-peak distribution"of the grain size and regular spheroidal as well as irregular *** irregular particles were mainly adsorbed onto the structure and had a dense distribution and multiple pores and *** carbon constituents were primarily amorphous in structure,with a certain degree of order and active sites.C 1s XPS spectrum indicated the presence of C–C and C–H bonds and numerous aromatic *** inorganic components,constituting 90%of the total sample,were primarily silicon,aluminum,iron,and *** inorganic components contained Si–O-Si,Si–O–Al,Si–O,SO_(4)^(2−),and Fe–O *** 2p XPS spectrum could be deconvoluted into Fe 2p_(1/2) and Fe 2p_(3/2) peaks and satellite peaks,while Fe existed mainly in the form of Fe(III).The findings of this study will be beneficial in resource utilization and formation mechanism of fine slag in future.

关键词： Coal gasification Fine slag Multiscale analysis Carbon components Inorganic components

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Interfacial Reaction of Ti6Al4V Lattice Structure-Reinforced VW92 Alloy Matrix Composites

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Acta Metallurgica Sinica(English Letters) 2024年第3期37卷 570-576页

作者： Haijun Wang Renju Cheng Xianhua Chen Mingbo Yang Daiyi Deng lirui Liu Yongfeng Zhou Yanlong Ma Kaihong Zheng Fusheng Pan College of Materials Science and Engineering Chongqing University of TechnologyChongqing 400054China College of Materials Science and Engineering Chongqing UniversityChongqing 400044China Institute of New Materials Guangdong Academy of SciencesGuangzhou 510650China

A novel melting infiltration by ultrasonic vibration was investigated and applied to fabricate Ti6Al4V(TC4)lattice structure-reinforced Mg-10Gd-2Y-1Zn-xZr(refer to VW92 hereafter,x=0,0.5 wt%)alloy matrix *** edge-to-edge matching model indicates that the well-matching and possible orientation relationships(ORs)between theα-Mg andα-Ti,[10-10]_(α-Mg)//[11-23]_(α-Ti) in(0002)_(α-Mg)//(10-10)_(α-Ti) possesses the smallest misfit of 0.4%(f_(r)),and thus theα-Mg grains can nucleate on the TC4 lattice *** reaction occurred in the TC4/VW92+0.5 wt%Zr composites,and the reaction product was confirmed to be Al_(2)Zr_(3),AlZr_(2) andα-Ti(Zr)particles formed by continuous solution of *** the interfacial products,the AlZr_(2) phase is a brittle phase with high-volume fraction,which is not conducive to the load *** generally speaking,theα-Ti(Zr)and theα-Mg tend to form a coherent interface,which is beneficial for improving the interfacial bonding strength of composites.

关键词： TC4 VW92 composites TC4 lattice structure Interfacial reaction Mismatch

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The influence of patterned microporous layer on the proton exchange membrane fuel cell performances

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Nano Research 2024年第7期17卷 6095-6101页

作者： Shunzhong Wang Kadi Hu Wei Chen Yali Cao linan Wang Zhichang Wang lirui Cui Mingzheng Zhou Wei Zhu Hui Li Zhongbin Zhuang State Key Lab of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China State Power Investment Corporation Hydrogen Energy Company Ltd.Beijing 102600China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China Beijing Key Laboratory of Energy Environmental Catalysis Beijing University of Chemical TechnologyBeijing 100029China

The ordered membrane electrode assembly(MEA)has gained much attention because of its potential in improving mass ***,a comprehensive study was conducted on the influence of the patterned microporous layer(MPL)on the proton exchange membrane fuel cell *** patterned MPL is employed,grooves are generated between the catalyst layer and the gas diffusion *** is found that the grooves do not increase the contact resistance,and it is beneficial for water *** the MEA works under low humidity scenarios,the MEA with patterned MPL illustrated higher performance,due to the reduced inner resistance caused by improved water retention,leading to increased ionic ***,when the humidity is higher than 80%or working under high current density,the generated water accumulated in the grooves and hindered the oxygen mass transport,leading to a reduced MEA performance.

关键词： microporous layer patterned proton exchange membrane fuel cell mass transport humidity water reduction

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A fast forward computational method for nuclear measurement using volumetric detection constraints

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Nuclear Science and Techniques 2024年第2期35卷 47-63页

作者： Qiong Zhang lin-Lv lin University of Electronic Science and Technology of China Chengdu 610000China

Owing to the complex lithology of unconventional reservoirs,field interpreters usually need to provide a basis for interpretation using logging simulation *** the various detection tools that use nuclear sources,the detector response can reflect various types of information of the *** Monte Carlo method is one of the primary methods used to obtain nuclear detection responses in complex ***,this requires a computational process with extensive random sampling,consumes considerable resources,and does not provide real-time response ***,a novel fast forward computational method(FFCM)for nuclear measurement that uses volumetric detection constraints to rapidly calculate the detector response in various complex environments is ***,the data library required for the FFCM is built by collecting the detection volume,detector counts,and flux sensitivity functions through a Monte Carlo ***,based on perturbation theory and the Rytov approximation,a model for the detector response is derived using the flux sensitivity function method and a one-group diffusion *** environmental perturbation is constrained to optimize the model according to the tool structure and the impact of the formation and borehole within the effective detection ***,the method is applied to a neutron porosity tool for *** various complex simulation environments,the maximum relative error between the calculated porosity results of Monte Carlo and FFCM was 6.80%,with a rootmean-square error of 0.62 *** field well applications,the formation porosity model obtained using FFCM was in good agreement with the model obtained by interpreters,which demonstrates the validity and accuracy of the proposed method.

关键词： Nuclear measurement Fast forward computation Volumetric constraints

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Enhancing Safety in Autonomous Vehicle Navigation:An Optimized Path Planning Approach Leveraging Model Predictive Control

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Computers, Materials & Continua 2024年第9期80卷 3555-3572页

作者： Shih-lin lin Bo-Chen lin Graduate Institute of Vehicle Engineering National Changhua University of EducationChanghua50007TaiwanChina

This paper explores the application of Model Predictive Control(MPC)to enhance safety and efficiency in autonomous vehicle(AV)navigation through optimized path *** evolution of AV technology has progressed rapidly,moving from basic driver-assistance systems(Level 1)to fully autonomous capabilities(Level 5).Central to this advancement are two key functionalities:Lane-Change Maneuvers(LCM)and Adaptive Cruise Control(ACC).In this study,a detailed simulation environment is created to replicate the road network between Nantun andWuri on National Freeway No.1 in *** MPC controller is deployed to optimize vehicle trajectories,ensuring safe and efficient *** onboard sensors,including vehicle cameras and millimeterwave radar,are used to detect and respond to dynamic changes in the surrounding environment,enabling real-time decision-making for LCM and *** simulation resultshighlight the superiority of the MPC-based approach in maintaining safe distances,executing controlled lane changes,and optimizing fuel ***,the MPC controller effectively manages collision avoidance,reduces travel time,and contributes to smoother traffic flow compared to traditional path planning *** findings underscore the potential of MPC to enhance the reliability and safety of autonomous driving in complex traffic *** research will focus on validating these results through real-world testing,addressing computational challenges for real-time implementation,and exploring the adaptability of MPC under various environmental *** study provides a significant step towards achieving safer and more efficient autonomous vehicle navigation,paving the way for broader adoption of MPC in AV systems.

关键词： Autonomous driving model predictive control(MPC) lane change maneuver(LCM) adaptive cruise control(ACC)

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The Existence of a Meridional Curve in Closed Incompressible Surfaces in Fully Alternating link Complements

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Chinese Annals of Mathematics,Series B 2024年第1期45卷 73-80页

作者： Wei lin School of Mathematical Sciences Dalian University of TechnologyDalian 116024LiaoningChina

Menasco showed that a closed incompressible surface in the complement of a non-split prime alternating link in S^(3) contains a circle isotopic in the link complement to a meridian of the *** on this result,he was able to argue the hyperbolicity of non-split prime alternating links in *** et *** that if F■S×I\L is an essential torus,then F contains a circle which is isotopic in S×I\L to a meridian of *** author generalizes his result as follows:Let S be a closed orientable surface,L be a fully alternating link in S×I\If F ■ S×I\L is a closed essential surface,then F contains a circle which is isotopic in S×I\L to a meridian of L.

关键词： Fully alternating Incompressible surfaces Meridionally incompressible

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Adaptive admittance tracking control for interactive robot with prescribed performance

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Journal of Systems Engineering and Electronics 2024年第2期35卷 444-450页

作者： MENG Qingrui lin Yan School of Automation Science and Electrical Engineering Beihang UniversityBeijing 100190China College of Electrical Engineering and Automation Shandong University of Science and TechnologyQingdao 266590China

An adaptive control approach is presented in this paper for tracking desired trajectories in interactive manipulators. The controller design incorporates prescribed performance functions (PPFs) to improve dynamic performance. Notably, the performance of the output error is confined in an envelope characterized by exponential convergence, leading to convergence to zero. This feature ensures a prompt response from admittance control and establishes a reliable safety framework for interactions. Simulation results provide practical insights,demonstrating the viability of the control scheme proposed in this paper.

关键词： prescribed performance admittance control adaptive control robots

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VOC emitted by biopharmaceutical industries:Source profiles,health risks,and secondary pollution

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Journal of Environmental Sciences 2024年第1期135卷 570-584页

作者： Jiawei Ma lin Li State Key Laboratory of Environmental Aquatic Chemistry Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China National Engineering Laboratory for VOCs Pollution Control Material&Technology University of Chinese Academy of SciencesBeijing 101408China

The biopharmaceutical industry contributes substantially to volatile organic compounds(VOCs)emissions,causing growing concerns and social developmental *** study conducted an on-site investigation of the process-based emission of VOCs from three biopharmaceutical *** the workshops of the three enterprises,26 VOCs were detected,which could be sorted into 4 classes:hydrocarbons,aromatic hydrocarbons,oxygen-containing compounds,and nitrogen-containing *** were the main components of waste gases,accounting for 44.13%-77.85%of the overall ***-based source profiles were compiled for each process unit,with the fermentation and extraction units of tiamulin fumarate being the main source of VOC *** heptanone,vinyl acetate,diethylamine,propylene glycol methyl ether(PGME),and benzene were screened as priority pollutants through a fuzzy comprehensive evaluation *** level concentration simulation results of the Gauss plume diffusion model demonstrated that the diffusivity of VOCs in the atmosphere was relatively high,indicating potential non-carcinogenic and carcinogenic risks 1.5-2 km ***,the process-based formation potentials of ozone and secondary organic aerosols(SOAs)were determined and indicated that N-methyl-2-pyrrolidone,dimethyl heptanone,and PGME should be preferentially controlled to reduce the ozone formation potential,whereas the control of benzene and chlorobenzene should be prioritized to reduce the generation of *** results provide a basis for understanding the characteristics of VOC emission by biopharmaceutical industries and their diffusion,potentially allowing the development of measures to reduce health risks and secondary pollution.

关键词： Biopharmaceutical Volatile organic compound Priority pollutant Exposure risk Secondary pollution

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No Reference Image Sharpness Assessment Based on Global Color Difference Variation

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Chinese Journal of Electronics 2024年第1期33卷 293-302页

作者： Chenyang SHI Yandan lin School of Artificial Intelligence Anhui Polytechnic University School of Mechanical Engineering Anhui Polytechnic University Department of Light Sources and Illuminating Engineering Fudan University Academy for Engineering & Technology Fudan University

Image quality assessment(IQA) model is designed to measure the image quality in consistent with subjective ratings by computational models. In this research, a valid no reference IQA(NR-IQA) model for color image sharpness assessment is proposed based on local color difference map in a color space. In the proposed model, the absolute color difference variation and relative color difference variation are combined to evaluate sharpness in YIQ color space(a color coordinate system for the development of the United States color television system). The difference between sharpest and blurriest spot of an image is represented by the absolute color difference variation, and relative color difference variation expresses the variation in the image content. Extensive experiments are performed on five publicly available benchmark synthetic blur databases and two real blur databases, and the results prove that the proposed model work better than the other state-of-the-art and latest NR-IQA models for the prediction accuracy on blurry images. Besides, the model maintains the lowest computational complexity.

关键词： Image quality TV Image color analysis Databases Computational modeling Color Predictive models

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