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Heterogeneous relational message passing networks for molecular dynamics simulations

npj Computational Materials 2022年第1期8卷 509-517页

作者： Zun Wang Chong Wang Sibo Zhao Yong Xu Shaogang Hao Chang Yu Hsieh Bing-lin gu Wenhui Duan State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics Tsinghua UniversityBeijingChina Tencent Quantum Lab TencentShenzhenGuangdong518057China Department of Physics Carnegie Mellon UniversityPittsburghPAUSA Frontier Science Center for Quantum Information Beijing100084China RIKEN Center for Emergent Matter Science(CEMS) WakoSaitama351-0198Japan Institute for Advanced Study Tsinghua UniversityBeijing100084China

With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties,machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics,material science,chemistry,and *** existing machine learning models have yielded superior performances in many occasions,most of them model and process molecular systems in terms of homogeneous graph,which severely limits the expressive power for representing diverse *** practice,graph data with multiple node and edge types is ubiquitous and more appropriate for molecular ***,we propose the heterogeneous relational message passing network(HermNet),an end-to-end heterogeneous graph neural networks,to efficiently express multiple interactions in a single model with ab initio *** performs impressively against many top-performing models on both molecular and extended ***,HermNet outperforms other tested models in nearly 75%,83%and 69%of tasks on revised Molecular Dynamics 17(rMD17),Quantum Machines 9(QM9)and extended systems datasets,*** addition,molecular dynamics simulations and material property calculations are performed with HermNet to demonstrate its ***,we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional ***,HermNet is a universal framework,whose sub-networks could be replaced by other advanced models.

关键词： theory passing dynamics

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Electrical arc contour cutting based on a compound arc breaking mechanism

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Advances in Manufacturing 2022年第4期10卷 583-595页

作者： guo-Jian He lin gu Ying-Mou Zhu Ji-Peng Chen Wan-Sheng Zhao K.P.Rajurkar State Key Laboratory of Mechanical System and Vibration School of Mechanical EngineeringShanghai Jiao Tong UniversityShanghai200240People’s Republic of China School of Mechanical and Electronic Engineering Nanjing Forestry UniversityNanjing210037People’s Republic of China Center for Nontraditional Manufacturing Research University of Nebraska-LincolnLincolnNEUSA

Electrical arc contour cutting(EACC)is a novel high-efficiency material cutting process that applies arc plasma to perform efficient and economical contour cutting of difficult-to-cut *** to conventional electrical arc machining(EAM),this process can remove the allowance of open structures and plates in bulk mode,rather than entirely in the form of *** with existing contour cutting methods,EACC possesses the advantages of high cutting efficiency and a deep cutting ***,a compound arc breaking mechanism(CABM),which integrates hydrodynamic force and mechanical motion,has been applied to control the discharge arc column in EACC,while also strengthening the debris expelling effect in the narrow discharge *** CABM implementation conditions were studied,based on arc column distortion images captured by a high-speed camera and simulation results of the flow field and debris distribution.A set of machining experiments was designed and conducted to optimize the performance of the proposed ***,a SiC_(p)/Al metal matrix composite(MMC)space station workpiece was machined to verify the feasibility and efficiency of this process.

关键词： Electrical arc contour cutting(EACC) Electrical arc machining(EAM) Compound arc breaking mechanism(CABM) SiC_(p)/Al metal matrix composite(MMC) High efficiency

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血根碱对患者源性结直肠癌类器官生长的影响

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中国药理学通报 2024年第4期40卷 652-661页

作者：徐志东周军伟倪超柯希权马振增邓晓晶赵睿顾林任志郑海伦蚌埠医科大学第一附属医院消化科安徽蚌埠233030 伯桢生物类器官研究院上海200438

目的探讨血根碱(sanguinarine,SNG)对患者源性结直肠癌类器官生长的影响及相关分子机制。方法体外构建结直肠癌类器官,光镜下观察类器官形态变化,HE染色观察肿瘤细胞间结构,免疫组化染色观察肿瘤标志物的表达。用不同浓度的SNG(0.1、0.3... 详细信息

目的探讨血根碱(sanguinarine,SNG)对患者源性结直肠癌类器官生长的影响及相关分子机制。方法体外构建结直肠癌类器官,光镜下观察类器官形态变化,HE染色观察肿瘤细胞间结构,免疫组化染色观察肿瘤标志物的表达。用不同浓度的SNG(0.1、0.3、1、3、9、27μmol·L^(-1))处理类器官,CCK-8法测细胞活性并计算药物半数抑制浓度(IC 50),Western blot检测SNG对类器官蛋白表达影响,ATP含量检测SNG联合结直肠癌临床化疗药对类器官协同效果。结果48~72 h形成囊样和实质样的三维细胞团,提示类器官构建成功。免疫组化结果,类器官中肿瘤标志物Ki67、CK20、CK7、Ep-CAM表达,进一步证实结直肠癌类器官形成。CCK-8结果显示,相比对照组,SNG组类器官数量和细胞活性降低。Western blot结果显示,p-AMPK表达含量明显上升,而mTOR和p-mTOR表达降低,自噬相关蛋白p62、Beclin1蛋白表达也发生明显变化(P<0.05)。ATP含量检测,SNG与临床化疗药联合抑制结直肠癌细胞的增殖明显强于化疗药单药组(P<0.05)。结论SNG可以抑制结直肠癌类器官生长并诱导自噬,协同化疗药奥沙利铂、伊立替康、5-氟尿嘧啶抑制肿瘤细胞增殖,其作用机制可能与调控AMPK/mTOR信号通路有关。

关键词：血根碱结直肠癌类器官 AMPK 自噬临床化疗药

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Reduction in Intrahepatic cccDNA and Integration of HBV in Chronic Hepatitis B Patients with a Functional Cure

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Journal of Clinical and Translational Hepatology 2023年第2期11卷 314-322页

作者： Weiqiang Gan Na Gao lin gu Zhishuo Mo Xiuqing Pang Ziying Lei Zhiliang Gao Department of Infectious Diseases The Third Affiliated Hospital of Sun Yat-sen UniversityGuangzhouGuangdongChina guangdong Key Laboratory of Liver Disease Research The Third Affiliated Hospital of Sun Yat-sen UniversityGuangzhouGuangdongChina Key Laboratory of Tropical Disease Control(Sun Yat-sen University) Ministry of EducationGuangzhouGuangdongChina

Background and Aims:Functional cure(FC)is characterized by the clearance of the hepatitis B surface antigen from the serum of patients with chronic hepatitis B(CHB).However,the level of intrahepatic covalently closed circular DNA(cccDNA)and hepatitis B virus(HBV)integration remains *** conducted this study to determine them and reveal their value in the treatment of ***:There were two sessions to elucidate the changes in intrahepatic cccDNA and HBV integration after antiviral *** the first session,116 patients were enrolled and divided into FC,non-functional cure(NFC),and CHB groups,including 48 patients with functionally cured CHB,27 with CHB without functional cure after antiviral treatment,and 41 with treatment-naïve *** were tested for both intrahepatic cccDNA and other viral *** patients in the FC group were followed up for at least 24 weeks to observe *** the second session,another ten patients were included for in-depth whole-genome sequencing to analyze HBV ***:Thirteen patients in the FC group were negative for intrahepatic *** cccDNA was much higher in the CHB group compared with the FC *** patients had HBsAg seroreversion,including two with virological *** of HBV was detected in one(33.3%)functionally cured patients and in seven(100%)with CHB.28.0%of the HBV breakpoints were assigned in the 1,500 nt to 1,900 nt range of the HBV ***:After achieving an FC,the rate of intrahepatic cccDNA and HBV integration was significantly reduced in patients with *** those patients who cleared intrahepatic cccDNA,the chances of developing virological relapse were even lower.

关键词： Chronic Hepatitis B Virological markers Functional cure cccDNA Integration

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营养指导联合预防护理在小儿癫痫意外预防中作用观察

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广州医药 2024年第6期55卷 657-662页

作者：朱海贝王莉谷琳李文斌席音乔静焦作市妇幼保健院儿科二区河南焦作454000 焦作市妇幼保健院护理部河南焦作454000 焦作市妇幼保健院儿童康复科河南焦作454000 焦作市妇幼保健院儿科一区河南焦作454000

目的观察营养指导联合预防护理在小儿癫痫意外预防中作用。方法抽取焦作市妇幼保健院2021年1月—2023年1月收治的116例小儿癫痫患儿,按照护理方法分为两组,每组各58例。对照组行常规护理,联合组患儿在常规护理基础上给予营养指导联合预... 详细信息

目的观察营养指导联合预防护理在小儿癫痫意外预防中作用。方法抽取焦作市妇幼保健院2021年1月—2023年1月收治的116例小儿癫痫患儿,按照护理方法分为两组,每组各58例。对照组行常规护理,联合组患儿在常规护理基础上给予营养指导联合预防护理干预,对比两组家属满意度、患儿依从率、蒙特利尔认知评估量表(MoCA)评分。结果经过护理干预,联合组家属满意率98.28%,依从率96.55%,比对照组87.93%、82.76%高(P<0.05);住院至出院居家三个月内,相较于对照组,联合组患儿外伤发生次数、发病持续时间、癫痫发作次数较少(P<0.05);护理后,联合组MoCA评分高于对照组(P<0.05)。结论在小儿癫痫意外预防中联合应用营养指导和预防护理可改善患儿遵医行为,优化小儿癫痫意外预防效果,减少患儿外伤、癫痫发生次数,缩短患儿发病持续时间,提升患儿生活质量和家属满意度。

关键词：预防作用小儿癫痫意外营养指导

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Electron-Deficient Zn-N_(6) Configuration Enabling Polymeric Carbon Nitride for Visible-Light Photocatalytic Overall Water Splitting

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Nano-Micro Letters 2022年第12期14卷 602-616页

作者： Daming Zhao Yiqing Wang Chung-Li Dong Fanqi Meng Yu-Cheng Huang Qinghua Zhang lin gu Lan Liu Shaohua Shen International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049People’s Republic of China State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022People’s Republic of China Department of Physics Tamkang UniversityNew Taipei City 25137TaiwanPeople’s Republic of China Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190People’s Republic of China

Despite of suitable band structures for harvesting solar light and driving water redox reactions,polymeric carbon nitride(PCN)has suffered from poor charge transfer ability and sluggish surface reaction kinetics,which limit its photocatalytic activity for water ***,atomically dispersed Zn-coordinated three-dimensional(3D)sponge-like PCN(Zn-PCN)is synthesized through a novel intermediate coordination *** characterizations and theoretical calculations well evidence that Zn single atoms are coordinated and stabilized on PCN in the form of Zn-N_(6) configura-tion featured with an electron-deficient *** an electronic configuration has been demonstrated contributive to promoted electron excitation,accelerated charge separation and transfer as well as reduced water redox *** benefited from the abundant surface active sites derived from the 3D porous structure,Zn-PCN realizes visible-light photocatalysis for overall water splitting with H_(2) and O_(2) simultaneously evolved at a stoichiometric ratio of 2:*** work brings new insights into the design of novel single-atom photocatalysts by deepening the understanding of electronic configurations and reactive sites favorable to excellent photocatalysis for water splitting and related solar energy conversion reactions.

关键词： Zn single atoms Polymeric carbon nitride Overall water splitting Photocatalysis

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The expression of oxidative stress genes related to myocardial ischemia reperfusion injury in patients with ST-elevation myocardial infarction

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World Journal of Emergency Medicine 2022年第2期13卷 106-113页

作者： Qian-lin gu Peng Jiang Hui-fen Ruan Hao Tang Yang-bing Liang Zhong-fu Ma Hong Zhan Emergency Department the First Affiliated Hospital of Sun Yat-Sen UniversityGuangzhou 510000China Huangpu District Emergency Department the First Affiliated Hospital of Sun Yat-Sen UniversityGuangzhou 510000China

BACKGROUND:We aimed to investigate the gene expression of myocardial ischemia/reperfusion injury(MIRI)in patients with acute ST-elevation myocardial infarction(STEMI)using stress and toxicity pathway gene chip technology and try to determine the underlying ***:The mononuclear cells were separated by ficoll centrifugation,and plasma total antioxidant capacity(T-AOC)was determined by the ferric reducing ability of plasma(FRAP)*** expression of toxic oxidative stress genes was determined and verified by oligo gene chip and quantitative real-time polymerase chain reaction(qRT-PCR).Additionally,gene ontology(GO)enrichment analysis was performed on DAVID website to analyze the potential mechanism ***:The total numbers of white blood cells(WBC)and neutrophils(N)in the peripheral blood of STEMI patients(the AMI group)were significantly higher than those in the control group(WBC:11.67±4.85×10^(9)/L vs.6.41±0.72×10^(9)/L,Pgulated differentially expressed genes(DEGs)included GADD45A,PRDX2,HSPD1,DNAJB1,DNAJB2,RAD50,TNFSF6,and *** down-regulated DEGs contained CCNG1,CAT,CYP1A1,and ***6 and CYP1A1 were detected by polymerase chain reaction(PCR)to verify the expression at different time points,and the results showed that TNFSF6 was up-regulated and CYP1A1 was down-regulated as the total *** and kyoto encyclopedia of genes and genomes(KEGG)enrichment analysis suggested that the oxidative stress genes mediate MIRI via various ways such as unfolded protein response(UPR)and ***:WBCs,especially neutrophils,were the critical cells that mediating reperfusion injury

关键词： Acute myocardial infarction Myocardial ischemia/reperfusion injury Oxidative stress TNFSF6 CYP1A1 Unfolded protein response

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Flexible and Robust Functionalized Boron Nitride/Poly(p‑Phenylene Benzobisoxazole)Nanocomposite Paper with High Thermal Conductivity and Outstanding Electrical Insulation

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Nano-Micro Letters 2024年第2期16卷 423-437页

作者： lin Tang Kunpeng Ruan Xi Liu Yusheng Tang Yali Zhang Junwei gu Chongqing Key Laboratory of Green Synthesis and Applications College of ChemistryChongqing Normal UniversityChongqing 401331People’s Republic of China Shaanxi Key Laboratory of Macromolecular Science and Technology School of Chemistry and Chemical EngineeringNorthwestern Polytechnical UniversityXi’an 710072People’s Republic of China

With the rapid development of 5G information technology,thermal conductivity/dissipation problems of highly integrated electronic devices and electrical equipment are becoming *** this work,“high-temperature solid-phase&diazonium salt decomposition”method is carried out to prepare benzidine-functionalized boron nitride(m-BN).Subsequently,m-BN/poly(pphenylene benzobisoxazole)nanofiber(PNF)nanocomposite paper with nacremimetic layered structures is prepared via sol–gel film transformation *** obtained m-BN/PNF nanocomposite paper with 50 wt%m-BN presents excellent thermal conductivity,incredible electrical insulation,outstanding mechanical properties and thermal stability,due to the construction of extensive hydrogen bonds andπ–πinteractions between m-BN and PNF,and stable nacre-mimetic layered ***λ∥andλ_(⊥)are 9.68 and 0.84 W m^(-1)K^(-1),and the volume resistivity and breakdown strength are as high as 2.3×10^(15)Ωcm and 324.2 kV mm^(-1),***,it also presents extremely high tensile strength of 193.6 MPa and thermal decomposition temperature of 640°C,showing a broad application prospect in high-end thermal management fields such as electronic devices and electrical equipment.

关键词： Poly(p-phenylene-2,6-benzobisoxazole)nanofiber Boron nitride Thermal conductivity Electrical insulation

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Leukoaraiosis is associated with clinical symptom severity,poor neurological function prognosis and stroke recurrence in mild intracerebral hemorrhage:a prospective multi-center cohort study

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Neural Regeneration Research 2022年第4期17卷 819-823页

作者： Tian-Qi Xu Wei-Zhi lin Yu-Lan Feng Fan-Xia Shen Jie Chen Wei-Wen Wu Xiao-Dong Zhu lin gu Yi Fu Department of Neurology Ruijin Hospital/Luwan BranchSchool of MedicineShanghai Jiao Tong UniversityShanghaiChina The Third Affiliated People’s Hospital of Fujian University of Traditional Chinese Medicine FuzhouFujian ProvinceChina Department of Neurology Minhang HospitalFudan UniversityShanghaiChina Department of Neurology Ruijin North HospitalShanghaiChina Department of Neurology Zhongshan Hospital Qingpu BranchFudan UniversityShanghaiChina Department of Neurology The First Hospital of JiaxingJiaxingZhejiang ProvinceChina Department of Rehabilitation Shanghai Ruijin Rehabilitation HospitalShanghaiChina

Leukoaraiosis(LA)results from ischemic injury in small cerebral vessels,which may be attributable to decreased vascular density,reduced cerebrovascular angiogenesis,decreased cerebral blood flow,or microcirculatory dysfunction in the *** this study,we enrolled 357 patients with mild intracerebral hemorrhage(ICH)from five hospitals in China and analyzed the relationships between LA and clinical symptom severity at admission,neurological function prognosis at 3 months,and 1-year stroke *** were divided into groups based on Fazekas scale scores:no LA(n=83),mild LA(n=64),moderate LA(n=98)and severe LA(n=112).More severe LA,larger hematoma volume,and higher blood glucose level at admission were associated with more severe neurological *** severe LA,older age and larger hematoma volume were associated with worse neurological function prognosis at 3 *** addition,moderate-to-severe LA,admission glucose and symptom-free cerebral infarction were associated with 1-year stroke *** findings suggest that LA severity may be a potential marker of individual ICH vulnerability,which can be characterized by poor tolerance to intracerebral attack or poor recovery ability after *** LA severity in patients with mild ICH may help neurologists to optimize treatment *** study was approved by the Ethics Committee of Ruijin Hospital Affiliated to Shanghai Jiao Tong University(approval No.12)on March 10,2011.

关键词： clinical symptom severity functional dependence intracerebral hemorrhage leukoaraiosis modified Rankin scale National Institute Health of Stroke Scale prognosis stroke recurrence white matter hyperintensities

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Ferroelastic domain identification and toughening mechanism for yttrium tantalate–zirconium oxide

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Journal of Materials Science & Technology 2022年第32期127卷 78-88页

作者： Cheng Luo Cong Li Ke Cao Junbao Li Junhui Luo Qinghua Zhang QianQian Zhou Fan Zhang lin gu Li Yang Yichun Zhou School of Advanced Materials and Nanotechnology Xidian UniversityXi’an 710126China Frontier Research Center of Thin Films and Coatings for Device Applications Academy of Advanced Interdisciplinary ResearchXidian UniversityXi’an 710126China School of Materials Science and Engineering Xiangtan UniversityXiangtan 411105China Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China College of Engineering BIC-ESATPeking UniversityBeijing 100871China

Yttrium tantalate(YTaO_(4))is the next generation of higher service temperature thermal barrier coatings(TBCs)materials due to its smaller volume effect in phase change,lower thermal conductivity and unique ferroelastic domain ***,the low fracture toughness limits its *** first characterized the diffraction patterns of variants,and two variants(M_(1)and M_(2))observed in transmission electron microscopy(TEM)results were determined from four possible variants by mechanical *** role of Zr^(4+)doping in ferroelastic toughening was explained in *** the increase of Zr^(4+)doping concentration,the monoclinic angle β and the domain rotation angleαdecrease,*** spontaneous strain component and the principal strain in the main space also have a similar decreasing *** decrease of the ferroelastic domain inversion energy barrier is beneficial to the improvement of fracture *** the results of Vickers indentation,we found that Zr^(4+)could be enriched at the domain boundary to inhibit the generation of *** appropriate amount of Zr^(4+)is conducive to the improvement of fracture toughness,and the excessive Zr^(4+)will reduce the fracture toughness due to the generation of by-product t-ZrO_(2).So,the optimal composition is Y_(0.44)Ta_(0.44)Zr_(0.12)O_(2) and the best fracture toughness(2.9–3.8MPa m^(1/2))is equivalent to the commercial *** result will promote the application of a new generation of TBCs.

关键词： Ferroelastic domain Variants Domain switch TBCs Fracture toughness

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