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Drug-Target Interactions Prediction Based on Signed Heterogeneous Graph Neural Networks

Chinese Journal of Electronics 2024年第1期33卷 231-244页

作者： Ming CHEN Yajian JIANG Xiujuan LEI Yi pan Chunyan JI wei JIANG College of Information Science and Engineering Hunan Normal University School of Computer Science Shaanxi Normal University Faculty of Computer Science and Control Engineering Shenzhen Institute of Advanced TechnologyChinese Academy of Sciences Computer Science Department BNU-HKBU United International College

Drug-target interactions(DTIs) prediction plays an important role in the process of drug *** computational methods treat it as a binary prediction problem, determining whether there are connections between drugs and targets while ignoring relational types information. Considering the positive or negative effects of DTIs will facilitate the study on comprehensive mechanisms of multiple drugs on a common target, in this work, we model DTIs on signed heterogeneous networks, through categorizing interaction patterns of DTIs and additionally extracting interactions within drug pairs and target protein pairs. We propose signed heterogeneous graph neural networks(SHGNNs), further put forward an end-to-end framework for signed DTIs prediction, called SHGNN-DTI,which not only adapts to signed bipartite networks, but also could naturally incorporate auxiliary information from drug-drug interactions(DDIs) and protein-protein interactions(PPIs). For the framework, we solve the message passing and aggregation problem on signed DTI networks, and consider different training modes on the whole networks consisting of DTIs, DDIs and PPIs. Experiments are conducted on two datasets extracted from Drug Bank and related databases, under different settings of initial inputs, embedding dimensions and training modes. The prediction results show excellent performance in terms of metric indicators, and the feasibility is further verified by the case study with two drugs on breast cancer.

关键词： Drugs Training Proteins Measurement Message passing Prediction methods Graph neural networks

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Epigenetic modifications of placenta in women with gestational diabetes mellitus and their offspring

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World Journal of Diabetes 2024年第3期15卷 378-391页

作者： Yan Yi Tao Wang wei Xu san-Hong Zhang Department of Ultrasonography The First Affiliated Hospital of Yangtze UniversityJingzhou 434000Hubei ProvinceChina Clinical Molecular Immunology Center Yangtze UniversityJingzhou 434023Hubei ProvinceChina Department of Pediatric Xiantao First People’s HospitalXiantao 433000Hubei ProvinceChina

Gestational diabetes mellitus(GDM)is a pregnancy-related complication characterized by abnormal glucose metabolism in pregnant women and has an important impact on fetal *** a bridge between the mother and the fetus,the placenta has nutrient transport functions,endocrine functions,etc.,and can regulate placental nutrient transport and fetal growth and development according to maternal metabolic *** by means of placental transmission can changes in maternal hyperglycemia affect the *** are many reports on the placental pathophysiological changes associated with GDM,the impacts of GDM on the growth and development of offspring,and the prevalence of GDM in offspring after *** epigenetic changes in GDM are involved in the programming of fetal development and are involved in the pathogenesis of later chronic *** paper summarizes the effects of changes in placental nutrient transport function and hormone secretion levels due to maternal hyperglycemia and hyperinsulinemia on the development of offspring as well as the participation of changes in placental epigenetic modifications due to maternal hyperglycemia in intrauterine fetal programming to promote a comprehensive understanding of the impacts of placental epigenetic modifications on the development of offspring from patients with GDM.

关键词： Gestational diabetes mellitus Placental functions Epigenetics Offspring development

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In situ thermoresponsive supramolecular assembly for switchable circularly polarized luminescence

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Science China Chemistry 2024年第7期67卷 2362-2372页

作者： Menghan pan Gong Zhang Haotian Ma Xiaoxiao Cheng Jieai Li wei Zhang State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials Jiangsu Engineering Laboratory of Novel Functional Polymeric MaterialsSuzhou Key Laboratory of Macromolecular Design and Precision SynthesisCollege of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China School of Chemical and Environmental Engineering Anhui Polytechnic UniversityWuhu 241000China

The dynamic regulation of circularly polarized luminescence(CPL)holds profound significance in various fields,such as highlevel information storage and *** we developed a chiral amphiphilic molecule,CPSB-GLU-PEG350(CGP),composed of aggregation-induced emission(AIE)chromophores(Z)-4-(1-cyano-2-phenylvinyl)benzoic acid(CPSB),a chiral linker Glutamic acid and polyethylene glycol(PEG)thermoresponsive *** the self-assembled supramolecular system formed by CGP,we have achieved in-situ temperature-responsive chiral structures,facilitating the thermal control switch of the CPL *** dynamics simulations demonstrate the distinct behaviors of AIE and PEG units during the temperature-variable assembly ***,by co-assembling achiral dye molecules with CGP,we have expanded the color range of the temperature-responsive CPL assembly system in situ and confirmed the occurrence of circularly polarizedF?rster resonance energy transfer(C-FRET)phenomenon in this process,which successfully enriched the strategies for in-situ CPL control in aqueous *** addition,the contactless radiative energy transfer of CPL can also be realized in this system,exhibiting more flexible temperature regulation of the CPL *** study provides a convenient and universal strategy for the construction of dynamically smart chiroptical materials.

关键词： circularly polarized luminescence in-situ thermoresponsive supramolecular assembly energy transfer

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Heteroatom doping regulates the catalytic performance of singleatom catalyst supported on graphene for ORR

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Nano Research 2024年第3期17卷 1086-1093页

作者： Ji-Kai Sun Yu-wei pan Meng-Qian Xu Lei Sun Shaolong Zhang wei-Qiao Deng Dong Zhai Institute of Molecular Sciences and Engineering Institute of Frontier and Interdisciplinary ScienceShandong UniversityQingdao 266237China College of Chemistry and Environmental Engineering Shenzhen UniversityShenzhen 518060China

Replacing fossil fuels with fuel cells is a feasible way to reduce global energy shortages and environmental ***,the oxygen reduction reaction(ORR)at the cathode has sluggish kinetics,which limits the development of fuel *** is significant to develop catalysts with high catalytic activity of *** single-atom catalysts(SACs)of Pt supported on heteroatom-doped graphene are potential candidates for *** we studied the SACs of Pt with different heteroatoms doping and screened out Pt-C_(4) and Pt-C_(3)O_(1) structures with only 0.13 V overpotential for ***,it is found that B atoms doping could weaken the adsorption capacity of Pt,while N or O atoms doping could enhance *** regularity was verified on Fe *** the electronic interaction analysis between Pt and adsorbate,we explained the mechanism of this regularity and further proposed a new descriptor named corrected d-band center(ε_(d-corr))to describe *** descriptor is an appropriate reflection of the number of free electrons of the SACs,which could evaluate its adsorption *** work provides a purposeful regulatory strategy for the design of ORR catalysts.

关键词： single-atom catalyst(SAC) oxygen reduction reaction(ORR) heteroatom doping corrected d-band center descriptor

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High toughness and CMAS resistance of REAlO_(3)/RE_(2)Zr_(2)O_(7)(RE=La,Nd,Sm,Eu,Gd,and Dy)composites with eutectic composition for thermal barrier coatings

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Journal of Advanced Ceramics 2024年第6期13卷 800-809页

作者： Zijian Zhang Jian Sun Guanghua Liu Yi Han wei Liu Yi Li wei Wang Xiangyang Liu Peng Zhang wei pan Chunlei Wan State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China China United Gas Turbine Technology Co. Ltd.Beijing 100015China College of Mathematics and Physics Beijing University of Chemical TechnologyBeijing 100029China College of Materials Science and Engineering Beijing University of TechnologyBeijing 100124China

Although rare earth zirconates(RE_(2)Zr_(2)O_(7))have garnered attention as viable candidates for thermal barrier coatings(TBCs),they suffer from low fracture toughness and accelerated calcium–magnesium–alumina–silicate(CMAS)melt corrosion at high service temperatures,which impedes their practical *** this work,we developed a series of REAlO_(3)/RE_(2)Zr_(2)O_(7)(RE=La,Nd,Sm,Eu,Gd,and Dy)composites with a eutectic composition that not only significantly enhanced the fracture toughness by more than 40%relative to that of RE_(2)Zr_(2)O_(7)but also exhibited improved resistance to CMAS *** increase in toughness arises from multiple mechanisms,such as ferroelastic toughening,fine-grain strengthening,and residual stress toughening,all of which trigger more crack defects and energy ***,the CMAS penetration depth of the REAlO_(3)/RE_(2)Zr_(2)O_(7)composites is approximately 36%lower than that of RE_(2)Zr_(2)O_(7).Al–O constituents in composites can capture CaO,SiO_(2),and MgO in CMAS melts and increase their viscosity,resulting in enhanced CMAS corrosion *** thermophysical properties of the REAlO_(3)/RE_(2)Zr_(2)O_(7)composites were also investigated,and their coefficient of thermal expansion and thermal conductivity are comparable to those of 7–8 wt%Y_(2)O_(3)partially stabilized ZrO2(YSZ),indicating their potential as TBC materials.

关键词： fracture toughness thermal property calcium-magnesium-alumina-silicate(CMAS)corrosion REAlO_(3)/RE_(2)Zr_(2)O_(7) eutectic composition

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Rapid surface texturing to achieve robust superhydrophobicity,controllable droplet impact,and anti-frosting performances

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Friction 2024年第2期12卷 291-304页

作者： Qingwen DAI Lei CHEN Jiabao pan Liping SHI Dameng LIU wei HUANG Xiaolei WANG College of Mechanical and Electrical Engineering Nanjing University of Aeronautics&AstronauticsNanjing 210016China State Key Laboratory of Tribology in Advanced Equipment Department of Mechanical EngineeringTsinghua UniversityBeijing 100084China School of Mechanical Engineering Anhui Polytechnic UniversityWuhu 241000China School of Mechanical Engineering Anhui University of TechnologyMa’anshan 243032China

Robust superhydrophobic surfaces with excellent capacities of repelling water and anti-frosting are of importance for many mechanical *** this work,wear-resistant superhydrophobic surfaces were fabricated by curing a mixture of polyurethane acrylate(PUA)coating and 1H,1H,2H,2H-Perfluorodecyltrichlorosilane(HFTCS)on titanium alloy(TC4)surfaces decorated with micropillars pattern,thus,composite functional surfaces with PUA coating in the valleys around the micropillars pattern of TC4 were *** contact angle on fabricated surfaces could reach 167°.Influences of the geometric parameters of micropillars pattern on the apparent contact angle were investigated,and the corresponding wear-resistant property was *** impact and anti-frosting performances on the prepared surfaces were *** optimized design of surface texture with robust superhydrophobicity,controllable droplet impact,and anti-frosting performances was *** design principle is of promising prospects for fabricating superhydrophobic surfaces in traditional mechanical systems.

关键词： surface texture robust superhydrophobic wear-resistant droplet impact anti-frosting

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Bioinspired Additive Manufacturing of Hierarchical Materials: From Biostructures to Functions

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Research 2024年第1期2023卷 533-559页

作者： Jingjiang wei Fei pan Hang Ping Kun Yang Yanqing Wang Qingyuan Wang Zhengyi Fu Institute for Advanced Materials Deformation and Damage from Multi-Scale Institute for Advanced StudyChengdu UniversityChengdu 610106P.R.China Department of Chemistry University of BaselBasel 4058Switzerland State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070P.R.China College of Polymer Science and Engineering Sichuan UniversityChengdu 610065P.R.China

Throughout billions of years,biological systems have evolved sophisticated,multiscale hierarchical structures to adapt to changing *** are synthesized under mild conditions through a bottom-up self-assembly process,utilizing substances from the surrounding environment,and meanwhile are regulated by genes and *** manufacturing,which mimics this natural process,provides a promising approach to developing new materials with advantageous properties similar to natural biological *** review presents an overview of natural biomaterials,emphasizing their chemical and structural compositions at various scales,from the nanoscale to the macroscale,and the key mechanisms underlying their ***,this review describes the designs,preparations,and applications of bioinspired multifunctional materials produced through additive manufacturing at different scales,including nano,micro,micro-macro,and macro levels.

关键词： materials structures utilizing

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Hierarchical Controller Synthesis Under Linear Temporal Logic Specifications Using Dynamic Quantization

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IEEE/CAA Journal of Automatica Sinica 2024年第10期11卷 2082-2098页

作者： wei Ren Zhuo-Rui pan weiguo Xia Xi-Ming Sun the Key Laboratory of Intelligent Control and Optimization for Industrial Equipment of Ministry of Education Dalian University of Technology the School of Control Science and Engineering Dalian University of TechnologyDalian 116024China

Linear temporal logic(LTL)is an intuitive and expressive language to specify complex control tasks,and how to design an efficient control strategy for LTL specification is still a *** this paper,we implement the dynamic quantization technique to propose a novel hierarchical control strategy for nonlinear control systems under LTL *** on the regions of interest involved in the LTL formula,an accepting path is derived first to provide a high-level solution for the controller synthesis ***,we develop a dynamic quantization based approach to verify the realization of the accepting *** realization verification results in the necessity of the controller design and a sequence of quantization regions for the controller ***,the techniques of dynamic quantization and abstraction-based control are combined together to establish the local-to-global control *** abstraction construction and controller design are local and dynamic,thereby resulting in the potential reduction of the computational *** each quantization region can be considered locally and individually,the proposed hierarchical mechanism is more efficient and can solve much larger problems than many existing ***,the proposed control strategy is illustrated via two examples from the path planning and tracking problems of mobile robots.

关键词： Abstraction-based control design dynamic quantization formal methods linear temporal logic(LTL)

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Simulation study of the performance of the Very Large Area gamma-ray Space Telescope

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NUCLEAR SCIENCE AND TECHNIQUES 2024年第9期35卷 1-17页

作者： pan, Xu Jiang, wei Yue, Chuan Lei, Shi-Jun Cui, Yu-Xin Yuan, Qiang Chinese Acad Sci Key Lab Dark Matter & Space Astron Purple Mt Observ Nanjing 210023 Peoples R China Univ Sci & Technol China Sch Astron & Space Sci Hefei 230026 Peoples R China

The Very Large Area gamma-ray Space Telescope (VLAST) is a mission concept proposed to detect gamma-ray photons through both Compton scattering and electron-positron pair production mechanisms, thus enabling the detection of photons with energies ranging from MeV to TeV. This project aims to conduct a comprehensive survey of the gamma-ray sky from a low-Earth orbit using an anti-coincidence detector, a tracker detector that also serves as a low-energy calorimeter, and a high-energy imaging calorimeter. We developed a Monte Carlo simulation application of the detector using the GEANT4 toolkit to evaluate the instrument performance, including the effective area, angular resolution, and energy resolution, and explored specific optimizations of the detector configuration. Our simulation-based analysis indicates that the current design of the VLAST is physically feasible, with an acceptance above 10 m2sr\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\mathrm m2\, \text{sr}$$\end{document} which is four times larger than that of the Fermi-LAT, an energy resolution better than 2% at 10 GeV, and an angular resolution better than 0.2 degrees\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\circ$$\end{document} at 10 GeV. The VLAST project promises to make significant contributions to the field of gamma-ray astronomy and enhance our understanding of the cosmos.

关键词： Space astronomy Gamma-ray telescope Calorimeter Monte Carlo simulation CHARGE RECONSTRUCTION PROSPECTS EMISSION BURSTS

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Fluorescent Probes for Cysteine and Cysteine Oxidation Imaging

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Chemical Research in Chinese Universities 2024年第2期40卷 225-236页

作者： ZHANG Xia LI Guocheng pan wei LI Na LI Yanhua TANG Bo College of Chemistry Chemical Engineering and Materials ScienceKey Laboratory of Molecular and Nano ProbesMinistry of EducationCollaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of ShandongInstitute of Molecular and Nano ScienceShandong Normal UniversityJinan250014P.R.China Laoshan Laboratory Qingdao266237P.R.China

Cysteine is an important regulator of redox *** to the nucleophilic and oxidative sensitivity,cysteine residues in proteins can be oxidized by intracellular reactive oxygen species(ROS),which can lead to protein structural and functional ***,the development of fluorescent probes to image cysteine and cysteine oxidation is of great significance for the study of redox homeostasis in living *** this review,the development of fluorescent probes for imaging cysteine and cysteine oxidation was ***,we further analyzed defects of the reported fluorescent probes and made suggestions for the future development of fluorescent *** expect that this review can not only provide a deeper understanding of the role of cysteine and cysteine oxidation in oxidative stress,but also broaden the application of fluorescent probes in imaging cysteine and cysteine oxidation.

关键词： Cysteine Cysteine oxidation Fluorescent probe Oxidative stress

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