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

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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

Near real-time gravitational wave data analysis of the massive black hole binary with TianQin

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Sc.ence china(Physics,Mechanics & Astronomy) 2024年第7期67卷 175-186页

作者： Hong-Yu c.en Xiang-Yu Lyu en-Kun li Yi-Ming Hu MOE Key Laboratory of TianQin Mission TianQin Research Center for Gravitational Physics&School of Physics and AstronomyFrontiers Science Center for TianQinGravitational Wave Research Center of CNSASun Yat-sen University(Zhuhai Campus)Zhuhai 519082China

Space-borne gravitational wave(GW)detectors can detect the merger of massive black *** early warning and localization of GW events before merging can be used to inform electromagnetic telescopes and conduct multimessenger ***,this requires real-time data transmission and analysis *** geocentric orbit of the space-borne GW detector Tian Qin makes it possible to conduct real-time data *** this study,we develop a search and localization pipeline for massive black hole binaries(MBHBs)with Tian Qin under both regular and real-time data transmission *** demonstrate that,with real-time data transmission,MBHBs can be accurately localized on the *** the approaching merger,each analysis can be finished in only 40 *** an MBHB system at a distance of 1 Gpc,if we receive data every hour,then we can pinpoint its location to within less than 1 deg^(2)on the final day before the merger.

关键词： gravitational wave detectors and experiments black holes data analysis algorithms and implementation data management

Immediate implantation of ultrafine fiber slow-release system based on cell electrospinning to induce osteogenesis of mesenchymal stem cells

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Regenerative Biomaterials 2024年第2期3卷 76-87页

作者： Tao Lu Long Yang Zhuoyang li Yin liu Shun'en Xu chuan Ye Department of Orthopaedics The Affliated Hospital of Guizhou Medical UniversityGuiyang 550004China Department of Orthopaedics The First People's Hospital of GuiyangGuiyang 550004China center for Tissue engineering and Stem cell Research Guizhou Medical UniversityGuiyang 550004China Department of Otolaryngology Head and Neck Surgery Xinqiao HospitalArmy Medical University(Third Military Medical University)Chongqing 400037China Department of Dental implant Stomatological Hospital of GuiyangGuiyang 550000China

This study presents the development and evaluation of a poly(3-hydroxybutyrate-co-4-hydroxybutyrate)(P34HB)ultrafine fiber slow-release system for in vivo osteogenic induction of human umbilical cord mesenchymal stem cells(HUcMScs).Utilizing dual-nozzle and cell electrospinning techniques,the system encapsulates L-ascorbic acid-2-phosphate magnesium(AsP),βB-glycerophosphate sodium and dexamethasone(DEX)within the'fbers,ensuring sustained osteogenic *** scaffold's morphology,characterization,hydrophilicity,mechanical properties and cellular behavior were *** subcutaneous implantation in rabbits was con-ducted to observe its ectopic osteogenic induction *** fabricated P34HB ultrafine fiber slow-release *** ization *** distribution of HUcMScs and inducing components within the scaffold,with no chemical reactions affecting the active *** vitro tests showcased a prolonged release of DEX and ASP,while biocompatibility assays highlighted the scaffold's suitability for cellular *** Red,type I collagen,and osteopontin(OPN)staining verifed the scaffold's potent osteogenic induction effect on ***,immediate implantation into New Zealand White rabbits led to significant new bone formation within 8 *** findings underscore the system's potential for immediate in vivo implantation without prior in vitro induction,marking a promising advancement in bone tissue engineering.

关键词： bone tissue engineering cell electrospinning in vivo induction immediate implantation biomaterials

Reveal more mechanisms of precondition mesenchymal stem cells inhibiting inflammation

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World Journal of Stem cells 2024年第4期16卷 459-461页

作者： Yi li Qian-Qian c.en en-Qiang linghu Department of Gastroenterology First Medical Center of Chinese PLA General HospitalBeijing 100853China Department of Gastroenterology and Hepatology First Medical Center of Chinese PLA General HospitalBeijing 100853China

Hypoxia can get more ability to inhibit *** how it impact on survival time of mesenchymal stem cells(MScs)is confusing and how preconditioned MScs inhibiting inflammation are partially *** issues decided the value of ... 详细信息

关键词： Mesenchymal stem cell Hypoxia-inducible factor 1α Hypoxia Inflammation Macrophage

A DNA tetrahedron-based ferroptosis-suppressing nanoparticle: superior delivery of curcumin and alleviation of diabetic osteoporosis

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Bone Research 2024年第1期12卷 227-239页

作者： Yong li Zhengwen cai Wenjuan Ma Long Bai en Luo Yunfeng lin State Key Laboratory of Oral Diseases&National center for Stomatology&National clinical Research center for Oral Diseases West China Hospital of StomatologySichuan UniversityChengduSichuan 610041PR China Department of Oral and Maxillofacial Surgery Affiliated Stomatological HospitalSouthwest Medical UniversityLuzhouSichuan 646000PR China Sichuan Provincial engineering Research center of Oral Biomaterials ChengduSichuan 610041China

Diabetic osteoporosis(DOP)is a significant complication that poses continuous threat to the bone health of patients with diabetes;however,currently,there are no effective treatment *** patients with diabetes,the increased levels of ferroptosis affect the osteogenic commitment and differentiation of bone mesenchymal stem cells(BMScs),leading to significant skeletal *** address this issue,we aimed to target ferroptosis and propose a novel therapeutic approach for the treatment of *** synthesized ferroptosis-suppressing nanoparticles,which could deliver curcumin,a natural compound,to the bone marrow using tetrahedral framework nucleic acid(tFNA).This delivery system demonstrated excellent curcumin bioavailability and stability,as well as synergistic properties with *** in vitro and in vivo experiments revealed that nanoparticles could enhance mitochondrial function by activating the nuclear factor E2-related factor 2(NRF2)/glutathione peroxidase 4(GPX4)pathway,inhibiting ferroptosis,promoting the osteogenic differentiation of BMScs in the diabetic microenvironment,reducing trabecular loss,and increasing bone *** findings suggest that curcumin-containing DNA tetrahedron-based ferroptosissuppressing nanoparticles have a promising potential for the treatment of DOP and other ferroptosis-related diseases.

关键词： curcumin osteoporosis diabetic

Troy: Effic.ent Service Deployment for Windows Systems

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chinese Journal of Electronics 2024年第1期33卷 313-322页

作者： Deyu ZHANG Yu XIE Mucong XU en c.enG Xiaoyan KUI Bangwen HE Yunhao li School of computer Sc.ence and engineering Central South University

The modern university computer lab and kindergarden through 12th grade classrooms require a centralized solution to effic.ently manage a large number of desktops. The existing solutions either bring virtualization overhead in runtime or requires loading a large image over 30 GB leading to an unacceptable network latency. In this work, we propose Troy which takes advantage of the differencing virtual hard disk techniques in Windows *** such, Troy only loads the modifications made on one machine to all other machines. Troy consists of two modules that are responsible to generate an initial image and merge a differencing image with its parent image, respectively. Specifically, we identify the key fields in the virtual hard disk image that links the differencing image and the parent image and find the modified blocks in the differencing images that should be used to replace the blocks in the parent image. We further design a lazy copy solution to reduce the I/O burden in image merging. We have implemented Troy on bare metal machines. The evaluation results show that the performance of Troy is comparable to the native implementation in Windows, without requiring the Windows environment.

关键词： Runtime Image synthesis Merging Loading Metals Hard disks Virtualization

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Molecular mechanism of Xuebijing in treating pyogenic liver abscess complicated with sepsis

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World Journal of Emergency Medicine 2024年第1期15卷 35-40页

作者： Wei Zhou Maiying Fan Xiang li Fang Yu en Zhou Xiaotong Han Department of Emergency Medicine the First Affi liated Hospital of Hunan Normal University/Hunan Provincial People’s HospitalChangsha 410005China Department of Otolaryngology-head and Neck Surgery the First Affi liated Hospital of Hunan Normal University/Hunan Provincial People’s HospitalChangsha 410005China

BAcKGROUND:Xuebijing(XBJ)can alleviate the inflammatory response,improve organ function,and shorten the intensive care unit(IcU)stay in patients with pyogenic liver abscess(PLA)complicated with sepsis,but the molecular mechanisms have not been *** study aimed to explore the molecular mechanism of XBJ in treating PLA complicated with sepsis using a network pharmacology ***:The active ingredients and targets of XBJ were retrieved from the ETcM *** targets related to PLA and sepsis were retrieved from the Genecards,PharmGKB,DisGenet,Online Mendelian Inheritance in Man(OMIM),Therapeutic Targets Database(TTD),and DrugBank *** targets of PLA complicated with sepsis were mapped to the targets of XBJ to identify potential treatment ***-protein interaction networks were analyzed using the STRING *** treatment targets were imported into the Metascape platform for Gene Ontology(GO)functional enrichment and Kyoto encyclopedia of Genes and Genomes(KEGG)pathway enrichment *** docking was performed to validate the interactions between active ingredients and core ***:XBJ was found to have 54 potential treatment targets for PLA complicated with ***-1β(IL-1β),interleukin-6(IL-6),and tumor necrosis factor(TNF)were identifi ed as core *** enrichment analysis revealed important pathways,including the interleukin-17(IL-17)signaling pathway,the TNF signaling pathway,the nuclear factor-kappa B(NF-κB)signaling pathway,and the Toll-like receptor(TLR)signaling *** docking experiments indicated stable binding between XBJ active ingredients and core ***:XBJ may exert therapeutic eff ects on PLA complicated with sepsis by modulating signaling pathways,such as the IL-17,TNF,NF-κB,and TLR pathways,and targeting IL-1β,IL-6,and TNF.

关键词： Xuebijing injection Pyogenic liver abscess Sepsis

Spherical Polyelectrolyte Brush Nanoreactor:Preparation of Hollow TiO_(2) Nanospheres and characterization by Small Angle X-Ray Scattering

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chinese Journal of Polymer Sc.ence 2024年第9期42卷 1393-1400,I0009页

作者： Yu-Hua Zhang Zi-Yu Zhang Xin liu en-Guang Ma Jiang-Tao Guo li li Xu-Hong Guo State Key Laboratory of chemical engineering East China University of Science and TechnologyShanghai200237China Shandong Provincial Key Laboratory of Monocrystalline Silicon Semiconductor Materials and Technology College of Chemistry and Chemical EngineeringDezhou UniversityDezhou253023China Institute of Bast Fiber crops&center of Southern Economic crops Chinese Academy of Agricultural SciencesChangsha410205China

Titanium dioxide(TiO_(2))hollow nanoparticles present significant potential for photocatalytic applications while their straightforward preparation with precise structure control is still *** work reports the approach to preparing tunable hollow TiO_(2) nanospheres by utilization of spherical polyelectrolyte brushes(SPB)as nanoreactors and *** the preparation,the evolution of the structure was characterized by small angle X-ray scattering(SAXS),and in combination with dynamic light scattering and transmission electron *** formation of TiO_(2) shell within the brush(SPB@TiO_(2))is confirmed by the significant increase of the electron density,and its internal structure has been analyzed by fitting SAXS data,which can be influenced by Titanium precursors and ammonia *** calcining SPB@TiO_(2) in a muffle furnace,hollow TiO_(2) nanospheres are produced,and their transition to the anatase crystal form is triggered,as confirmed by X-ray diffraction *** the advantages of their hollow structure,these TiO_(2) nanospheres exhibit exceptional catalytic degradation effic.ency of methylene blue(MB),tetracycline(Tc),and 2,4-dichlorophenoxyacetic acid(2,4-D),and also demonstrate excellent recyclability.

关键词： Spherical polyelectrolyte brush Nanoreactor Hollow titanium dioxide X-ray scattering

ZIF-8 modified by isocyanate as a photocatalytic antibacterial agent

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Rare Metals 2024年第6期43卷 2708-2718页

作者： Yi-Ning Zhang Zhen Pei Zi-Hao Wang chong-en Wang Fen-Fen liang li-Qiao Wei college of Architecture Taiyuan University of TechnologyTaiyuan 030024China Key Laboratory of Interface Sc.ence and engineering in Advanced Materials of Taiyuan University of Technology Ministry of EducationTaiyuan 030024China Department of Materials Sc.ence and engineering Shanxi Institute of TechnologyYangquan 045000China Shanxi-Zheda Institute of Advanced Materials and chemical engineering Taiyuan 030000China

Zeolite imidazole skeleton(ZIF-8)is a promising option for self-cleaning of building exterior walls due to its large specific surface area,high antibacterial activity and low ***,it suffers from low antibacterial effic.ency and yield under visible light *** address the issues,we developed the photocatalytic materials T-ZIF-8-TDI(thermally treated-ZIF-8-toluene 2,4-diisocyanate)by modifying ZIF-8 with thermal oxygen sensitization and chemical *** results show that the yield of T-ZIF-8-TDI photocatalytic antibacterial agent is increased to 11.5 times of that of T-ZIF-8,while maintaining the crystal structure of T-ZIF-8 and thermal stability up to 60℃.Furthermore,T-ZIF-8-TDI exhibits extended optical response range to the nearinfrared region,significantly narrowed band gap,improved photogenerated elec tron-hole separation effic.ency,reduced recombination rate,and excellent photocatalytic *** the concentration of antibacterial agent is 600 mg·L^(-1),the antibacterial rate of Escherichia coli(***)reaches 99.99%irradiated by visible light for30 min,and when the concentration of antibacterial agent is 200 mg·L^(-1),the antibacterial rate of Staphylococcus aureus(***)reaches 99.99%irradiated by visible light for 25 *** also analyzed the reasons in detail from the aspects of bacterial species and antibacterial mechanism,and proposed the antibacterial mechanism of·O_(2)^(-)and h^(+)as the main active *** findings suggest that T-ZIF-8-TDI photocatalytic antibacterial agent has potential for use in self-cleaning of building exterior walls.

关键词： ZIF-8 Hot oxygen sensitization Modified by isocyanate Antimicrobial performance Photocatalytic antibacterial mechanism