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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 MOR.Furthermore, 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

Next-generation vaccines for substance use disorders

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Zoological Research 2024年第3期45卷 707-708页

作者： Kaixuan wang Hongshuang wang xiaohui wang Laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchunJilin 130022China School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefeiAnhui 230026China

Substance use disorders(SUDs)impact an estimated 300 million people worldwide,significantly impairing both health and social functioning.These disorders are marked by an inability to regulate substance use,despite the harmful consequences.Addiction affects various neurotransmitter systems,including dopamine,serotonin,γ-aminobutyric acid(GABA),and glutamate,each of which plays a role in the reward,stress,and self-control pathways of the brain(Koob&Volkow,2016).While significant advances have been made in neuroscience,our understanding of how these neurotransmitter systems interact and contribute to addiction is still evolving.This knowledge gap represents a significant challenge in the formulation of effective treatments for SUDs.At present,the US Food and Drug Administration(FDA)has approved pharmacological treatments for alcohol,nicotine,and opioid use disorders(Vasiliu,2022);however,no such treatments have been authorized for SUDs in general,or specifically for stimulant use disorders,such as cocaine and methamphetamine addiction.Notably,the FDA has not approved any new drugs for SUD treatment in the past 40 years.

关键词： disorders treatment consequences

Multi-source heterogeneous data access management framework and key technologies for electric power Internet of Things

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Global Energy Interconnection 2024年第1期7卷 94-105页

作者： Pengtian Guo Kai Xiao xiaohui wang Daoxing Li China Electric Power Research Institute Co.Ltd. Beijing 100192P.R.China

The power Internet of Things(IoT)is a significant trend in technology and a requirement for national strategic development.With the deepening digital transformation of the power grid,China’s power system has initially built a power IoT architecture comprising a perception,network,and platform application layer.However,owing to the structural complexity of the power system,the construction of the power IoT continues to face problems such as complex access management of massive heterogeneous equipment,diverse IoT protocol access methods,high concurrency of network communications,and weak data security protection.To address these issues,this study optimizes the existing architecture of the power IoT and designs an integrated management framework for the access of multi-source heterogeneous data in the power IoT,comprising cloud,pipe,edge,and terminal parts.It further reviews and analyzes the key technologies involved in the power IoT,such as the unified management of the physical model,high concurrent access,multi-protocol access,multi-source heterogeneous data storage management,and data security control,to provide a more flexible,efficient,secure,and easy-to-use solution for multi-source heterogeneous data access in the power IoT.

关键词： Power Internet of Things Object model High concurrency access Zero trust mechanism Multi-source heterogeneous data

Configuration and Kinematics of a 3-DOF Generalized Spherical Parallel Mechanism for Ankle Rehabilitation

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Chinese Journal of Mechanical Engineering 2024年第1期37卷 176-188页

作者： Jianjun Zhang Shuai Yang Chenglei Liu xiaohui wang Shijie Guo School of Mechanical Engineering Hebei University of TechnologyTianjin 300401China Key Laboratory of Robot Perception and Human-Machine Fusion Tianjin 300401China

The kinematic equivalent model of an existing ankle-rehabilitation robot is inconsistent with the anatomical structure of the human ankle,which influences the rehabilitation effect.Therefore,this study equates the human ankle to the UR model and proposes a novel three degrees of freedom(3-DOF)generalized spherical parallel mechanism for ankle rehabilitation.The parallel mechanism has two spherical centers corresponding to the rotation centers of tibiotalar and subtalar joints.Using screw theory,the mobility of the parallel mechanism,which meets the requirements of the human ankle,is analyzed.The inverse kinematics are presented,and singularities are identified based on the Jacobian matrix.The workspaces of the parallel mechanism are obtained through the search method and compared with the motion range of the human ankle,which shows that the parallel mechanism can meet the motion demand of ankle rehabilitation.Additionally,based on the motion-force transmissibility,the performance atlases are plotted in the parameter optimal design space,and the optimum parameter is obtained according to the demands of practical applications.The results show that the parallel mechanism can meet the motion requirements of ankle rehabilitation and has excellent kinematic performance in its rehabilitation range,which provides a theoretical basis for the prototype design and experimental verification.

关键词： Ankle rehabilitation Parallel mechanism Kinematic analysis Parameter optimization

O-glycosylation in viruses:A sweet tango

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mLife 2024年第1期3卷 57-73页

作者： Annan Ming Jianxin Zhao Yihan Liu Yibo wang xiaohui wang Jing Li Leiliang Zhang Shandong Provincial Hospital Afiliated to Shandong First Medical University JinanChina Medical Science and Technology Innovation Center Shandong First Medical University&Shandong Academy of Medical SciencesJinanChina Bejing Key Laboratory of DNA Damage Response and College of Life Sciences Capital Normal UniversityBeijingChina Laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchunChina School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefeiChina Bejing National Laboratory for Molecular Sciences BeijingChina

O-glycosylation is an ancient yet underappreciated protein posttranslational modification,on which many bacteria and viruses heavily rely to perform critical biological functions involved in numerous infectious diseases or even cancer.But due to the innate complexity of O-glycosylation,research techniques have been limited to study its exact role in viral attachment and entry,assembly and exit,spreading in the host cells,and the innate and adaptive immunity of the host.Recently,the advent of many newly developed methodologies(e.g.,mass spectrometry,chemical biology tools,and molecular dynamics simulations)has renewed and rekindled the interest in viral-related O-glycosylation in both viral proteins and host cells,which is further fueled by the COVID-19 pandemic.In this review,we summarize recent advances in viral-related O-glycosylation,with a particular emphasis on the mucin-type O-linkedα-N-acetylgalactosamine(O-GalNAc)on viral proteins and the intracellular O-linkedβ-N-acetylglucosamine(O-GlcNAc)modifications on host proteins.We hope to provide valuable insights into the development of antiviral reagents or vaccines for better prevention or treatment of infectious diseases.

关键词： immune response O-GalNAc O-GlcNAc O-glycosylation virus

Microstructure,elastic/mechanical and thermal properties of CrTaO_(4):A new thermal barrier material?

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Journal of Advanced Ceramics 2024年第3期13卷 373-387页

作者： Shuang Zhang xiaohui wang Chao Zhang Huimin Xiang Yingwei Li Cheng Fang Mingliang Li Hailong wang Yanchun Zhou School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Civil Engineering Wuhan UniversityWuhan 430072China

CrTaO_(4)(or Cr_(0.5)Ta_(0.5)O_(2))has been unexpectedly found to play a decisive role in improving the oxidation resistance of Cr and Ta-containing refractory high-entropy alloys(RHEAs).This rarely encountered complex oxide can effectively prevent the outward diffusion of metal cations from the RHEAs.Moreover,the oxidation kinetics of CrTaO_(4)-forming RHEAs is comparable to that of the well-known oxidation resistant Cr_(2)O_(3)-and Al_(2)O_(3)-forming Ni-based superalloys.However,CrTaO_(4)has been ignored and its mechanical and thermal properties have yet to be studied.To fill this research gap and explore the untapped potential for its applications,here we report for the first time the microstructure,mechanical and thermal properties of CrTaO_(4)prepared by hot-press sintering of solid-state reaction synthesized powders.Using the HAADF and ABF-STEM techniques,rutile crystal structure was confirmed and short range ordering was directly observed.In addition,segregation of Ta and Cr was identified.Intriguingly,CrTaO_(4)exhibits elastic/mechanical properties similar to those of yttria stabilized zirconia(YSZ)with Young’s modulus,shear modulus,and bulk modulus of 268,107,and 181 GPa,respectively,and Vickers hardness,flexural strength,and fracture toughness of 12.2±0.44 GPa,142±14 MPa,and 1.87±0.074 MPa·m^(1/2).The analogous elastic/mechanical properties of CrTaO_(4)to those of YSZ has spurred inquiries to lucrative leverage it as a new thermal barrier material.The measured melting point of CrTaO_(4)is 2103±20 K.The anisotropic thermal expansion coefficients areα_(a)=(5.68±0.10)×10^(-6)K^(-1),α_(c)=(7.81±0.11)×10^(-6)K^(-1),with an average thermal expansion coefficient of(6.39±0.11)×10^(-6)K^(-1).The room temperature thermal conductivity of CrTaO_(4)is 1.31 W·m^(-1)·K^(-1)and declines to 0.66 W·m^(-1)·K^(-1)at 1473 K,which are lower than most of the currently well-known thermal barrier materials.From the perspective of matched thermal expansion coefficient,CrTaO_(4)pertains to an eligible thermal barrier material fo

关键词： microstructure synthesis thermal conductivity thermal expansion coefficient melting point CrTaO_(4) mechanical and thermal properties

Rate-limiting factors in hydrate decomposition through depressurization across various scales:A mini-review

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Chinese Journal of Chemical Engineering 2024年第3期67卷 206-219页

作者： Xian Sun Peng Xiao Qinfeng Shi Lingban wang Zhenbin Xu Yuhao Bu xiaohui wang Yifei Sun Changyu Sun Guangjin Chen State Key Laboratory of Heavy Oil Processing China University of Petroleum(Beijing)Beijing 102249China Jining University Jining 273115China

Natural gas hydrate is an energy resource for methane that has a carbon quantity twice more than all traditional fossil fuels combined.However,their practical application in the field has been limited due to the challenges of long-term preparation,high costs and associated risks.Experimental studies,on the other hand,offer a safe and cost-effective means of exploring the mechanisms of hydrate dissociation and optimizing exploitation conditions.Gas hydrate decomposition is a complicated process along with intrinsic kinetics,mass transfer and heat transfer,which are the influencing factors for hydrate decomposition rate.The identification of the rate-limiting factor for hydrate dissociation during depressurization varies with the scale of the reservoir,making it challenging to extrapolate findings from laboratory experiments to the actual exploitation.This review aims to summarize current knowledge of investigations on hydrate decomposition on the subject of the research scale(core scale,middle scale,large scale and field tests)and to analyze determining factors for decomposition rate,considering the various research scales and their associated influencing factors.

关键词： Gas hydrate Rate-limiting factors Research scale Depressurization Decomposition

Optimization of a Pipeline-Type Savonius Hydraulic Turbine

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Fluid Dynamics & Materials Processing 2024年第5期20卷 1123-1146页

作者： xiaohui wang Kai Zhang Xiaobang Bai Senchun Miao Zanxiu Wu Jicheng Li School of Energy and Power Engineering Lanzhou University of TechnologyLanzhou730050China Postdoctoral Station of Civil Engineering Lanzhou University of TechnologyLanzhou730050China Postdoctoral Research Station of Xinxiang Aviation Industry(Group)Co. Ltd.Xinxiang453000China Chongqing Pump Industry Co. Ltd.Chongqing404100China

This study focuses on a DN50 pipeline-type Savonius hydraulic turbine.The torque variation of the turbine in a rotation cycle is analyzed theoretically in the framework of the plane potential flow theory.Related numerical simulations show that the change in turbine torque is consistent with the theoretical analysis,with the main power zone and the secondary power zone exhibiting a positive torque.In contrast,the primary resistance zone and the secondary resistance zone are characterized by a negative torque.Analytical relationships between the turbine’s internal flow angleθ,the deflector’s inclination angleα0,and the coverage angleαof the power zone are introduced,and a method for calculating the optimal number of blades is proposed to maximize the power zone.Results are presented about performance tests conducted on five groups of hydraulic turbines with the blade number ranging from 3 to 7.Such results indicate that both the turbine’s recovery power and efficiency attain the highest values when the blade number is 4,which is in agreement with the number of blades calculated by the proposed method.Additionally,the study examines the effects of the flow rate on turbine parameters and the projected energy generation and cost savings for a specific pipeline configuration.

关键词： Savonius turbine blade number numerical simulation experimental study benefit prediction

Hydrolysis mechanism of YbB_(2)C_(2)and the microstructure of the carbon derived from the hydrolysis reaction

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Journal of Materials Science & Technology 2024年第4期171卷 209-221页

作者： Zhihui Li Hao Zhang Jixin Chen Jiemin wang xiaohui wang Jinxing Yang Chao Zhang Zerong Zhang Hongyang Liu Fei Huang Meishuan Li Fei Li Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China Shanghai Key Laboratory for High Temperature Materials and Precision Forming School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai 200240China

Carbide-derived carbon(CDC)materials have gained great attention due to the excellent properties for various potential applications.Here,graphite crystal is formed during a room-temperature hydrolysis pro-cess of layered compound YbB_(2)C_(2).The formation mechanism can be demonstrated by a YbB_(2)C_(2)molecular cell:Yb^(3+)acts as a cathode where H_(2)O molecule is reduced to H atom and OH^(−)ion,while(B_(2)C_(2))^(3−)acts as an anode where OH−ion is oxidized to O atom.Then,YbB_(2)C_(2)molecular cell begins to disintegrate,i.e.,Yb^(3+)ion,B and C atoms dissociate from the molecular cell.The as-produced C atoms combine to form graphite crystal.The initial graphite crystal is a cabbage-like microsphere,and then it gradually disintegrates and transforms into layered graphite.In addition,YbB_(6),Yb_(3)(OH)_(3)n(BO_(3))_((3-n))sol,hydrogen,hydrocarbons,and carbon oxides form simultaneously.Our method provides a general and inexpensive route to obtain carbide-derived graphite crystal.

关键词： Carbide-derived carbon YbB_(2)C_(2) Hydrolysis Molecular cell First-principles calculations