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Medicinal chemistry strategies towards the development of non-covalent SARS-CoV-2 Mpro inhibitors

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Acta Pharmaceutica Sinica B 2024年第1期14卷 87-109页

作者： Letian Song Shenghua Gao Bing Ye Mianling Yang Yusen cheng Dongwei Kang fan yi Jin-Peng Sun Luis Menéndez-Arias Johan Neyts Xinyong Liu Peng Zhan Department of Medicinal Chemistry Key Laboratory of Chemical Biology(Ministry of Education)School of Pharmaceutical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Shenzhen Research Institute of Shandong University Shenzhen 518057China The Key Laboratory of Infection and Immunity of Shandong Province Department of PharmacologySchool of Basic Medical SciencesShandong UniversityJinan 250012China Key Laboratory Experimental Teratology of the Ministry of Education Department of Biochemistry and Molecular BiologySchool of Basic Medical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Centro de Biologı´a Molecular“Severo Ochoa”(Consejo Superior de Investigaciones Cientı´ficas&Autonomous University of Madrid) Madrid 28049Spain KU Leuven Department of Microbiology and ImmunologyRega Institute for Medical ResearchLaboratory of Virology and ChemotherapyLeuven 3000Belgium

The main protease(M^(pro))of SARS-CoV-2 is an attractive target in anti-COVID-19 therapy for its high conservation and major role in the virus life *** covalent M^(pro)inhibitor nirmatrelvir(in combination with ritonavir,a pharmacokinetic enhancer)and the non-covalent inhibitor ensitrelvir have shown efficacy in clinical trials and have been approved for therapeutic *** antiviral drugs are needed to fight the pandemic,while non-covalent M^(pro)inhibitors could be promising alternatives due to their high selectivity and favorable *** non-covalent M^(pro)inhibitors with desirable properties have been developed based on available crystal structures of M^(pro).In this article,we describe medicinal chemistry strategies applied for the discovery and optimization of non-covalent M^(pro)inhibitors,followed by a general overview and critical analysis of the available *** viewpoints and insights into current strategies for the development of non-covalent M^(pro)inhibitors are also discussed.

关键词： COVID-19 SARS-CoV-2 Main protease Non-covalent inhibitors Medicinal chemistry strategies

Binding SnO2 Nanoparticles with MoS2 Nanosheets Toward Highly Reversible and Cycle-Stable Lithium/Sodium Storage

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Energy & Environmental Materials 2024年第4期7卷 135-142页

作者： Deliang cheng Wenbiao Zhang yi Tang Qingsheng Gao Renzong Hu Lichun Yang Min Zhu Institute of Advanced Materials Jiangxi Normal University School of Materials Science and Engineering Guangdong Provincial Key Laboratory of Advanced Energy Storage Materials South China University of Technology College of Chemistry and Materials Science Guangdong Provincial Key Laboratory of Functional Supramolecular Coordination Materials and Applications Jinan University Department of Chemistry Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Laboratory of Advanced Materials and Collaborative Innovation Center of Chemistry for Energy Materials Fudan University

SnO2,with its high theoretical capacity,abundant resources,and environmental friendliness,is widely regarded as a potential anode material for lithium-ion batteries （LIBs）.Nevertheless,the coarsening of the Sn nanop... 详细信息

关键词： 1 T-MoS2 heterostructure lithium-ion batteries Sn coarsening SnO2

In-situ coating and surface partial protonation co-promoting performance of single-crystal nickel-rich cathode in all-solid-state batteries

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Journal of Energy Chemistry 2024年第2期89卷 137-143,I0005页

作者： Maoyi yi Jie Li Mengran Wang Xinming fan Bo Hong Zhian Zhang Aonan Wang Yanqing Lai School of Metallurgy and Environment Central South UniversityChangsha 410083HunanChina Engineering Research Centre of Advanced Battery Materials The Ministry of EducationChangsha 410083HunanChina Hunan Province Key Laboratory of Nonferrous Value-Added Metallurgy Central South UniversityChangsha 410083HunanChina

The poor electrochemical performance of all-solid-state batteries(ASSBs),which is assemblied by Ni-rich cathode and poly(ethylene oxide)(PEO)-based electrolytes,can be attributed to unstable cathodic interface and poor crystal structure stability of Ni-rich *** coating strategies are previously employed to enhance the stability of the cathodic interface and crystal structure for Ni-rich ***,these methods can hardly achieve simplicity and high efficiency *** this work,polyacrylic acid(PAA)replaced traditional PVDF as a binder for cathode,which can achieve a uniform PAA-Li(LixPAA(0

关键词： Single-crystal LiNi_(0.83)Co_(0.12)Mn_(0.05)O_(2) In-situ coating PAA-Li Partial protonation

Effects of two silicone resin coatings on performance of FeSiAl magnetic powder cores

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Journal of Iron and Steel Research International 2024年第5期31卷 1279-1288页

作者： Jia-qi Liu Zheng-qu Zhu Pu Wang yi-fan Li Jing Pang Jia-quan Zhang School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing100083China Qingdao Yunlu Advanced Materials Technology Co. Ltd.Qingdao266232ShandongChina

Two silicon resins with excellent thermal stability,JH1123 and JH7102,are used as the insulated agents and binders for the gas-atomized FeSiAl powder,and corresponding magnetic powder cores(MPCs)are *** insulation capability and application prospects of the two silicon resins are evaluated by comparing the magnetic properties of the coated powder and *** scanning electron microscopy,energy dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy results show that uniform insulation layers are both formed on the powder ***1123 has stronger binding ability,and the JH1123-coated powder exhibits severe agglomeration,with d50(average particle size)approximately twice that of the JH7102-coated *** as-prepared MPCs exhibit outstanding soft magnetic ***,the permeability of FeSiAl@JH1123 is up to 74.0,which is 35.5%higher than that of FeSiAl@JH7102 because JH1123 can further improve the density of the *** for FeSiAl@JH7102,it has better direct current bias and lower core loss of 716.9 mW cm^(−3) at 20 mT and 1000 kHz due to its lower coercivity and greater anti-magnetic saturation ability.A comprehensive comparison shows that FeSiAl@JH1123 is suitable for medium and high frequency applications,while FeSiAl@JH7102 is more suitable for high frequency *** indicates that the use of JH1123 and JH7102 silicon resins for binding and insulated coating not only simplifies the preparation process of MPCs,but also enables the controlled production of MPCs for different applications.

关键词： FeSiAl Insulated coating Magnetic powder core Permeability Core loss

Boundary slip and lubrication mechanisms of organic friction modifiers with effect of surface moisture

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Friction 2024年第7期12卷 1483-1498页

作者： Xiaobin yi Haiyu XU Ge JIN Yang LU Biqiang CHEN Shaofeng XU Junqin SHI Xiaoli fan State Key Laboratory of Solidification Processing Center of Advanced Lubrication and Seal MaterialsNorthwestern Polytechnical UniversityXi’an 710072China Xi’an Thermal Power Research Institute Co. Ltd.Xi’an 710054China NingboTech University Ningbo 315000China

Surface moisture or humidity impacting the lubrication property is a ubiquitous phenomenon in tribological systems,which is demonstrated by a combination of molecular dynamics(MD)simulation and experiment for the organic friction modifier(OFM)-containing *** stearic acid and poly-α-olefin 4cSt(PAO4)were chosen as the OFM and base oil molecules,*** physical adsorption indicates that on the moist surface water molecules are preferentially adsorbed on friction surface,and even make OFM adsorption film thoroughly leave surface and mix with base *** shear process,the adsorption of water film and desorption OFM film are further enhanced,particularly under higher shear *** simulated friction coefficient(that is proportional to shear rate)increases firstly and then decreases with thickening water film,in good agreement with experiments,while the slip length shows a contrary *** wear increases with humidity due to tribochemistry revealing the continuous formation and removal of Si–O–Si *** tribological discrepancy of OFM-containing lubricant in dry and humid conditions is attributed to the slip plane’s transformation from the interface between OFM adsorption film and lubricant bulk to the interface between adsorbed water *** work provides a new thought to understand the boundary lubrication and failure of lubricant in humid environments,likely water is not always harmful in oil lubrication systems.

关键词： organic friction modifier(OFM) boundary lubrication boundary slip surface moisture

Advances of machine learning in materials science: Ideas and techniques

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Frontiers of physics 2024年第1期19卷 155-194页

作者： Sue Sin Chong yi Sheng Ng Hui-Qiong Wang Jin-cheng Zheng Department of New Energy Science and Engineering Xiamen University MalaysiaSepang 43900Malaysia Engineering Research Center of Micro-nano Optoelectronic Materials and Devices Ministry of EducationFujian Key Laboratory of Semiconductor Materials and ApplicationsCI Center for OSEDand Department of PhysicsXiamen UniversityXiamen 361005China

In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of materials science is also undergoing a big data revolution, with large database and repositories appearing everywhere. Traditionally, materials science is a trial-and-error field, in both the computational and experimental departments. With the advent of machine learning-based techniques, there has been a paradigm shift: materials can now be screened quickly using ML models and even generated based on materials with similar properties;ML has also quietly infiltrated many sub-disciplinary under materials science. However, ML remains relatively new to the field and is expanding its wing quickly. There are a plethora of readily-available big data architectures and abundance of ML models and software;The call to integrate all these elements in a comprehensive research procedure is becoming an important direction of material science research. In this review, we attempt to provide an introduction and reference of ML to materials scientists, covering as much as possible the commonly used methods and applications, and discussing the future possibilities.

关键词： machine learning materials science

Mechanism of high Li-ion conductivity in poly(vinylene carbonate)-poly(ethylene oxide)cross-linked network based electrolyte revealed by solid-state NMR

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Journal of Energy Chemistry 2024年第6期93卷 377-383,I0010页

作者： fan Li Tiantian Dong yi Ji Lixin Liang Kuizhi Chen Huanrui Zhang Guanglei Cui Guangjin Hou State Key Laboratory of Catalysis Dalian National Laboratory for Clean EnergyCollaborative Innovation Center of Chemistry for Energy MaterialsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina University of Chinese Academy of Sciences Beijing 100049China Qingdao Industrial Energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101ShandongChina

Solid polymer electrolytes(SPEs)have become increasingly important in advanced lithium-ion batteries(LIBs)due to their improved safety and mechanical properties compared to organic liquid ***-linked polymers have the potential to further improve the mechanical property without trading off Li-ion *** this study,focusing on a recently developed cross-linked SPE,i.e.,the one based on poly(vinylene carbonate)-poly(ethylene oxide)cross-linked network(PVCN),we used solid-state nuclear magnetic resonance(NMR)techniques to investigate the fundamental interaction between the chain segments and Li ions,as well as the lithium-ion *** utilizing homonuclear/heteronuclear correlation,CP(cross-polarization)kinetics,and spin-lattice relaxation experiments,etc.,we revealed the structural characteristics and their relations to lithium-ion *** is found that the network formation prevents poly(ethylene oxide)chains from crystallization,which could create sufficient space for segmental tumbling and Li-ion co nductio *** such,the mechanical property is greatly improved with even higher Li-ion mobilities compared to the poly(vinylene carbonate)or poly(ethylene oxide)based SPE analogues.

关键词： ssNMR Lithium-ion mobility Cross-link Solid polymer electrolyte

A long-term histological research on human frontalis muscle flap specimens from recurrent blepharoptosis patients

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International Journal of Ophthalmology(English edition) 2024年第6期17卷 1161-1163页

作者： Lu Zhou Yu-cheng Yan Jin-Cai fan Department of Plastic and Reconstructive Surgery Plastic Surgery HospitalChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100144China

Dear Editor,We present two patients with recurrent severe blepharoptosis after frontalis muscle(FM)flap *** we describe long-term histological changes of the FM flaps observed in revision *** flap suspension is widely applied in treating severe ptosis with poor levator function(<4 mm),and its effect is relatively stable and lasting[1].FM flap suspension is reliable and recurrent cases are observed only *** longterm research about FM flap is rare,we investigated tissue samples of revision surgery flaps which could reflect trends of morphological changes within the functioning FM flaps to some extent.

关键词： patients histological surgery

A Combined Antenna Array Deployment with High Positioning Accuracy and Low Angular Measurement Error

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Journal of Beijing Institute of Technology 2024年第2期33卷 141-154页

作者： Wangjie Chen Weiqiang Zhu Zhenhong fan Li Wu yi He yixiao Wang School of Electronic and Optical Engineering Nanjing University of Science and TechnologyNanjing 210094China Nanjing Electronis Equipment Institute Nanjing 210000China

In this paper,an antenna array composed of circular array and orthogonal linear array is proposed by using the design of long and short baseline“orthogonal linear array”and the circular array ambiguity resolution design of multi-group baseline *** effectiveness of the antenna array in this paper is verified by sufficient simulation and *** the system deviation correction work,it is found that in the L/S/C/X frequency bands,the ambiguity resolution probability is high,and the phase difference system error between each channel is basically the *** angle measurement error is less than 0.5°,and the positioning error is less than 2.5 ***,as the center frequency increases,calibration consistency improves,and the calibration frequency points become applicable over a wider frequency *** a center frequency of 11.5 GHz,the calibration frequency point bandwidth extends to 1200 *** combined antenna array deployment holds significant promise for a wide range of applications in contemporary wireless communication systems.

关键词： antenna array deployment ambiguity resolution phase consistency angle measurement error positioning error