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Herbal combinations against COVID-19:A network pharmacology,molecular docking and dynamics study

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Journal of Integrative Medicine 2023年第6期21卷 593-604页

作者： jian-bo song Li-qin Zhao Hong-ping Wen Yuan-ping Li Department of Pharmacy the Fifth Affiliated Hospital of Shanxi Medical University(Shanxi Provincial People’s Hospital)Taiyuan 030012Shanxi ProvinceChina Department of Infectious Disease the First Affiliated Hospital of Shanxi Medical UniversityTaiyuan 030012Shanxi ProvinceChina

Objective:The aim of this study is to identify molecules from traditional Chinese medicine(TCM)with potential activity against severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)and its ***:We applied the Apriori algorithm to identify important combinations of herbs in the TCM prescriptions for the treatment of coronavirus disease 2019(COVID-19).Then,we explored the active components and core targets using network *** addition,the molecular docking approach was performed to investigate the interaction of these components with the main structural and nonstructural proteins,as well as the ***,their stability in the binding pockets was further evaluated with the molecular dynamics ***:A combination of Amygdalus Communis Vas.,Ephedra Herba and Scutellaria baicalensis Georgi was selected as the important herbal combination,and 11 main components and 20 core targets against COVID-19 were *** components,including luteolin,naringenin,stigmasterol,baicalein,and so on,were the potentially active compounds against *** binding affinity of these compounds with the potential targets was as high as the positive *** them,baicalein could interfere with multiple targets simultaneously,and it also interfered with the interaction between spike protein and angiotensin-converting enzyme 2 ***,almost all the systems reached stability during dynamics ***:The combination of ***,Ephedra Herba and *** was the most important herbal combination for the treatment of *** may be a potential candidate against SARS-CoV-2 and its variants.

关键词： Herbal medicine Molecular docking Baicalein Severe acute respiratory syndrome coronavirus 2 Coronavirus disease 2019

Programmable repulsive potential for tight-binding from Chen-Möbius inversion theorem

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Science China(Physics,Mechanics & Astronomy) 2024年第1期67卷 71-83页

作者： jian-Gao Li Jin-Kun Tang Hong-Quan song Gotthard Seifert Dong-bo Zhang College of Nuclear Science and Technology Beijing Normal UniversityBeijing 100875China Department of Physics Beijing Normal UniversityBeijing 100875China College of Physics and Telecommunication Engineering Zhoukou Normal UniversityZhoukou 466001China Theoretische Chemie Technische Universität DresdenDresden D-01062Germany

An accurate total energy calculation is essential in materials *** date,many tight-binding(TB)approaches based on parameterized hopping can produce electronic structures comparable to those obtained using first-principles ***,TB approaches still have limited applicability for determining material properties derived from the total *** is,the predictive power of the TB total energy is impaired by an inaccurate evaluation of the repulsive *** complexity associated with the parametrization of TB repulsive potentials is the weak link in this *** this study,we propose a new method for obtaining the pairwise TB repulsive potential for crystalline materials by employing the Chen-Möbius inversion *** show that the TB-based phonon dispersions,calculated using the resulting repulsive potential,compare well with those obtained by first-principles calculations for various systems,including covalent and ionic bulk materials and twodimensional *** present approach only requires the first-principles total energy and TB electronic band energy as input and does not involve any *** striking feature enables us to generate repulsive potentials programmatically.

关键词： tight binding first-principles calculation total energy repulsive potential phonon dispersion

Analysis of thermal management and anti-mechanical abuse of multi-functional battery modules based on magneto-sensitive shear thickening fluid

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Applied Mathematics and Mechanics(English Edition) 2024年第3期45卷 529-542页

作者： Yang XIONG bo LU Yicheng song Junqian ZHANG Shanghai Key Laboratory of Mechanics in Energy Engineering Shanghai Frontier Science Center of MechanoinformaticsShanghai Institute of Applied Mathematics and MechanicsSchool of Mechanics and Engineering ScienceShanghai UniversityShanghai 200444China Zhejiang Laboratory Hangzhou 311100China

Electric vehicles(EVs)have garnered significant attention as a vital driver of economic growth and environmental ***,ensuring the safety of high-energy batteries is now a top priority that cannot be overlooked during large-scale *** paper proposes an innovative active protection and cooling integrated battery module using smart materials,magneto-sensitive shear thickening fluid(MSTF),which is specifically designed to address safety threats posed by lithium-ion batteries(LIBs)exposed to harsh mechanical and environmental *** theoretical framework introduces a novel approach for harnessing the smoothed-particle hydrodynamics(SPH)methodology that incorporates the intricate interplay of non-Newtonian fluid behavior,capturing the fluid-structure coupling inherent to the *** approach is further advanced by adopting an enhanced Herschel-Bulkley(H-B)model to encapsulate the intricate rheology of the MSTF under the influence of the magnetorheological effect(MRE)and shear thickening(ST)*** simulation results show that in the case of cooling,the MSTF is an effective cooling medium for rapidly reducing the *** terms of mechanical abuse,the MSTF solidifies through actively applying the magnetic field during mechanical compression and impact within the battery module,resulting in 66%and 61.7%reductions in the maximum stress within the battery jellyroll,and 31.1%and 23%reductions in the reaction force,*** mechanism effectively lowers the risk of short-circuit *** groundbreaking concepts unveiled in this paper for active protection battery modules are anticipated to be a valuable technological breakthrough in the areas of EV safety and lightweight/integrated design.

关键词： magneto-sensitive shear thickening fluid(MSTF) battery module impact protection temperature control integrated design

Design,fabrication,and characterization of hierarchical mechanical metamaterials

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Frontiers of Mechanical Engineering 2024年第1期19卷 73-83页

作者： jian song Junfei YAN Bengang YI Automotive Engineering Research Institute BYD Auto Industry Co.Ltd.Shenzhen 518000China College of Civil and Transportation Engineering Shenzhen UniversityShenzhen 518060China

Natural mechanical materials,such as bamboo and bone,often exhibit superior specific mechanical properties due to their hierarchical porous *** the principle of hierarchy as inspiration can facilitate the development of hierarchical mechanical metamaterials(HMMs)across multiple length scales via 3D *** this work,we propose self-similar HMMs that combine octet-truss(OCT)architecture as the first and second orders,with cubic architecture as the third or more *** HMMs were fabricated using stereolithography 3D printing,with the length sizes ranging from approximately 200µm to the centimeter *** compressive stress–strain behaviors of HMMs exhibit a zigzag characteristic,and the toughness and energy absorption can be significantly enhanced by the hierarchical *** compressive moduli are comparable to that of natural materials,and the strengths are superior to that of most polymer/metal foams,alumina hollow/carbon lattices,and other natural ***,the flexural stress–strain curves exhibit a nonlinear behavior,which can be attributed to the hierarchical architecture and local damage *** relatively high mechanical properties can be attributed to the synergistic effect of the stretch-dominated OCT architecture and the bending-dominated cube ***,an ultralight HMM-integrated unmanned aerial vehicle(HMM-UAV)was successfully designed and *** HMM-UAV is~85%lighter than its bulk counterpart,remarkably extending the flight duration time(~53%).This work not only provides an effective design strategy for HMMs but also further expands the application benchmark of HMMs.

关键词： 3D printing mechanical metamaterials hierarchical architecture mechanical behavior unmanned aerial vehicle(UAV)

A Novel 3D Gait Model for Subject Identification Robust against Carrying and Dressing Variations

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Computers, Materials & Continua 2024年第7期80卷 235-261页

作者： jian Luo bo Xu Tardi Tjahjadi jian Yi College of Information Science and Engineering Hunan Normal UniversityChangsha410000China School of Engineering University ofWarwickCoventryCV47ALUK

Subject identification via the subject’s gait is challenging due to variations in the subject’s carrying and dressing conditions in real-life *** paper proposes a novel targeted 3-dimensional(3D)gait model(3DGait)represented by a set of interpretable 3DGait descriptors based on a 3D parametric body *** 3DGait descriptors are utilised as invariant gait features in the 3DGait recognition method to address object carrying and *** 3DGait recognitionmethod involves 2-dimensional(2D)to 3DGaitdata learningbasedon3Dvirtual samples,a semantic gait parameter estimation Long Short Time Memory(LSTM)network(3D-SGPE-LSTM),a feature fusion deep model based on a multi-set canonical correlation analysis,and SoftMax recognition ***,a sensory experiment based on 3D body shape and pose deformation with 3D virtual dressing is used to fit 3DGait onto the given 2D gait images.3Dinterpretable semantic parameters control the 3D morphing and dressing *** degree measurement determines the semantic descriptors of 2D gait images of subjects with various shapes,poses and ***,using the 2D gait images as input and the subjects’corresponding 3D semantic descriptors as output,an end-to-end 3D-SGPE-LSTM is constructed and ***,body shape,pose and external gait factors(3D-eFactors)are estimated using the 3D-SGPE-LSTM model to create a set of interpretable gait descriptors to represent the 3DGait Model,i.e.,3D intrinsic semantic shape descriptor(3DShape);3D skeleton-based gait pose descriptor(3D-Pose)and 3D dressing with other ***,the 3D-Shape and 3D-Pose descriptors are coupled to a unified pattern space by learning prior knowledge from the *** research on CASIA B,CMU Mobo,TUM GAID and GPJATK databases shows that 3DGait is robust against object carrying and dressing variations,especially under multi-cross variations.

关键词： Gait recognition human identification three-dimensional gait canonical correlation analysis

Creep property and microstructural evolution of DD11 alloy under high temperature and low stress

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Rare Metals 2024年第2期43卷 810-816页

作者： Yan-Fei Liu jiang-bo Sha Yun-song Zhao Chen-Guang Liu Yuan-Yuan Guo jian Zhang Yu-Shi Luo School of Materials Science and Engineering Beihang UniversityBeijing100191China Science and Technology on Advanced High Temperature Structural Materials Laboratory Beijing Institute of Aeronautical MaterialsBeijing100095China

In this paper,the interrupted and ruptured creep tests were carried out in a novel second generation single crystal superalloy named DD11 at 1100℃/130 *** alloy exhibited typical creep curve including primary,steady,and tertiary three creep *** microstructural evolution at different stages of the creep were analyzed by scanning electron microscopy(SEM)and transmission electron microscopy(TEM).The results show that theγ′phases transform into rafted structure at the early stage of the steady creep and keep stable during the steady creep *** the creep goes on,the rafted structure further coarsens and the topological inversion *** addition,at the primary creep,the dislocations mainly move in theγmatrix and pile up in theγ/γ′interface since the matrix channels widen *** formation of the regular interfacial dislocation networks occurs at the early stage of the steady *** the low stress,the dominated deformation mechanism during steady creep stage is the climbing of the〈010〉type edge ***,the effect of the deformation mechanism on creep property was discussed in detail.

关键词： DD11 alloy Creep property Interrupted creep test Rafted structure Deformation mechanism

Chalcone derivatives as novel,potent and selective inhibitors against human Notum:Structure–activity relationships and biological evaluations

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Chinese Chemical Letters 2024年第3期35卷 321-325页

作者： Jin-Hui Shi Bei Zhao Li-Lin song Yu-Qing song Meng-Ru Sun Tian Tian Hong-Yu Chen Yun-Qing song jian-Ming Sun Guang-bo Ge Shanghai Frontiers Science Center of TCM Chemical Biology Institute of Interdisciplinary Integrative Medicine Research Shanghai University of Traditional Chinese MedicineShanghai 201203China Dalian Engineering Research Center for Carbohydrate Agricultural Preparations Liaoning Provincial Key Laboratory of CarbohydratesDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China Seventh People's Hospital of Shanghai University of Traditional Chinese Medicine Shanghai 200137China

Human Notum(hNotum)inhibitors could be used for treating Wnt signalling-associated diseases including colorectal ***,two series of chalcone derivatives were designed and synthesized aiming to find selective and potent hNotum ***–activity relationship(SAR)studies showed that 2-methoxyl and 5-bromine substitutions on A-ring significantly enhanced anti-hNotum effect,while 4’-ethoxyl and 3’-alkyl substitutions on B-ring were beneficial for hNotum *** all tested chalcones,B11 displayed the most potent anti-Notum effect(IC_(50)=3.6 nmol/L),good selectivity,excellent chemical stability and suitable metabolic *** investigations showed that B11 acted as a competitive inhibitor of hNotum,while this agent(5μmol/L)significantly weaken the migration abilities of colorectal cancer ***,this study deciphers the SARs of chalcones as hNotum inhibitors and reports a novel and potent hNotum inhibitor with the anti-migration effect on colorectal cancer cells,which offers a promising lead compound to develop novel anti-cancer agents.

关键词： Human notum(hNotum) Chalcone Computer-assisted drug discovery Structure–activity relationship(SAR) Anti-colorectal cancer agent

Empirical likelihood for spatial cross-sectional data models with matrix exponential spatial specification

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Applied Mathematics(A Journal of Chinese Universities) 2024年第1期39卷 125-139页

作者： LIU Yan RONG jian-rong QIN Yong-song Nanning University Nanning 530200China Center for Applied Mathematics of Guangxi and College of Mathematics and Statistics Guangxi Normal UniversityGuilin 541004China

In this paper,we study spatial cross-sectional data models in the form of matrix exponential spatial specification(MESS),where MESS appears in both dependent and error *** empirical likelihood(EL)ratio statistics are established for the parameters of the MESS *** is shown that the limiting distributions of EL ratio statistics follow chi-square distributions,which are used to construct the confidence regions of model *** experiments are conducted to compare the performances of confidence regions based on EL method and normal approximation method.

关键词： MESS empirical likelihood con dence region

Neutron irradiation influence on high-power thyristor device under fusion environment

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Nuclear Science and Techniques 2024年第4期35卷 65-81页

作者： Wei Tong Hua Li Meng Xu Zhi-Quan song bo Chen School of Electrical Engineering and Automation Hefei University of TechnologyHefei 230009China Institute of Plasma Physics Hefei Institutes of Physical ScienceChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China

Because of their economy and applicability,high-power thyristor devices are widely used in the power supply systems for large fusion *** high-dose neutrons produced by deuterium–tritium(D–T)fusion reactions are irradiated on a thyristor device for a long time,the electrical characteristics of the device change,which may eventually cause irreversible *** this study,with the thyristor switch of the commutation circuit in the quench protection system(QPS)of a fusion device as the study object,the relationship between the internal physical structure and external electrical parameters of the irradiated thyristor is ***,a series of targeted thyristor physical simulations and neutron irradiation experiments are conducted to verify the accuracy of the theoretical *** addition,the effect of irradiated thyristor electrical characteristic changes on the entire QPS is studied by accurate simulation,providing valuable guidelines for the maintenance and renovation of the QPS.

关键词： Fusion device Neutron irradiation effects Thyristor Quench protection