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Machine learning predicts atomistic structures of multielement solid surfaces for heterogeneous catalysts in variable environments

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The Innovation 2024年第2期5卷 79-87页

作者： huan Ma Yueyue Jiao Wenping guo Xingchen Liu Yongwang Li Xiaodong Wen State Key Laboratory of Coal Conversion Institute of Coal ChemistryChinese Academy of SciencesTaiyuan 030001China University of Chinese Academy of Sciences Beijing 100049China National Energy Center for Coal to Liquids Synfuels China Co.Ltd.Beijing 101400China Beijing Advanced Innovation Center for Materials Genome Engineering IndustryUniversity Cooperation Base between Beijing Information S&T University and Synfuels China Co.Ltd.Beijing 100101China

Solid surfaces usually reach thermodynamic equilibrium through particle exchange with their environment under reactive conditions.A prerequisite for understanding their functionalities is detailed knowledge of the surface composition and atomistic geometry under working conditions.Owing to the large number of possible Miller indices and terminations involved in multielement solids,extensive sampling of the compositional and conformational space needed for reliable surface energy estimation is beyond the scope of ab initio calculations.Here,we demonstrate,using the case of iron carbides in environments with varied carbon chemical potentials,that the stable surface composition and geometry of multielement solids under reactive conditions,which involve large compositional and conformational spaces,can be predicted at ab initio accuracy using an approach that combines the bond valence model,Gaussian process regression,and ab initio thermodynamics.Determining the atomistic structure of surfaces under working conditions paves the way toward identifying the true active sites of multielement catalysts in heterogeneous catalysis.

关键词： surfaces solids environments

mIgM-mediated splenic marginal zone B cells targeting of folic acid for immunological evasion

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Acta Pharmaceutica Sinica B 2024年第2期14卷 808-820页

作者： huan Wang Zhuxuan Jiang Zhiwei guo Gan Luo Tianhao Ding Changyou Zhan Department of Pharmacology School of Basic Medical Sciences&Department of PharmacyShanghai Pudong HospitalFudan UniversityShanghai 200032China Department of Pharmaceutical Sciences School of PharmacyNaval Medical UniversityShanghai 200433China Shanghai Engineering Research Center for Synthetic Immunology Fudan UniversityShanghai 200032China

Folic acid is a fully oxidized synthetic folate with high bioavailability and stability which has been extensively prescribed to prevent congenital disabilities.Here we revealed the immunosuppressive effect of folic acid by targeting splenic marginal zone B(MZB)cells.Folic acid demonstrates avid binding with the Fc domain of immunoglobulin M(IgM),targeting IgM positive MZB cells in vivo to destabilize IgM-B cell receptor(BCR)complex and block immune responses.The induced anergy of MZB cells by folic acid provides an immunological escaping window for antigens.Covalent conjugation of folic acid with therapeutic proteins and antibodies induces immunological evasion to mitigate the production of anti-drug antibodies,which is a major obstacle to the long-term treatment of biologics by reducing curative effects and/or causing adverse reactions.Folic acid acts as a safe and effective immunosuppressant via IgM-mediated MZB cells targeting to boost the clinical outcomes of biologics by inhibiting the production of anti-drug antibodies,and also holds the potential to treat other indications that adverse immune responses need to be transiently shut off.

关键词： Membrane-bound IgM Anti-drugantibodies Bcell anergy Folic acid Marginal zoneBcells Bcell receptor Biologics Targeting

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Cationic Conjugated Oligomers for Efficient and Rapid Antibacterial Photodynamic Therapy via Both Type Ⅰ and Type Ⅱ Pathways

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Chinese Journal of Chemistry 2024年第1期42卷 61-66页

作者： huan Wang Shuwen guo Qiong Yuan Meiqi Li Yanli Tang Country Key Laboratory of Analytical Chemistry for Life Science of Shaanxi Province Key Laboratory of Applied Surface and Colloid ChemistryMinistry of EducationSchool of Chemistry and Chemical EngineeringShaanxi Normal UniversityXi'anShaanxi 710119China

Recently,photodynamic therapy(PDT)has attracted wide attention due to its less susceptibility to drug resistance,broad-spectrum biocidal activity and biosafety in normal tissues.However,the traditional photosensitizers(Ps)face the disadvantage of poor therapeutic efficacy due to the requirement of an aerobic environment to generate ^(1)O_(2) through Type Ⅱ pathway.Herein,we designed and synthesized a novel cationic conjugated oligomer oligo(phenylene vinylene)(OPV)and studied its antibacterial photodynamic activity against both Gram-negative Escherichia coli(E.coli)and Gram-positive bacteria methicillin-resistant Staphylococcus aureus(MRSA).Importantly,the OpV can rapidly produce reactive oxygen species(ROs)through double pathways,Type Ⅰ and Ⅱ mechanism under white light irradiation,and efficiently kill E.coli and MRSA at a nanomolar level.The dual type photosensitizing capability makes OPV promising for enhanced PDT to treat pathogens and tumors in complex environments.

关键词： Conjugated oligomers Antibacterial photodynamic therapy Oligo(phenylene vinylene) Reactive oxygen species Typelandll pathways

Mechanical Modeling and Analysis of Stability Deterioration of Production Well During Marine Hydrate Depressurization Production

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China Ocean Engineering 2024年第2期38卷 338-351页

作者： SUN huan-zhao CHANG Yuan-jiang SUN Bao-jiang WANG Kang CHEN guo-ming LI Hao DAI Yong-guo Centre for Offshore Engineering and Safety Technology China University of Petroleum(East China)Qingdao 266580China School of Petroleum Engineering China University of Petroleum(East China)Qingdao 266580China Jiangsu Shuguang Oil Tools Co. LtdTaizhou 225532China

Different from oil and gas production,hydrate reservoirs are shallow and unconsolidated,whose mechanical properties deteriorate with hydrate decomposition.Therefore,the formations will undergo significant subsidence during depressurization,which will destroy the original force state of the production well.However,existing research on the stability of oil and gas production wells assumes the formation to be stable,and lacks consideration of the force exerted on the hydrate production well by formation subsidence caused by hydrate decomposition during production.To fill this gap,this paper proposes an analytical method for the dynamic evolution of the stability of hydrate production well considering the effects of hydrate decomposition.Based on the mechanical model of the production well,the basis for stability analysis has been proposed.A multi-field coupling model of the force state of the production well considering the effect of hydrate decomposition and formation subsidence is established,and a solver is developed.The analytical approach is verified by its good agreement with the results from the numerical method.A case study found that the decomposition of hydrate will increase the pulling-down force and reduce the supporting force,which is the main reason for the stability deterioration.The higher the initial hydrate saturation,the larger the reservoir thickness,and the lower the production pressure,the worse the stability or even instability.This work can provide a theoretical reference for the stability maintaining of the production well.

关键词： natural gas hydrate production well depressurization production formation deformation stability deterioration

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Oncogenic MORC2 in cancer development and beyond

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Genes & Diseases 2024年第2期11卷 861-873页

作者： Shan Zhang Ayao guo huan Wang Jia Liu Chenshuang Dong Junyi Ren Guiling Wang Key Laboratory of Cell Biology Department of Cell BiologyMinistry of Public Health and Key Laboratory of Medical Cell BiologyMinistry of EducationChina Medical UniversityShenyangLiaoning 110122China Department of Breast Surgery The First Affiliated Hospital of China Medical UniversityShenyangLiaoning 110001China

Microrchidia CW-type zinc finger 2(MORC2)is a member of the MORC superfamily of nuclear proteins.Growing evidence has shown that MORC2 not only participates in gene transcription and chromatin remodeling but also plays a key in human disease and tumor development by regulating the expression of downstream oncogenes or tumor suppressors.The present review provides an updated overview of MORC2 in the aspect of cancer hallmark and therapeutic resistance and summarizes its upstream regulators and downstream target genes.This systematic review may provide a favorable theoretical basis for emerging players of MORC2 in tumor development and new insight into the potential clinical application of basic science discoveries in the future.

关键词： Cancer development Hallmarks of cancer MORC2 Therapeutic target Treatment resistance

Dear-DIA^(XMBD): Deep Autoencoder Enables Deconvolution of Data-Independent Acquisition Proteomics

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Research 2024年第1期6卷 707-720页

作者： Qingzu He Chuan-Qi Zhong Xiang Li huan guo Yiming Li Mingxuan Gao Rongshan Yu Xianming Liu Fangfei Zhang Donghui guo Fangfu Ye Tiannan guo Jianwei Shuai Jiahuai Han Department of Physics and Fujian Provincial Key Laboratory for Soft Functional Materials ResearchXiamen UniversityXiamen 361005China Oujiang Laboratory(Zhejiang Lab for Regenerative Medicine Vision and Brain Health)and Wenzhou InstituteUniversity of Chinese Academy of SciencesWenzhouZhejiang 325001China School of Life Sciences Xiamen UniversityXiamen 361102China State Key Laboratory of Cellular Stress Biology Innovation Center for Cell Signaling NetworkXiamen 361102China Department of Computer Science Xiamen UniversityXiamen 361005China National Institute for Data Science in Health and Medicine School of MedicineXiamen UniversityXiamen 361102China Bruker(Beijing)Scientific Technology Co.Ltd. BeijingChina Westlake Laboratory of Life Sciences and Biomedicine Key Laboratory of Structural Biology of Zhejiang ProvinceSchool of Life SciencesWestlake University18 Shilongshan RoadHangzhou 310024China Institute of Basic Medical Sciences Westlake Institute for Advanced Study18 Shilongshan RoadHangzhou 310024China Westlake Omics Ltd. Yunmeng Road 1HangzhouChina Department of Electronic Engineering Xiamen UniversityXiamen 361005China

Data-independent acquisition(DIA)technology for protein identification from mass spectrometry and related algorithms is developing rapidly.The spectrum-centric analysis of DIA data without the use of spectra library from data-dependent acquisition data represents a promising direction.In this paper,we proposed an untargeted analysis method,Dear-DIA^(XMBD),for direct analysis of DIA data.Dear-DIA^(XMBD) first integrates the deep variational autoencoder and triplet loss to learn the representations of the extracted fragment ion chromatograms,then uses the k-means clustering algorithm to aggregate fragments with similar representations into the same classes,and finally establishes the inverted index tables to determine the precursors of fragment clusters between precursors and peptides and between fragments and peptides.We show that Dear-DIA^(XMBD) performs superiorly with the highly complicated DIA data of different species obtained by different instrument platforms.

关键词： Deep Auto Independent

A Novel Analysis Approach of Uniform Persistence for an Epidemic Model with Quarantine and Standard Incidence Rate

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Acta Mathematicae Applicatae Sinica 2024年第3期40卷 695-707页

作者： Song-bai guo Yu-ling XUE Xi-liang LI Zuo-huan ZHENG School of Science Beijing University of Civil Engineering and ArchitectureBeijing 102616China School of Mathematics and Statistics Hainan Normal UniversityHaikou 571158China Academy of Mathematics and Systems Science Chinese Academy of SciencesBeijing 100190China School of Mathematics and Information Science Shandong Technology and Business UniversityYantai 264005China School of Mathematical Sciences University of Chinese Academy of SciencesBeijing 100049China

Inspired by the transmission characteristics of the coronavirus disease 2019(COVID-19),an epidemic model with quarantine and standard incidence rate is first developed,then a novel analysis approach is proposed for finding the ultimate lower bound of the number of infected individuals,which means that the epidemic is uniformly persistent if the control reproduction number R_(c)>1.This approach can be applied to the related biomat hem at ical models,and some existing works can be improved by using that.In addition,the infection-free equilibrium V^(0)of the model is locally asymptotically stable(LAS)if R_(c)1.

关键词： uniform persistence epidemic model control reproduction number quarantine standard incidence rate

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Hydrogen storage thermodynamics and kinetics of as-cast Ce-Mg-Ni-based alloy

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Journal of Iron and Steel Research(International) 2024年第3期31卷 752-766页

作者： Yan Qi Xin Zhang Jun Li Dong-liang Zhao Shi-hai guo Yang-huan Zhang Department of Functional Material Research Central Iron and Steel Research InstituteBeijing 100081China China Rare Earth New Material(Weishan)Co..Ltd. Jining 277600ShandongChina Collaborative Innovation Center of Integrated Exploitation of Bayan Obo Multi-Metal Resources Inner Mongolia University of Science and TechnologyBaotou 014010Inner MongoliaChina

The reaction kinetics of alloys based on magnesium are known to be greatly improved by the partial substitution of Mg with rare earths and transition metals,particularly Ni.The enhanced superficial hydrogen dissociation rate,the weakened Mg-H bond and the lower activation energy following element replacement are thought to be related to the better performance.The experimental alloys Ce5Mg_(95-x)Ni_(x)(x=5,10,15)were smelted by the vacuum induction melting.The phase transformation and structural evolution of experimental alloys before and after reaction with hydrogen were char-acterized by X-ray diffraction,scanning electron microscopy and transmission electron microscopy.The cast specimens contain CeMg_(12),Mg and Mg_(2)Ni phases,and the increase in Ni content results in an obvious growth of Mg_(2)Ni phase.The isothermal and non-isothermal hydrogenation and dehydrogenation kinetics of the experimental specimens were investi-gated using the Sievert apparatus,differential scanning calorimetry and thermal gravimetric analyzer.The activation energy may be calculated using the Arrhenius and Kissinger equations.The experimental alloys have been shown to have good activation properties,with a reversible hydriding and dehydriding capacities of around 5.0 wt.%in the first cycle.The initial dehydrogenation temperature of MgH_(2) decreases from 557.5 to 537.7 K with changing Ni content from 5 to 15 at.%.The dehydrogenation activation energy also reduces from 77.09 to 62.96 kJ/mol,which explains the improved hydrogen storage performance caused by Ni substitution.It can be shown that the impact of Ni on the decomposition enthalpy of MgH_(2) is quite modest,with the absolute enthalpy(ΔHr)only decreasing from 78.48 to 76.15 kJ/mol.

关键词： Mg-based alloy Ni content Hydrogen storage kinetics Thermodynamic property Activation energy

Double-confined nanoheterostructure Sb/Sb2S3@Ti3C2Tx@C toward ultra-stable Li-/Na-ion batteries

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Rare Metals 2024年第5期43卷 2067-2079页

作者： Dan Wang Qun Ma huan He Zhi-Yuan Wang Run-guo Zheng Hong-Yu Sun Yan-guo Liu Chun-Li Liu School of Materials Science and Engineering Northeastern University School of Resources and Materials Northeastern University at Qinhuangdao Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province Department of Physics and Oxide Research Center Hankuk University of Foreign Studies

Antimony-based materials with high capacities and moderate potentials are promising anodes for lithium-/-sodium-ion batteries.However,their tremendous volume expansion and inferior conductivity lead to poor structural stability and sluggish reaction kinetics.Herein,a doubleconfined nanoheterostructure Sb/Sb2S3@Ti3C2Tx@C has been fabricated through a solvothermal method followed by low-temperature heat treatment.The dual protection of‘‘MXene’’and‘‘carbon’’can better accommodate the volume expansion of Sb/Sb2S3.The strong covalent bond （Ti–S,Ti–O–Sb,C–O–Sb） can firmly integrate Sb-based material with Ti3C2Txand carbon,which significantly improves the structure stability.In addition,the carbon layer can restrain the oxidation of MXenes,and the nano-Sb/Sb2S3can facilitate electron/ion transport and suppress the restacking of MXenes.The heterogeneous interface between Sb and Sb2S3can further promote interfacial charge transfer.The MXene-Sb/Sb2S3@C-1 with the optimal Sb content shows high specific capacities,comparable rate properties and ultra-stable cycling performances (250 m Ah·g-1after 2500 cycles at 1 A·g-1for sodium-ion batteries).Ex situ X-ray diffractometer （XRD）test reveals the storage mechanism including the conversion and alloying process of MXene-Sb/Sb2S3@C-1.Cyclic voltammetry （CV） test results demonstrate that the pseudocapacitance behavior is dominant in MXene-Sb/Sb2S3@C-1,especially at large current.This design paves the way for exploring high-performance alloy-based/conversion-type anode for energy storage devices.

关键词： Sb/Sb 2 S 3 MXene Carbon Anode Lithium-ion batteries Sodium-ion batteries