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Study on the interaction between volatile oil components and skin lipids based on molecular docking techniques

Digital Chinese Medicine 2024年第2期7卷 148-159页

作者： ren weishuo WULAN Tuya DAI Xingxing ZHANG Yingying JIA Mingyue FENG Minfang SHI Xinyuan School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing 102488China Key Laboratory for Production Process Control and Quality Evaluation of Traditional Chinese Medicine Beijing Municipal Science&Technology CommissionBeijing 102488China School of Life Sciences Beijing University of Chinese MedicineBeijing 100029China

Objective To analyze the interactions between different structural types of volatile oil compo-nents(VOCs)and skin lipid molecules;and investigate the mechanism of volatile oil in Chi-nese materia medica(VOCMM)as penetration *** In this study;210 different structural types of VOCs were selected from the VOCMM penetration enhancer database;and the molecular docking experiments were conducted with three main lipid molecules of skin:ceramide 2(CER2);cholesterol(CHL);and free fatty acid(FFA).Each VOC was docked individually with each lipid *** analysis was used to explore the relationship between the binding energy of VOCs and their molecular *** specific pathogen-free(SPF)Sprague Dawley(SD)rats were randomly divided in-to Control;Nootkatone;and 3-Butylidenephthalide groups for in vitro percutaneous experi-ments;with three rats in each *** donor pool solutions were 3%gastrodin;3%gas-trodin+3%nootkatone;and 3%gastrodin+3%3-butylidenephthalide;*** pen-etration enhancing effects of VOCs with higher binding energy were evaluated by comparing the 12-hour cumulative percutaneous absorption of gastrodin(Q12;µg/cm²).Results(i)Most of the VOCs were non-hydrogen bonded to the hydrophobic parts of CHL and FFA;and hydrogen bonded to the head group of *** them;sesquiterpene ox-ides showed the most pronounced binding affinity to *** VOCs with 2-4 rings(in-cluding carbon rings;benzene rings;and heterocycles)demonstrated stronger binding affini-ty for three skin lipid molecules compared with the VOCs without intramolecular rings(P<0.01).(ii)According to the cluster analysis;most of the VOCs that bond well to CER2 had 2-3 intramolecular *** non-oxygenated VOCs were bonded to CER2 in a hydrophobic *** oxygenated VOCs were mostly bonded to CER2 by hydrogen bonding.(iii)The results of Franz diffusion cell experiment showed that the Q12 of Control group was 260.60±25.09µg/cm2;and the transdermal absorption o

关键词： Chinese materia medica Volatile oil Stratum corneum lipids Transdermal penetration-enhancing effects Molecular docking Ceramide 2(CER2) Penetration enhancers

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Molecular dynamics simulations of helium transport through inorganic mineral nanopores

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Science China Earth Sciences 2025年第1期68卷 237-252页

作者： Dandan SONG Ping GUAN Chi ZHANG Jiahao ren School of Earth and Space Sciences Peking University

Helium transport through nanoscale inorganic mineral pores and pore throats is essential for its overall migration. To elucidate helium's transport dynamics within nanopores, we employed equilibrium and non-equilibrium molecular dynamics simulations to investigate helium's static self-diffusion and pressure-driven flow in quartz slit-shaped nanopores. We also introduced water and various gases, including hydrogen, methane, ethane, nitrogen, and carbon dioxide, into the nanopores to assess their influence on helium transport. Our findings indicate minimal helium adsorption on quartz pore surfaces. Under conditions where the pore size is less than 5 nm and the pressure under 10 MPa, environmental factors markedly influence helium diffusion. Large pore sizes, high temperatures, and low gas pressures enhance helium desorption and facilitate faster diffusion. We observed a positive correlation between helium flow velocity and factors such as pore size, pressure gradient, and surface smoothness of the pores. Notably, the presence of pore water and carrier gases in quartz nanopores, which diffuse more slowly than helium, tends to reduce helium surface adsorption and slow its diffusion. Among the carrier gases studied, nitrogen showed similar adsorption capacity, diffusivity, and stability to helium, while carbon dioxide displayed the highest adsorption capacity and the slowest diffusion rate, markedly differing from helium. Based on the simulation results, we concluded that water and carrier gases primarily function as transport mediums in helium migration, moving together with helium. Nitrogen, which shares similar properties with helium, effectively assists in this co-migration process. Conversely, carbon dioxide, due to its high adsorption capacity and slow diffusion, tends to be lost during co-migration. As a result, gas reservoirs with high nitrogen levels and low carbon dioxide levels are more likely to have higher helium concentrations. Additionally, the smaller por

关键词： Helium transport Slit nanopores Molecular dynamics simulations Diffusion Flow carriers

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Tailoring Light–Matter Interactions in Overcoupled Resonator for Biomolecule Recognition and Detection

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Nano-Micro Letters 2025年第1期17卷 262-280页

作者： Dongxiao Li Hong Zhou Zhihao ren Cheng Xu Chengkuo Lee Department of Electrical and Computer Engineering National University of SingaporeSingapore 117583Singapore Center for Intelligent Sensors and MEMS(CISM) National University of SingaporeSingapore 117608Singapore

Plasmonic nanoantennas provide unique opportunities for precise control of light–matter coupling in surface-enhanced infrared absorption(SEIRA)spectroscopy,but most of the resonant systems realized so far suffer from the obstacles of low sensitivity,narrow bandwidth,and asymmetric Fano resonance ***,we demonstrated an overcoupled resonator with a high plasmon-molecule coupling coefficient(μ)(OC-Hμresonator)by precisely controlling the radiation loss channel,the resonator-oscillator coupling channel,and the frequency detuning *** observed a strong dependence of the sensing performance on the coupling state,and demonstrated that OC-Hμresonator has excellent sensing properties of ultra-sensitive(7.25%nm^(−1)),ultra-broadband(3–10μm),and immune asymmetric Fano *** characteristics represent a breakthrough in SEIRA technology and lay the foundation for specific recognition of biomolecules,trace detection,and protein secondary structure analysis using a single array(array size is 100×100μm^(2)).In addition,with the assistance of machine learning,mixture classification,concentration prediction and spectral reconstruction were achieved with the highest accuracy of 100%.Finally,we demonstrated the potential of OC-Hμresonator for SARS-CoV-2 *** findings will promote the wider application of SEIRA technology,while providing new ideas for other enhanced spectroscopy technologies,quantum photonics and studying light–matter interactions.

关键词： Plasmonic nanoantennas Light-matter interaction Surface-enhanced infrared absorption Overcoupled Biosensing

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A Review on Thermal Management of Li-ion Battery:from Small-Scale Battery Module to Large-Scale Electrochemical Energy Storage Power Station

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Journal of Thermal Science 2025年第1期34卷 1-23页

作者： CHEN Zhifeng JIA Li YIN Liaofei DANG Chao ren Honglei ZHANG Zhiqiang Beijing Key Laboratory of Flow and Heat Transfer of Phase Changing in Micro and Small Scale School of MechanicalElectronic and Control EngineeringBeijing Jiaotong University

Li-ion battery is an essential component and energy storage unit for the evolution of electric vehicles and energy storage technology in the ***,in order to cope with the temperature sensitivity of Li-ion battery and maintain Li-ion battery safe operation,it is of great necessary to adopt an appropriate battery thermal management system(BTMS).In this paper,the current main BTM strategies and research hotspots were discussed from two aspects:small-scale battery module and large-scale electrochemical energy storage power station(EESPS).The practical application situation,advantages and disadvantages,and the future development trend of each heat dissipation method(air,liquid,PCM,heat pipe,hybrid cooling) were described in *** them,the air cooling and liquid cooling were reviewed in-depth based on the engineering *** PCM,heat pipe and hybrid cooling were reviewed extensively based on the latest *** research provides a comprehensive understanding for the BTMS in all scales.

关键词： battery thermal management cooling methods large-scale electrochemical energy storage power station small-scale battery module

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Iron-handling solute carrier SLC22A17 as a blood-brain barrier target after stroke

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Neural Regeneration Research 2025年第11期20卷 3207-3208页

作者： Xueqi ren Wenlu Li Key Laboratory of Neuropharmacology and Translational Medicine of Zhejiang Province School of Pharmaceutical SciencesZhejiang Chinese Medical UniversityHangzhouZhejiang ProvinceChina Neuroprotection Research Laboratories Departments of Radiology and NeurologyMassachusetts General HospitalHarvard Medical SchoolBostonMAUSA

The pathophysiology of ischemic stroke is complex and multifactorial,involving various forms of cell death such as apoptosis,autophagy,and necrosis.A recent study suggests that oxidative and inflammatory stress can induce ferroptosis,a specialized form of cell death characterized by the accumulation of lipid peroxides dependent on intracellular iron overload(Li and Jia,2023).

关键词： death specialized barrier

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Bearing Fault Diagnosis Based on the Markov Transition Field and SE-IShufflenetV2 Model

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Structural Durability & Health Monitoring 2025年第1期19卷 125-144页

作者： Chaozhi Cai Tiexin Xu Jianhua ren Yingfang Xue School of Mechanical and Equipment Engineering Hebei University of EngineeringHandan056038China

A bearing fault diagnosis method based on the Markov transitionﬁeld(MTF)and SEnet(SE)-IShufﬂenetV2 model is proposed in this paper due to the problems of complex working conditions,low fault diagnosis accuracy,and poor generalization of rolling ***,MTF is used to encode one-dimensional time series vibration sig-nals and convert them into time-dependent and unique two-dimensional feature ***,the generated two-dimensional dataset is fed into the SE-IShufﬂenetV2 model for training to achieve fault feature extraction and classiﬁ*** paper selects the bearing fault datasets from Case Western Reserve University and Paderborn University to experimentally verify the effectiveness and superiority of the proposed *** generalization performance of the proposed method is tested under the variable load condition and different signal-to-noise ratios(SNRs).The experimental results show that the average accuracy of the proposed method under different working conditions is 99.2%without adding *** accuracy under different working conditions from 0 to 1 HP is 100%.When the SNR is 0 dB,the average accuracy of the proposed method can still reach 98.7%under varying working ***,the bearing fault diagnosis method proposed in this paper is characterized by high accuracy,strong anti-noise ability,and ***,the proposed method can also overcome the inﬂuence of variable working conditions on diagnosis accuracy,providing method support for the accurate diagnosis of bearing faults under strong noise and variable working conditions.

关键词： Bearings Markov transitionﬁeld SE-IShufﬂenetV2

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Stochastic Augmented-Based Dual-Teaching for Semi-Supervised Medical Image Segmentation

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Computers, Materials & Continua 2025年第1期82卷 543-560页

作者： Hengyang Liu Yang Yuan Pengcheng ren Chengyun Song Fen Luo School of Computer Science and Engineering Chongqing University of TechnologyChongqing400054China College of Artificial Intelligence Chongqing Technology and Business UniversityChongqing400067China

Existing semi-supervisedmedical image segmentation algorithms use copy-paste data augmentation to correct the labeled-unlabeled data distribution ***,current copy-paste methods have three limitations:(1)training the model solely with copy-paste mixed pictures from labeled and unlabeled input loses a lot of labeled information;(2)low-quality pseudo-labels can cause confirmation bias in pseudo-supervised learning on unlabeled data;(3)the segmentation performance in low-contrast and local regions is less than *** design a Stochastic Augmentation-Based Dual-Teaching Auxiliary Training Strategy(SADT),which enhances feature diversity and learns high-quality features to overcome these *** be more precise,SADT trains the Student Network by using pseudo-label-based training from Teacher Network 1 and supervised learning with labeled data,which prevents the loss of rare labeled *** introduce a bi-directional copy-pastemask with progressive high-entropy filtering to reduce data distribution disparities and mitigate confirmation bias in *** the mixed images,Deep-Shallow Spatial Contrastive Learning(DSSCL)is proposed in the feature spaces of Teacher Network 2 and the Student Network to improve the segmentation capabilities in low-contrast and local *** this procedure,the features retrieved by the Student Network are subjected to a random feature perturbation *** two openly available datasets,extensive trials show that our proposed SADT performs much better than the state-ofthe-art semi-supervised medical segmentation *** only 10%of the labeled data for training,SADT was able to acquire a Dice score of 90.10%on the ACDC(Automatic Cardiac Diagnosis Challenge)dataset.

关键词： Semi-supervised medical image segmentation contrastive learning stochastic augmented

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Morphological Mechanism and Experimental Verification of Self-healing of Basalt-fiber Modified Water-soaked Asphalt

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Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 171-186页

作者： XIAO Minmin DONG Jinyong LI Chunyan GUO Xu ren Jianguo School of Urban Construction and Safety Engineering Shanghai Institute of TechnologyShanghai 201418China

This study investigates the mechanism of action of representative molecules of basalt fibers on the healing of water-soaked *** parameters,morphological characteristics,interfacial healing energy,and interfacial healing strength were analyzed using molecular dynamics and macroscopic tests under different time,temperature,and water conditions to evaluate the specific states and critical conditions involved in *** results indicate that basalt-fiber molecules can induce rearrangement and a combination of water-soaked asphalt at the healing *** groups with different bonding states increase the interfacial adsorption capacity of water-soaked *** interaction between basalt fiber molecules and water molecules leads to a"hoop"phenomenon,while aromatics-2 molecules exhibit a"ring band aggregation"*** former reduces the miscibility of water and asphalt molecules,while the latter causes slow diffusion of the ***,a micro-macro dual-scale comparison of interfacial healing strength was conducted at temperatures of 297.15 and 312.15 K to identify the strength transition point and critical temperature of 299.4 K during the self-healing process of basalt-fiber modified water-soaked asphalt.

关键词： water-soaked asphalt basalt-fibers self-healing properties moisture status molecular characterization

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An equivariant index theorem on R~n in the context of continuous fields of C*-algebras

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Science China Mathematics 2025年

作者： Baiying ren Hang Wang Zijing Wang Research Center for Operator Algebras School of Mathematical SciencesEast China Normal University

We prove an equivariant index theorem on the Euclidean space using a continuous field of C*-algebras. This generalizes the work of Elliott et al.（1996）, which is a special case of the algebraic index theorem by Nest and Tsygan （1995）. Using our formula, we see that the equivariant index of the Bott-Dirac operator on R2ncan be explicitly calculated.

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Future development research of 5G positioning in 3GPP standards

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The Journal of China Universities of Posts and Telecommunications 2025年

作者： Liu Wen ren Hailong Deng Zhongliang School of Electronic Engineering， Beijing University of Posts and Telecommunications

Since the release of the first version of the 5th Generation Mobile Networks (5G) standard， Release-15 (Rel-15)， in June 2018， the 3rd Generation Partnership Project (3GPP) made significant efforts in the field of indoor and outdoor wireless positioning. Notably， Release-16 augmented support for enhanced mobile broadband (eMBB) and ultra-reliable low-latency communication (uRLLC)， particularly within complex indoor settings. To further meet the diverse application needs of positioning scenarios， the 3GPP standards for Release-17 and Release-18 propose new enhancement measures to continuously provide more accurate positioning services. In this paper， the scholarly discourse on 5G positioning was critically examined， providing a systematic review of the 5G positioning standards as delineated in 3GPP's Release-16 and Release-17， and was extended the discussion to the anticipated enhancements in 5G Release-18， along with their underlying motivations. Through these discussions， this article not only a comprehensive perspective on the current development of 5G positioning technology was provided but also was offered forward-looking analysis and predictions for the evolution of positioning technology in the upcoming 3GPP Release-19 phase. Additionally， it serves as a reference for researchers interested in understanding the development of positioning within the standard framework in the field of 5G indoor positioning， which holds significant meaning for promoting research and application of 5G positioning technology.

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