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Stereoselective recognition of morphine enantiomers by μ-opioid receptor

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National Science Review 2024年第3期11卷 183-191页

作者： Yibo wang Van A.Ngo Xiaohui wang Laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of Sciences Advanced Computing for Life Sciences and Engineering Group Science Engagement Section National Center for Computational Sciences Oak Ridge National Lab School of Applied Chemistry and Engineering University of Science and Technology of China Beijing National Laboratory for Molecular Sciences

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor（MOR） exhibits binding affinity towards（-）-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the（+）-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of（-）-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast,（+）-morphine fails to sustain the activation state of ***, the results suggest that specific residues, namely D1142.50and D1473.32, are deprotonated in the active state of MOR bound to（-）-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

关键词： stereoselective recognition thermodynamics and kinetics residence time morphine enantiomers μ-opioid receptor

Adaptive Optimal Discrete-Time Output-Feedback Using an Internal Model Principle and Adaptive Dynamic Programming

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IEEE/CAA Journal of Automatica Sinica 2024年第1期11卷 131-140页

作者： Zhongyang wang Youqing wang Zdzisław Kowalczuk the College of Information Science and Technology Beijing University of Chemical TechnologyBeijing 100029China IEEE the Department of Robotics and Decision Systems Faculty of ElectronicsTelecommunications and InformaticsGdańsk University of TechnologyGdansk 80-233Poland

In order to address the output feedback issue for linear discrete-time systems, this work suggests a brand-new adaptive dynamic programming(ADP) technique based on the internal model principle(IMP). The proposed method, termed as IMP-ADP, does not require complete state feedback-merely the measurement of input and output data. More specifically, based on the IMP, the output control problem can first be converted into a stabilization problem. We then design an observer to reproduce the full state of the system by measuring the inputs and outputs. Moreover, this technique includes both a policy iteration algorithm and a value iteration algorithm to determine the optimal feedback gain without using a dynamic system model. It is important that with this concept one does not need to solve the regulator equation. Finally, this control method was tested on an inverter system of grid-connected LCLs to demonstrate that the proposed method provides the desired performance in terms of both tracking and disturbance rejection.

关键词： Adaptive dynamic programming(ADP) internal model principle(IMP) output feedback problem policy iteration(PI) value iteration(VI)

Encoding innumerable charge density waves of FeGe into polymorphs of LiFe_(6)Ge_(6)

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Science China(Physics,Mechanics & Astronomy) 2024年第9期67卷 126-132页

作者： Yilin wang School of Emerging Technology University of Science and Technology of ChinaHefei 230026China Hefei National Laboratory University of Science and Technology of ChinaHefei 230088China New Cornerstone Science Laboratory University of Science and Technology of ChinaHefei 230026China

Kagome metals exhibit rich quantum states by the intertwining of lattice,charge,orbital and spin degrees of ***,a novel charge density wave(CDW)ground state was discovered in kagome magnet FeGe and was revealed to be driven by lowering magnetic energy via large ***,based on DFTcalculations,we show that such mechanism will yield infinitely many metastable CDWs in FeGe due to different ways to arrange the Ge1-dimerization in enlarged ***,utilizing these metastable CDWs,innumerable polymorphs of kagome magnet LiFe_(6)Ge_(6) can be stabilized by filling Li atoms in the voids right above/below the dimerized Ge1-sites in the CDW *** polymorphs are very stable due to the presence of magnetic-energy-saving mechanism,in sharp contrast to the non-magnetic“166”kagome *** this way,a one-to-one mapping of the metastable CDWs of FeGe to stable polymorphs of LiFe_(6)Ge_(6) is *** one hand,the fingerprints of these metastable CDWs,i.e.,the induced in-plane atomic distortions and band gaps,are encoded into the corresponding stable polymorphs of LiFe_(6)Ge_(6),such that further study of their properties becomes *** the other hand,such innumerable polymorphs of LiFe_(6)Ge_(6) offer great degrees of freedom to explore the rich physics of magnetic kagome *** thus reveal a novel connection between the unusually abundant CDWs and structural polymorphism in magnetic kagome materials,and establish a new route to obtain structural polymorphism on top of CDW states.

关键词： kagome magnet unconventional charge density wave structural polymorphism magnetic energy saving

A synergetic strategy of NIR-Ⅱ squaraine dyes with ultrahigh photothermal conversion efficiency for photothermal therapy

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Science China Chemistry 2024年第2期67卷 612-621页

作者： Yigang wang Guomin Xia Junhui wang Mingda wang Weihan Guo Manman Tan Leilei Si Yang Yang Hua wang Hongming wang Institute for Advanced Study and School of Chemistry and Chemical Engineering Nanchang UniversityNanchang330031China State Key Laboratory of Molecular Reaction Dynamics and Dynamics Research Center for Energy and Environmental Materials Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian116023China The Second Affiliated Hospital of Nanchang University Nanchang330031China

Recent research on photothermal therapy(PTT) has sparked significant interest in the development of new organic photothermal agents(PTAs),ranging from single-molecule to aggregated ***,controlling aggregation pathways for PTAs with ultrahigh photothermal conversion efficiency(PCE) remains a major ***,a two-pronged approach utilizing “Haggregation” and “intramolecular motion” was employed to enhance the PCE of an acceptor-substituted squaraine dye(NSQs).The C2vmolecular symmetry of the NSQs,which possess a ground state dipole moment(μg),promotes H-dimeric aggregates through dipole-dipole *** triphenylethylene or diphenylamine groups were added to this H-dimeric *** was done to enhance intramolecular motions for heat generation and also to extend conjugation,which redshifted the optical absorption and balanced the blue-shift induced by *** this technique,an organic PTA with NIR-II absorption was developed,and its nanoparticle achieved a remarkable PCE of 86.3% under 1,064 nm laser *** transient absorption spectroscopy and quantum mechanical calculations demonstrated the accelerated internal conversion process in NIR-II PTAs for rapid heat *** NSQs nanoparticles exhibit superior photothermal therapeutic properties for in vivo photoacoustic imaging-guided PTT,demonstrating the potential of bottom-up design to enable synergistic engineering strategies towards efficient phototheranostic agents.

关键词： squaraine dyes second near-infrared window H-aggregation intramolecular motion photothermal therapy

Surface Deposition of Ni(OH)_(2) and Lattice Distortion Induce the Electrochromic Performance Decay of NiO Films in Alkaline Electrolyte

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Energy & Environmental Materials 2024年第3期7卷 257-267页

作者： Kejun Xu Liuying wang Chaoqun Ge Long wang Bin wang Zhuo wang Chuanwei Zhang Gu Liu Xi'an Research Institute of High Technology Xi'an 710025China School of Material Science and Engineering Zhengzhou UniversityZhengzhou 450001China School of Mechanical Engineering Xi'an University of Science and TechnologyXi'an 710054China

NiO,an anodic electrochromic material,has applications in energy-saving windows,intelligent displays,and military ***,its electrochromic mechanism and reasons for its performance degradation in alkaline aqueous electrolytes are complex and poorly understood,making it challenging to improve NiO thin *** studied the phases and electrochemical characteristics of NiO films in different states(initial,colored,bleached and after 8000 cycles)and identified three main reasons for performance ***,Ni(OH)_(2)is generated during electrochromic cycling and deposited on the NiO film surface,gradually yielding a NiO@Ni(OH)_(2)core-shell structure,isolating the internal NiO film from the electrolyte,and preventing ion ***,the core-shell structure causes the mode of electrical conduction to change from first-to second-order conduction,reducing the efficiency of ion transfer to the surface Ni(OH)_(2)***,Ni(OH)_(2)and NiOOH,which have similar crystal structures but different b-axis lattice parameters,are formed during electrochromic cycling,and large volume changes in the unit cell reduce the structural stability of the thin ***,we clarified the mechanism of electrochromic performance degradation of NiO films in alkaline aqueous electrolytes and provide a route to activation of NiO films,which will promote the development of electrochromic technology.

关键词： alkaline electrolyte electrochromism NiO film performance attenuation mechanism

Assessing the dynamics of O2 desorption from cobalt phthalocyanine by in situ electrochemical scanning tunneling microscopy

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Journal of Energy Chemistry 2024年第11期98卷 144-148页

作者： Yu-Qi wang Yue Feng Xiang wang Dong wang CAS Key Laboratory of Molecular Nanostructure and Nanotechnology CAS Research/Education Center for Excellence in Molecular Sciences Beijing National Laboratory for Molecular Science (BNLMS) Institute of Chemistry Chinese Academy of Sciences University of Chinese Academy of Sciences

We report here the in situ electrochemical scanning tunneling microscopy（ECSTM） study of cobalt phthalocyanine（CoPc）-catalyzed O2evolution reaction（OER） and the dynamics of *** self-assembled CoPc monolayer is fabricated on Au（111） substrate and resolved by ECSTM in 0.1 M KOH *** OH-adsorption on CoPc prior to OER is observed in ECSTM *** OER,the generated O2adsorbed on Co Pc is observed in the CoPc *** step experiment is employed to monitor the desorption of OER-generated O2from CoPc,which results in the decreasing surface coverage of CoPc-O2with *** rate constant of O2desorption is evaluated through data *** insights into the dynamics of Co-O2dissociation at the molecular level via in situ imaging help understand the role of Co-O2in oxygen reduction reaction（ORR） and OER.

关键词： Cobalt phthalocyanine Electrochemical scanning tunneling microscopy Oxygen evolution reaction

Time-sensitive prediction of NO_(2) concentration in China using an ensemble machine learning model from multi-source data

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Journal of Environmental Sciences 2024年第3期137卷 30-40页

作者： Chenliang Tao Man Jia Guoqiang wang Yuqiang Zhang Qingzhu Zhang Xianfeng wang Qiao wang Wenxing wang Big Data Research Center for Ecology and Environment Environment Research InstituteShandong UniversityQingdao 266237China Shandong Provincial Eco-environment Monitoring Center Jinan 250101China

Nitrogen dioxide(NO_(2))poses a critical potential risk to environmental quality and public health.A reliable machine learning(ML)forecasting framework will be useful to provide valuable information to support government *** on the data from1609 air quality monitors across China from 2014-2020,this study designed an ensemble ML model by integrating multiple types of spatial-temporal variables and three sub-models for time-sensitive prediction over a wide *** ensemble ML model incorporates a residual connection to the gated recurrent unit(GRU)network and adopts the advantage of Transformer,extreme gradient boosting(XGBoost)and GRU with residual connection network,resulting in a 4.1%±1.0%lower root mean square error over XGBoost for the test *** ensemble model shows great prediction performance,with coefficient of determination of 0.91,0.86,and 0.77 for 1-hr,3-hr,and 24-hr averages for the test results,*** particular,this model has achieved excellent performance with low spatial uncertainty in Central,East,and North China,the major site-dense *** the interpretability analysis based on the Shapley value for different temporal resolutions,we found that the contribution of atmospheric chemical processes is more important for hourly predictions compared with the daily scale predictions,while the impact of meteorological conditions would be ever-prominent for the *** with existing models for different spatiotemporal scales,the present model can be implemented at any air quality monitoring station across China to facilitate achieving rapid and dependable forecast of NO_(2),which will help developing effective control policies.

关键词： Air quality prediction Deep learning Ensemble method Nitrogen dioxide Spatiotemporal covariates

Scale-space effect and scale hybridization in image intelligent recognition of geological discontinuities on rock slopes

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第4期16卷 1315-1336页

作者： Mingyang wang Enzhi wang Xiaoli Liu Congcong wang State Key Laboratory of Hydro-science and Engineering Tsinghua UniversityBeijing100084China

Geological discontinuity(GD)plays a pivotal role in determining the catastrophic mechanical failure of jointed rock *** and efficient acquisition of GD networks is essential for characterizing and understanding the progressive damage mechanisms of slopes based on monitoring image *** by recent advances in computer vision,deep learning(DL)models have been widely utilized for image-based fracture *** multi-scale characteristics,image resolution and annotation quality of images will cause a scale-space effect(SSE)that makes features indistinguishable from noise,directly affecting the ***,this effect has not received adequate ***,we try to address this gap by collecting slope images at various proportional scales and constructing multi-scale datasets using image processing ***,we quantify the intensity of feature signals using metrics such as peak signal-to-noise ratio(PSNR)and structural similarity(SSIM).Combining these metrics with the scale-space theory,we investigate the influence of the SSE on the differentiation of multi-scale features and the accuracy of *** is found that augmenting the image's detail capacity does not always yield benefits for vision-based recognition *** light of these observations,we propose a scale hybridization approach based on the diffusion mechanism of scale-space *** results show that scale hybridization strengthens the tolerance of multi-scale feature recognition under complex environmental noise interference and significantly enhances the recognition accuracy of *** also facilitates the objective understanding,description and analysis of the rock behavior and stability of slopes from the perspective of image data.

关键词： Image processing Geological discontinuities Deep learning Multi-scale Scale-space theory Scale hybridization

Recent advances in solving Li_(2)CO_(3) problems in garnet-based solid-state battery: A systematic review(2020-2023)

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Journal of Energy Chemistry 2024年第3期90卷 58-76,I0004页

作者： Shaoxiong Han Ziqi wang Yue Ma Yanlan Zhang Yongzhen wang Xiaomin wang College of Materials Science and Engineering Taiyuan University of TechnologyTaiyuan 030024ShanxiChina Shanxi Joint Laboratory of Coal based Solid Waste Resource Utilization and Green Ecological Development Taiyuan 030024ShanxiChina

Garnet solid electrolytes are one of the most promising electrolytes for solid-state ***,Li_(2)CO_(3) is a critical issue that hinders the practical application of garnet-based solid-state lithium-ion *** are two sources of Li_(2)CO_(3) *** main one is the aging of garnet electrolytes in the *** electrolytes can react with H_(2)O and CO_(2) in the air to form Li_(2)CO_(3),which reduces ion conductivity,increases electrode/garnet electrolyte interface resistance,and deteriorates the electrochemical performance of the *** strategies,such as elemental doping,grain boundary manipulation,and interface engineering,have been suggested to address these *** other is the passivation layer(Li_(2)CO_(3),Li_3N,LiOH,Li_(2)O) formed on the surface of the lithium foil after long-term storage,which is ignored by most *** better understand the current strategies and future trends to address the Li_(2)CO_(3) problem,this perspective provides a systematic review of journals published in this field from 2020-2023.

关键词： Solid-state batteries Garnet electrolytes Air stability Interface engineering Lithium foil contamination