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

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

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Single-atom sites regulation by the second-shell doping for efficient electrochemical CO_(2.reduction

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Chinese Chemical Letters 2024年第9期35卷 360-363页

作者： Qian-Qian Tang Li-Fang Feng Zhi-Peng Li shi-Hao Wu Long-Shuai Zhang Qing sun Mei-Feng Wu {2.-Ping Zou Key Laboratory of jiangxi Province for Persistent Pollutants Control and Resources Recycle Nanchang Hangkong UniversityNanchang 330063China National-Local Joint Engineering Research Center of Heavy Metals Pollutants Control and Resource Utilization Nanchang Hangkong UniversityNanchang 330063China

Nitrogen-doped carbon loaded single-atom catalysts(SACs)are promising candidates for electrocatalytic conversion of CO_(2.into high-valuable chemicals,and the modification of catalysts by heteroatom-doping strategy is an effective approach to enhance the CO_(2.reduction ***,the large difference exists in atomic radius between nitrogen atoms and the doped heteroatoms may lead to the poor stability of active *** this study,we have synthesized a Ni single atom catalyst with S doping at the secondshell on the ultrathin carbon nanosheets support(Ni-N_(4)-SC)by solid-phase *** S atom in the second-shell contributes to the higher efficiency of CO_(2.conversion at lower potentials while the Ni-N_(4)-SC can be more *** experimental results and theoretical calculations indicate that the S atom in second-shell breaks the uniform charge distribution and reduces the free energy of hydrogenation,which can increase the adsorption of CO_(2.,accelerate charge transfer,and reduce the reaction energy *** work reveals the close relation{2.p between the second-shell and the electrocatalytic activity of single atom sites,which also provides a new perspective to design efficient single atom catalysts.

关键词： Single-atom catalyst Heteroatom-doping Second shell CO_(2.electroreduction Electronic structure regulation

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Nano-Au-decorated hierarchical porous cobalt sulfide derived from ZIF-67 toward optimized oxygen evolution catalysis:Important roles of microstructures and electronic modulation

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Carbon energy 2024年第5期6卷 1-14页

作者： Hongyu Gong Guanliang sun Wenhua shi Dongwei Li Xiangjun Zheng Huan shi Xiu Liang Ruizhi Yang Changzhou Yuan Department of New energy Materials School of Environmental and Chemical EngineeringJiangsu University of Science and TechnologyZhenjiangJiangsuChina Advanced Materials Institute Qilu University of Technology(Shandong Academy of Sciences)JinanShandongChina Shandong Saikesaisi Hydrogen energy Co. Ltd.JinanShandongChina Department of Materials Science and Engineering School of Materials Science&EngineeringUniversity of JinanJinanShandongChina Department of New energy Science and Engineering College of EnergySoochow Institute for Energy and Materials InnovationsSoochow UniversitySuzhouJiangsuChina

Enhancing both the number of active sites available and the intrinsic activity of Co-based electrocatalysts simultaneously is a desirable ***,a ZIF-67-derived hierarchical porous cobalt sulfide decorated by Au nanoparticles(NPs)(denoted as HP-Au@CoxSy@ZIF-67)hybrid is synthesized by low-temperature sulfuration *** well-defined macroporous-mesoporous-microporous structure is obtained based on the combination of polystyrene spheres,as-formed CoxSy nanosheets,and ZIF-67 *** novel three-dimensional hierarchical structure significantly enlarges the three-phase interfaces,accelerating the mass transfer and exposing the active centers for oxygen evolution *** electronic structure of Co is modulated by Au through charge transfer,and a series of experiments,together with theoretical analysis,is performed to ascertain the electronic modulation of Co by ***,HP-Au@CoxSy@ZIF-67 catalysts with different amounts of Au were synthesized,wherein Au and NaBH4 reductant result in an interesting“competition effect”to regulate the relative ratio of Co^(2.)/Co^(3+),and moderate Au assists the electrochemical performance to reach the highest ***,the optimized HP-Au@CoxSy@ZIF-67 exhibits a low overpotential of 340 mV at 10 mA cm^(-2.and a Tafel slope of 42.mV dec-1 for OER in 0.1 M aqueous KOH,enabling efficient water splitting and Zn-air battery *** work here highlights the pivotal roles of both microstructural and electronic modulation in enhancing electrocatalytic activity and presents a feasible strategy for designing and optimizing advanced electrocatalysts.

关键词： Au nanoparticles cobalt sulfide electronic modulation hierarchical porous structure oxygen evolution reaction

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Hydrogen production from hydrolysis of NaBH_(4) solution over Co-Fe-B@g-C_(3)N_(4)/NF thin film catalyst

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Rare Metals 2024年第6期43卷 2648-2659页

作者： Yan Wang Jia-Xin Ma jian Ren Di Zhang Feng-Yan Xu Ke Zhang Zhong-Qiu Cao Qiu-Ju sun Guo-De Li {2.-Wei Wu Hong-Hui Chen College of Chemistry and Chemical Engineering Shenyang Normal UniversityShenyang 110034China Experimental Center Shenyang Normal UniversityShenyang 110034China Hunan Shande energy Storage New Materials Research Institute Limited Company Changde 415000China

In this study,the double loaded Co-Fe-B@g-C_(3)N_(4)/NF(NF:Ni foam)thin film catalysts were prepared for the first time via chemical deposition method at room *** optimizing the reducing agent concentration to 0.9 mol·L^(-1),the as-obtained Co-Fe-B@g-C_(3)N_(4)/NF exhibited the twisted ribbon structure with more distinct three-dimensional hierarchy and the smaller particle size,showing the good catalytic property for the hydrolysis of NaBH_(4)*** H_(2.generation rate of Co-Fe-B@g-C_(3)N_(4)/NF and binary Co-B@g-C_(3)N_(4)/NF under visible light irradiation surpassed the value under natural *** apparent activation energy of Co-Fe-B@g-C_(3)N_(4)/NF(45.0 kJ·mol^(-1))under visible light irradiation was obviously reduced when compared with the natural condition(48.4 kJ·mol^(-1))and binary Co-B@g-C_(3)N_(4)/NF(60.6 kJ·mol^(-1))under visible light ***,the catalytic performance of the optimized Co-Fe-B@g-C_(3)N_(4)/NF thin film catalyst was superior to most of the reported non-noble metal and even noble metal ***,it illustrated that the catalytic H_(2.production performance of Co-Fe-B@g-C_(3)N_(4)/NF thin film was distinctly improved after the introduction of light and multicomponent recombination.

关键词： Sodium borohydride Co-Fe-B@g-C_(3)N_(4)/NF catalyst Chemical deposition Hydrogen production

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Coordinated Frequency Control for Isolated Power Systems with High Penetration of DFIG-Based Wind Power

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CSEE Journal of Power and energy Systems 2024年第4期10卷 1399-1414页

作者： Xin Ding Wei Lin jian Xu Yuanzhang sun Liangzhong Yao Beilin Mao school of Electrical Engineering and Automation Wuhan UniversityWuhan 430072China Department of Electrical Engineering and Computer Science Case Western Reserve UniversityClevelandOH 44106 USA

This paper proposes a coordinated frequency control scheme for emergency frequency regulation of isolated power systems with a high penetration of wind *** proposed frequency control strategy is based on the novel nonlinear regulator theory,which takes advantage of nonlinearity of doubly fed induction generators(DFIGs)and generators to regulate the frequency of the power *** deviations and power imbalances are used to design nonlinear feedback controllers that achieve the reserve power distribution between generators and DFIGs,in various wind speed *** effectiveness and dynamic performance of the proposed nonlinear coordinated frequency control method are validated through simulations in an actual isolated power grid.

关键词： Frequency control isolated power systems nonlinear feedback nonlinear regulator theory wind power

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A novel thermally-stable single-phase phosphor Ca_(2.InTaO_(6):Dy^(3+)for NUV-excited white LEDs

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Journal of Rare Earths 2024年第10期42卷 1855-1864页

作者： jian Hu Ruirui Cui Jun Zhang Peng Linghu Youzhen shi Xiang Guo Key Laboratory of Micro-Nano-Electronics and Software Technology of Guizhou Province College of Big Data and Information EngineeringGuizhou UniversityGuiyang550025China College of Computer and Information Engineering Guizhou University of CommerceGuiyang550014China

The work focuses on the utilization of the conventional solid-state sintering procedure to synthesize white phosphors Ca_(2.InTaO_(6):xDy^(3+)(0.02.x≤0.12..Utilizing X-ray diffraction,the phase structure of samples was examined,and the crystal structure was refined using the Rietveld method.A scanning electron microscope was used to analyze the microstructure of ***-principles calculations confirm that the indirect bandgap of Ca_(2.InTaO_(6)is 3.786 eV,The luminous properties and energy transfer mechanism of Ca_(2.InTaO_(6):xDy^(3+)were studied using photoluminescence ***^(4)F_(9/2.→^(6)H_(13/2.transition of Dy^(3+)ions is responsible for the greatest emission peak,which was measured at 575 *** to research,the lifespan falls as the concentration of Dy^(3+)doping amount rises because of frequent interaction and ene rgy transfer between Dy^(3+)*** correlated color temperature of the WLEDs packaged with Ca_(2.InTaO_(6):0.08Dy^(3+)is 4677 K and CIE 1931 chromaticity coordinates are(0.3578,0.3831).Meantime,the phosphor also shows outstanding te mperature stability property,which maintains 83.8%of its initial emission intensity at 450 K(activation energy of 0.1467 eV).The W-LEDs retain their performance for 100 min when powered at 3.4 V voltage and 600 mA current,demonstrating the packed W-LEDs'sustaine d operation at high temperatures.

关键词： Ca_(2.InTaO_(6):Dy^(3+)phosphors Thermal stability Photoluminescence W-LEDs Thermal imaging Rare earths

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Trend of Storm Surge Induced by Typical Landfall Super Typhoons During 1975–2.2. in the Eastern china Sea

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Journal of Ocean university of china 2024年第2期23卷 277-286页

作者： LUO Feng WANG Yi TAO Aifeng shi jian WANG Yongzhi ZHANG Chi College of Harbour Coastal and Offshore EngineeringHohai UniversityNanjing 210098China Nantong Ocean and Coastal Engineering Research Institute Hohai UniversityNantong 226000China Key Laboratory of Ministry of Education for Coastal Disaster and Protection Hohai UniversityNanjing 210098China College of Meteorology and Oceanography National University of Defense TechnologyChangsha 410073China The First Institute of Oceanography MNRQingdao 266061China

Climate change affects the activity of global and regional tropical cyclones(TCs).Among all TCs,typical super typhoons(STYs)are particularly devastating because they maintain their intensity when landing on the coast and thus cause casualties,economic losses,and environmental *** a 3D tidal model,we reconstructed the typhoon(TY)wind field to simulate the storm surge induced by typical *** TY activity was then analyzed using historical *** showed a downtrend of varying degrees in the annual frequency of STYs and TCs in the Western North Pacific(WNP)Basin,with a significant trend change observed for TCs from 1949 to 2.2..A large difference in the interannual change in frequency was found between STYs and TCs in the WNP and Eastern china Sea(ECS).Along the coast of EC,the frequency of landfall TCs showed a weak downtrend,and the typical STYs showed reverse micro growth with peak activity in ***,Fu{2.,and Taiwan were highly vulnerable to the frontal hits of typical *** by climate change,the average lifetime maximum intensity(LMI)locations and landfall locations of typical STYs in the ECS basin showed a significant poleward migration *** addition,the annual average LMI and accumulated cyclone energy showed an uptrend,indicating the increasing severity of the disaster *** by the typical STY activity in the ECS,the maximum storm surge area also showed poleward migration,and the coast of North china faced potential growth in high storm surge risks.

关键词： storm surge super typhoons tropical cyclones eastern china Sea poleward migration

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Progress and perspective on rechargeable magnesium-ion batteries

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Science china Chemistry 2024年第1期67卷 214-246页

作者： Guixin Wang Zhechen Wang Hucheng shi Aobing Du Mingliang sun Guanglei Cui school of Materials Science and Engineering Ocean University of ChinaQingdao 266100China Qingdao Industrial energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101China

Current electrochemical energy storage technology has evolved a variety of rechargeable battery ***,the resource shortage of raw materials in commercially available lithium-ion batteries has attracted widespread *** requirements to meet resourcefulness,sustainability,safety,and high energy density have motivated the development of rechargeable magnesium-ion batteries(RMBs).Although RMBs have made significant progress so far,there are still many obstacles to practical *** systematically summarize the significant progress and the latest research on RMBs,including Mg^(2.)-conducting electrolytes,Mg^(2.)-storage cathodes,and Mg-based *** this review,we mainly introduce the properties and features of various Mg^(2.)-conductive electrolytes,the mainstream cathode materials,and their respective Mg^(2.)-storage mechanisms,as well as the Mg metal(or alloy)anodes and the corresponding modification ***,the future directions in various key components for RMBs are highlighted.

关键词： rechargable magenisum-ion batteries electrolytes cathodes anodes

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Hybrid Model of Power Transformer Fault Classification Using C-set and MFCM – MCSVM

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CSEE Journal of Power and energy Systems 2024年第2期10卷 672-685页

作者： Ali Abdo Hongshun Liu Yousif Mahmoud Hongru Zhang Ying sun Qingquan Li jian Guo Shandong Provincial Key Laboratory of UHV Transmission Technology and Equipment School of Electrical EngineeringShandong UniversityJinan 250061China

This paper aims to increase the diagnosis accuracy of the fault classification of power transformers by introducing a new off-line hybrid model based on a combination subset of the et method(C-set)&modified fuzzy C-mean algorithm(MFCM)and the optimizable multiclass-SVM(MCSVM).The innovation in this paper is shown in terms of solving the predicaments of outliers,boundary proportion,and unequal data existing in both traditional and intelligence *** into consideration the closeness of dissolved gas analysis(DGA)data,the C-set method is implemented to subset the DGA data samples based on their type of faults within unrepeated ***,the MFCM is used for removing outliers from DGA samples by combining highly similar data for every subset within the same cluster to obtain the optimized training data(OTD)*** is also used to minimize dimensionality of DGA samples and the uncertainty of transformer condition *** that,the optimized MCSVM is trained by using the(OTD).The proposed model diagnosis accuracy is 93.3%.The obtained results indicate that our model significantly improves the fault identification accuracy in power transformers when compared with other conventional and intelligence models.

关键词： Combination subset of set(C-set)method modified fuzzy C-means(MFCM) optimizable multiclass-SVM(MCSVM) optimized training data(OTD)

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Modulation of d-orbital to realize enriched electronic cobalt sites in cobalt sulfide for enhanced hydrogen evolution in electrocatalytic water/seawater splitting

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Rare Metals 2024年第2期43卷 511-521页

作者： jian-Peng sun Yu Zheng Zi-Sheng Zhang Xiang-Chao Meng Zi-Zhen Li Key Laboratory of Marine Chemistry Theory and Technology(Ministry of Education) College of Chemistry and Chemical EngineeringOcean University of ChinaQingdao266100China Shanxi Institute of energy Taiyuan030600China Department of Chemical and Biological Engineering Faculty of EngineeringUniversity of OttawaOttawaONK1N6 N5Canada

Herein,a novel single-atomic Pt doping and interface-rich CoS/Co(OH)_(2.(Pt-CoS/Co(OH)_(2./C)electrocatalyst has been successfully *** from precise regulation of d-orbital electronic structure modulation on Co site,Pt-CoS/Co(OH)_(2./C exhibited remarkable HER activity and high stability for hydrogen evolution in splitting both water(73 mV@10 mA·cm^(−2.) and seawater(87 mV@10 mA·cm^(−2.).Notably,atomic Pt doping was introduced into CoS/Co(OH)_(2.,which could produce local unbalanced Coulombic force and significantly increased the number of S vacancies,and then expose abundant Co ***,Co(OH)_(2. in Pt-CoS/Co(OH)_(2./C could act as the adsorption sites for H_(2.O in hydrogen evolution reaction *** functional theory results also proved that atomic Pt doping,S vacancies and Co(OH)_(2. coupling could result in the formation of enriched electronic Co sites and optimize d_(z2. orbital electronic structure,and then realize the depth upward shift of d-band center and enhance the adsorption of H*on Co sites.

关键词： Electrocatalysts Hydrogen evolution reaction Pt-CoS/Co(OH)_(2. d-band center Electronic structure Water/seawater electrolysis

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