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Accelerating Factor Xa inhibitor discovery with a de novo drug design pipeline

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Chinese Journal of Chemical Engineering 2024年第8期72卷 85-94页

作者： Yujing zhao Qilei Liu jian Du Qingwei Meng Liang Sun Lei Zhang State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian 116024China Ningbo Institute of Dalian University of Technology Ningbo 315016China Shenzhen Shuli Tech Co. LtdShenzhen 518126China Department of Physics City University of Hong KongTat Chee AvenueKowloonHong Kong SARChina

Small-molecule drugs are essential for maintaining human health. The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An optimization-based de novo drug design framework, Drug CAMD, that integrates a deep learning model with a mixed-integer nonlinear programming model is used for designing drug candidates. Within this framework, a virtual chemical library is specifically tailored to inhibit Factor Xa. To further filter and narrow down the lead compounds from the designed compounds, comprehensive approaches involving molecular docking,binding pose metadynamics(BPMD), binding free energy calculations, and enzyme activity inhibition analysis are utilized. To maximize efficiency in terms of time and resources, molecules for in vitro activity testing are initially selected from commercially available portions of customized virtual chemical libraries. In vitro studies assessing inhibitor activities have confirmed that the compound EN300-331859shows potential Factor Xa inhibition, with an IC_(50)value of 34.57 μmol·L^(-1). Through in silico molecular docking and BPMD, the most plausible binding pose for the EN300-331859-Factor Xa complex are identified. The estimated binding free energy values correlate well with the results obtained from biological assays. Consequently, EN300-331859 is identified as a novel and effective sub-micromolar inhibitor of Factor Xa.

关键词： Chemical product design Mathematical programming method Deep learning Binding affinity Factor Xa inhibitor

New model of linkage evolution for the transtensional fault systems in the Nanpu Sag of Bohai Bay Basin: Insight from seismic interpretation and analogue modelling

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Petroleum Science 2024年第4期21卷 2287-2310页

作者： Yu-Heng Wang Fu-Sheng Yu Bao-Yin zhao Ling-jian Meng College of Geosciences China University of Petroleum (Beijing) State Key Laboratory of Petroleum Resources and Prospecting China University of Petroleum (Beijing) Jidong Oilfield Company PetroChina Limited Company

The evolution of faults within the same stress field is frequently influenced by numerous factors,involving the reactivation of pre-existing structures, stress transmission through ductile detachment layers, and the growth, interaction, as well as linkage of new fault segments. This study analyses a complex multi-phase oblique extension fault system in the Nanpu Sag(NPS) of the Bohai Bay Basin(BBB),China. High-resolution three-dimensional(3D) seismic data and analogue modelling indicate that the oblique extensional reactivation of pre-existing structures governs the sequential arrangement of fault segments in the caprock, and they dip synthetically to the reactivated fault at depth. During the NW-SE extension in the Eocene, the predominant movement of the pre-existing fault is strike-slip. Subsequently,during the N-S extension since the Oligocene, inclined at *** the pre-existing fault, forming splay fault segments and ultimately creating large en-echelon arcuate faults linked by relay ramps. Using fault throw-distance(T-D) and laser scanning, we reconstructed the fault evolution model of oblique extension reactivation in the presence of a ductile detachment basement. Our study illustrates that the arcuate faults can be categorized into linear master fault segments controlled by pre-existing structures, bending splay faults in the termination zone, and normal fault segments responding to the regional stress *** interaction between faults occurs among normal faults and strike-slip faults, and the kinematic unification of the two fault systems is accomplished in the intersection zone. As the faults continue to evolve, the new fault segments tend to relinquish the control of pre-existing structures and concentrate more on the development of planar and continuous major faults. The ductile detachment layer significantly contributes to the uniform distribution of strain, resulting in narrow shear zones and discontinuous normal faults in its absence.

关键词： Analogue modelling Transtensional deformation Fault linkage Fault intersection zone Nanpu Sag of Bohai Bay basin

Distributed Cooperative Secondary Voltage Control in an Unbalanced Microgrid

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CSEE Journal of Power and Energy Systems 2024年第1期10卷 222-234页

作者： Xiangzhen Yang Haixi zhao Mengke Duan Yan Du Haining Wang jian Zhang School of Electrical Engineering and Automation Hefei University of TechnologyHefei 23009China

The negative-sequence reactive power-conductance(Q^(−)-G) droop control strategy is a conventional method to compensate for the output unbalanced voltages in an islanded ***, the conflict between unbalanced voltage compensation and negative-sequence reactive power sharing, caused bythe impedance mismatching of distribution lines and distributedgenerators, has not been solved only by Q^(−)-G droop *** this paper, a distributed cooperative secondary unbalancedvoltage control strategy is proposed to decrease the outputvoltage unbalance factor (VUF) of each droop-controlled DG,as well as to further enhance the negative-sequence reactivepower sharing effectiveness among DGs by properly shiftingup and down the Q^(−)-G droop characteristics of each *** algorithm for adaptive VUF weight coefficient is proposedto better suppress VUF under severe imbalance ***, a negative-sequence small-signal model of an MGunder an unbalanced condition, considering the communicationdelay time of the proposed SUVC, is established to analyze thesystem’s stability and transient performance under the influenceof some critical parameters. Finally, the effectiveness of theproposed strategy is validated by the simulation results froma real-time emulator of StarSim HIL.

关键词： Distributed cooperative control MG negativesequence reactive power starsim real-time platform time delay voltage unbalance compensation

Identification of Motor Nuclei in the Medulla Oblongata of Carp for Biological Control

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Journal of Bionic Engineering 2024年第2期21卷 842-851页

作者： Yang zhao Yong Peng Yudong wen Lingjun Han Yanhong Yan Xueying Dong Hui Zhang Zheng zhao Xiaoyue Liu School of Electrical Engineering Yanshan UniversityQinhuangdao066004China School of Mechanical Engineering Yanshan UniversityQinhuangdao066004China Key Laboratory of National Defense of Mechanical Structure and Material Science Under Extreme Conditions Yanshan UniversityQinhuangdao066004China Institute of Marine Science and Engineering Yanshan UniversityQinhuangdao066004China Shijiazhuang University Shijiazhuang050035China

Brain-controlled technology is the key technology in biological control,and the corresponding relationship between animal brain nuclei and motor behavior is the *** purpose of this study was to explore the motor nuclei of the medulla oblongata in *** carps were subjected to electrical stimulation and chemical stimulation experiments,respectively,in the water-free state,and the effective chemical stimulation sites were injected with the pontamine sky blue *** brain tissue sections were obtained by paraffin tissue section technology and the neutral red staining *** comparing the positions of the brain nuclei shown in earlier studies,the motor nerve nuclei in the medulla oblongata were *** brain electrode was implanted into the motor nucleus of the medulla oblongata,and the underwater control experiment and behavioral tests were carried out with different electrical stimulation *** results showed that the abducens nucleus(NVI)was the motor nucleus that controls the ipsilateral steering,and the facial nucleus(NVII)was the motor nucleus that controls the forward *** adjusting the stimulation voltage and the stimulation pulse number,the carp can be stably controlled to achieve a left–right steering motion of 30°–180°and a forward motion of more than 80 cm/*** study indicated that the quantitative control of the steering and forward behavior of the carp can be achieved by electrical stimulation of the NVI and NVII,which provided a certain experimental basis for the accurate control of the carp robot.

关键词： Biological control Carp Medulla oblongata motor nucleus Electrical stimulation technique Chemical stimulation technique

Visual test paper based on Au/δ-MnO_(2) hollow nanosphere oxidase-like activity regulation using hexavalent chromium as a smart switch

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Rare Metals 2024年第2期43卷 711-722页

作者： wen-Chang Zhuang Hai-Yue Zhang Zhen-Yang Chen wen-Jing Cheng Wei-Dan Na zhao Li Lin Tian School of Materials and Chemical Engineering Xuzhou University of TechnologyXuzhou221018China School of Chemistry and Environmental Science Yili Normal UniversityYining835000China

Paper-based sensing platform is a point of need analytical toolkit for safety ***,the sensitivity,specificity,and simplicity are still ***,we report a novel strategy(Au/δ-MnO_(2) hollow nanosphere and 3,3′,5,5′-tetramethylbenzidine(TMB)induced test strips for signal-on detection)that can be utilized for hexavalent chromium(Cr^(6+))***,Cr^(6+)(CrO_(4)^(2−)) as a smart switch can remarkably enhance the oxidase-like activity of Au/δ-MnO_(2) hollow *** presence of Cr^(6+) can regulate the surface electronic redistribution of Au/δ-MnO_(2) and adjust the geometric configuration,which leads to the improvement in oxidase-like activity of Au/δ-MnO_(2).As a proof-of-concept application,a visual paper-based sensing platform of Cr^(6+) along with quantitative analysis by the test strips was successfully *** paper-based sensing platform exhibits a linear range with excellent selectivity for other interfering substances and lower limit of detection of 0.09μmol·L^(−1),providing a promising toolkit at-home Cr^(6+) measurement and environmental monitoring.

关键词： Point of need Colorimetric biosensing platform Au/δ-MnO_(2) hollow nanosphere Test strip Cr^(6+)

A direct electrochemical biosensor for rapid glucose detection based on nitrogen-doped carbon nanocages

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Rare Metals 2024年第5期43卷 2184-2192页

作者： Lan-Lan Li Yu zhao Li-Jia Pan jian-Bin Xu Yi Shi College of Mechanical and Electrical Engineering Henan Agricultural UniversityZhengzhou 450002China School of Electronic Science and Engineering Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing210093China Department of Electronic Engineering The Chinese University of HongKongHongkong 999077China

Given the increasing number of diabetic patients,rapid and accurate detection of glucose in body fluids is *** study developed a direct electrochemical biosensor for glucose based on nitrogen-doped carbon nanocages(NCNCs).NCNCs possess a large specific surface area of 1395 m^(2)·g^(-1),a high N atomic content of 9.37%and good biocompatibility,which is favorable for enzyme loading and electron *** surface average concentration of electroactive glucose oxidase on NCNCs was 2.82×10^(-10)mol·cm^(-2).The NCNC-based direct electrochemical biosensor exhibited a high sensitivity of 13.7μA·(mmol·L^(-1))^(-1)·cm^(-2),rapid response time of 5 s and an impressive electron-transferrate constant(ks)of 1.87 s^(-1).Furthermore,we investigated an NCNC-based direct electron transfer(DET)biosensor for sweat glucose detection,which demonstrated tremendous promise for non-invasive wearable diabetes diagnosis.

关键词： Direct electron transfer(DET) Nitrogen-doped carbon nanocages(NCNCs) Glucose oxidase Biosensor

FaultMonitoring Strategy for PV System Based on I-V Feature Library

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Energy Engineering 2024年第3期121卷 643-660页

作者： Huaxing zhao Yanbo Che Gang wen Yijing Chen School of Electrical and Information Engineering Tianjin UniversityTianjin300000China State Grid Shuozhou Electric Power Supply Company Shuozhou036000China China Huaneng Clean Energy Research lnstitute Technology Co. Ltd.Beijing102209China

Long-term use in challenging natural conditions is possible for photovoltaic modules,which are extremely prone to *** to diagnose and address faults in Photovoltaic(PV)power systems in a timely manner can cause permanent damage to PV modules and,in more serious cases,***,research into photovoltaic module defect detection techniques is crucial for the growth of the photovoltaic sector as well as for maintaining national economic prosperity and ensuring public *** the drawbacks of the current real-time and historical data-based methods for monitoring distributed PV systems,this paper proposes a method for monitoring PV systems at the module or string level that can be achieved by monitoring only electrical *** approach doesn’t need a lot of tests to get the operational data of PV modules beforehand and only requires theoretical feature libraries of PV modules through panel parameter *** present operating conditions and the open-circuit and short-circuit faults can be precisely identified by comparing the observed open-circuit voltage and short-circuit current with the corresponding data in the theoretical feature *** that,by comparing the measured maximum power point voltage and current with the corresponding data in the theoretical feature library through the threshold method,aging and shadowing faults can be accurately *** testing was done to see whether the suggested method was *** results show that the proposed technique is able to diagnose open-circuit faults,short-circuit faults,aging faults,and shadowing faults with shadow occlusion above 20%.

关键词： PV system lambert W function threshold method

Visual and portable detection of metronidazole realized by metal-organic framework flexible sensor and smartphone scanning

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Chinese Chemical Letters 2024年第10期35卷 526-530页

作者： Xiangshuai Li jian zhao Li Luo Zhuohao Jiao Ying Shi Shengli Hou Bin zhao Department of Chemistry Key Laboratory of Advanced Energy Materials Chemistry Renewable Energy Conversion and Storage Center (RECAST) Nankai University

Metronidazole （MNZ） is a type of antibiotic that can help people and animals cure bacterial in fections,however,abuse of MNZ has posed a threat to human ***,portable and vi sual detection of MNZ is meaningful for food safety and rational administration of drugs,bu full of ***,a porous three-dimensional Tb-based metal-organic framework (MOF{（CH3）2NH2·[Tb5（TDA）8（H2O）2]·6DMF·2C2H5OH}_n（TDA-Tb） with good solvent and p H stabilities was pre pared,and the framework possesses one-dimensional channels with a diameter of 12 A along the c-axis Experiment results suggest that the synthesized TDA-Tb can selectively and sensitively detect MNZ in water,and the limit of detection （LOD） is as low as 4.1×10-7mol/***,a flexible sensor TDA Tb-M was also constructed by incorporating TDA-Tb into membrane materials for convenient *** the TDA-Tb-M firstly realized portable and visual detection of MNZ through smartphone scanning,which may inspire more probes with wide application ranges.

关键词： Antibiotic Lanthanide Luminescence Metal-organic framework Sensor

Quantitative characterizations of anisotropic dynamic properties in organic-rich shale with different kerogen content

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Petroleum Science 2024年第2期21卷 855-865页

作者： jian-Yong Xie Yan-Ping Fang Xing-Hua Wu jian'er zhao Jun-Cheng Dai Jun-Xing Cao Ji-Xin Deng State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Chengdu University of TechnologyChengdu610059SichuanChina Key Lab of Earth Exploration&Information Techniques of Ministry of Education Geophysical InstituteChengdu University of TechnologyChengdu610059SichuanChina PetroChina Southwest Oil&Gasfield Company Chengdu610017SichuanChina

Understanding the quantitative responses of anisotropic dynamic properties in organic-rich shale with different kerogen content(KC)is of great significance in hydrocarbon exploration and *** controlled experiments with a single variable is challenging for natural shales due to their high variations in components,diagenesis conditions,or pore *** employed the hot-pressing technique to construct 11 well-controlled artificial shale with varying *** artificial shale samples were successive machined into prismatic shape for ultrasonic measurements along different *** revealed bedding perpendicular P-wave velocities are more sensitive to the increasing KC than bedding paralleling velocities due to the preferential alignments of *** elastic stiffnesses except C_(13)are generally decreasing with the increasing KC,the variation of C_(1) and C_(33)on kerogen content are more sensitive than those of C_(44)and C_(66).Apparent dynamic mechanical parameters(v and E)were found to have linear correlation with the true ones from complete anisotropic equations independent of KC,which hold value towards the interpretation of well logs consistently across formations,Anisotropic mechanical parameters(ΔE and brittlenessΔB)tend to decrease with the reducing KC,withΔB showing great sensitivity to KC *** the range of low KC(10%)shale,compilation of data from natural organic rich-shales globally verified the similar systematic relationships that can be empirically used to predict the fraction of KC in shales.

关键词： Elastic properties Organic shale Anisotropy Kerogen content Physical modeling