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High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys 被引量:1
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作者 Yaowei Wang Tian Xie +4 位作者 Qingli Tang Mingxu Wang Tao Ying Hong Zhu Xiaoqin Zeng 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2024年第4期1406-1418,共13页
Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further application.In this work,to avoid the time-consuming and laborious experi... Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further application.In this work,to avoid the time-consuming and laborious experiment trial,a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics,from both the thermodynamic and kinetic perspectives.The stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly identified.Then,the hydrogen adsorption energies on the surfaces of these Mg intermetallics are calculated,and the corrosion exchange current density is further calculated by a hydrogen evolution reaction(HER)kinetic model.Several intermetallics,e.g.Y_(3)Mg,Y_(2)Mg and La_(5)Mg,are identified to be promising intermetallics which might effectively hinder the cathodic HER.Furthermore,machine learning(ML)models are developed to predict Mg intermetallics with proper hydrogen adsorption energy employing work function(W_(f))and weighted first ionization energy(WFIE).The generalization of the ML models is tested on five new binary Mg intermetallics with the average root mean square error(RMSE)of 0.11 eV.This study not only predicts some promising binary Mg intermetallics which may suppress the galvanic corrosion,but also provides a high-throughput screening strategy and ML models for the design of corrosion-resistant alloy,which can be extended to ternary Mg alloys or other alloy systems. 展开更多
关键词 Mg intermetallics Corrosion property high-throughput Density functional theory Machine learning
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From the perspective of experimental practice: High-throughput computational screening in photocatalysis
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作者 Yunxuan Zhao Junyu Gao +2 位作者 Xuanang Bian Han Tang Tierui Zhang 《Green Energy & Environment》 SCIE EI CAS CSCD 2024年第1期1-6,共6页
Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is... Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors. 展开更多
关键词 PHOTOCATALYSIS high-throughput computational screening PHOTOCATALYST Theoretical simulations Experiments
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Development of a High-throughput Sequencing Platform for Detection of Viral Encephalitis Pathogens Based on Amplicon Sequencing
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作者 ZHANG Ya Li SU Wen Zhe +16 位作者 WANG Rui Chen LI Yan ZHANG Jun Feng LIU Sheng Hui HU Dan He XU Chong Xiao YIN Jia Yu YIN Qi Kai HE Ying LI Fan FU Shi Hong NIE Kai LIANG Guo Dong TAO Yong XU Song Tao MA Chao Feng WANG Huan Yu 《Biomedical and Environmental Sciences》 SCIE CAS CSCD 2024年第3期294-302,共9页
Objective Viral encephalitis is an infectious disease severely affecting human health.It is caused by a wide variety of viral pathogens,including herpes viruses,flaviviruses,enteroviruses,and other viruses.The laborat... Objective Viral encephalitis is an infectious disease severely affecting human health.It is caused by a wide variety of viral pathogens,including herpes viruses,flaviviruses,enteroviruses,and other viruses.The laboratory diagnosis of viral encephalitis is a worldwide challenge.Recently,high-throughput sequencing technology has provided new tools for diagnosing central nervous system infections.Thus,In this study,we established a multipathogen detection platform for viral encephalitis based on amplicon sequencing.Methods We designed nine pairs of specific polymerase chain reaction(PCR)primers for the 12 viruses by reviewing the relevant literature.The detection ability of the primers was verified by software simulation and the detection of known positive samples.Amplicon sequencing was used to validate the samples,and consistency was compared with Sanger sequencing.Results The results showed that the target sequences of various pathogens were obtained at a coverage depth level greater than 20×,and the sequence lengths were consistent with the sizes of the predicted amplicons.The sequences were verified using the National Center for Biotechnology Information BLAST,and all results were consistent with the results of Sanger sequencing.Conclusion Amplicon-based high-throughput sequencing technology is feasible as a supplementary method for the pathogenic detection of viral encephalitis.It is also a useful tool for the high-volume screening of clinical samples. 展开更多
关键词 Viral encephalitis Amplicon sequencing high-throughput sequencing Multipathogen detection
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High-throughput microfluidic production of carbon capture microcapsules:fundamentals,applications,and perspectives
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作者 Xiangdong Liu Wei Gao +2 位作者 Yue Lu Liangyu Wu Yongping Chen 《International Journal of Extreme Manufacturing》 SCIE EI CAS CSCD 2024年第3期330-361,共32页
In the last three decades,carbon dioxide(CO_(2)) emissions have shown a significant increase from various sources.To address this pressing issue,the importance of reducing CO_(2) emissions has grown,leading to increas... In the last three decades,carbon dioxide(CO_(2)) emissions have shown a significant increase from various sources.To address this pressing issue,the importance of reducing CO_(2) emissions has grown,leading to increased attention toward carbon capture,utilization,and storage strategies.Among these strategies,monodisperse microcapsules,produced by using droplet microfluidics,have emerged as promising tools for carbon capture,offering a potential solution to mitigate CO_(2) emissions.However,the limited yield of microcapsules due to the inherent low flow rate in droplet microfluidics remains a challenge.In this comprehensive review,the high-throughput production of carbon capture microcapsules using droplet microfluidics is focused on.Specifically,the detailed insights into microfluidic chip fabrication technologies,the microfluidic generation of emulsion droplets,along with the associated hydrodynamic considerations,and the generation of carbon capture microcapsules through droplet microfluidics are provided.This review highlights the substantial potential of droplet microfluidics as a promising technique for large-scale carbon capture microcapsule production,which could play a significant role in achieving carbon neutralization and emission reduction goals. 展开更多
关键词 carbon capture MICROCAPSULES droplet microfluidic high-throughput production carbon neutralization
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Integrating artificial intelligence and high-throughput phenotyping for crop improvement
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作者 Mansoor Sheikh Farooq Iqra +3 位作者 Hamadani Ambreen Kumar A Pravin Manzoor Ikra Yong Suk Chung 《Journal of Integrative Agriculture》 SCIE CAS CSCD 2024年第6期1787-1802,共16页
Crop improvement is crucial for addressing the global challenges of food security and sustainable agriculture.Recent advancements in high-throughput phenotyping(HTP)technologies and artificial intelligence(AI)have rev... Crop improvement is crucial for addressing the global challenges of food security and sustainable agriculture.Recent advancements in high-throughput phenotyping(HTP)technologies and artificial intelligence(AI)have revolutionized the field,enabling rapid and accurate assessment of crop traits on a large scale.The integration of AI and machine learning algorithms with HTP data has unlocked new opportunities for crop improvement.AI algorithms can analyze and interpret large datasets,and extract meaningful patterns and correlations between phenotypic traits and genetic factors.These technologies have the potential to revolutionize plant breeding programs by providing breeders with efficient and accurate tools for trait selection,thereby reducing the time and cost required for variety development.However,further research and collaboration are needed to overcome the existing challenges and fully unlock the power of HTP and AI in crop improvement.By leveraging AI algorithms,researchers can efficiently analyze phenotypic data,uncover complex patterns,and establish predictive models that enable precise trait selection and crop breeding.The aim of this review is to explore the transformative potential of integrating HTP and AI in crop improvement.This review will encompass an in-depth analysis of recent advances and applications,highlighting the numerous benefits and challenges associated with HTP and AI. 展开更多
关键词 artificial intelligence crop improvement data analysis high-throughput phenotyping machine learning precision agriculture trait selection
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High-throughput calculation-based rational design of Fe-doped MoS_(2) nanosheets for electrocatalytic p H-universal overall water splitting
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作者 Guangtong Hai Xiangdong Xue +3 位作者 Zhenyu Wu Canyang Zhang Xin Liu Xiubing Huang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第4期194-202,共9页
Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheet... Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs. 展开更多
关键词 high-throughput calculation Overall water splitting Single atom doped catalyst Molybdenum disulfide nanosheet
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High-throughput computational screening and in vitro evaluation identifies 5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione(C3),as a novel EGFR—HER2 dual inhibitor in gastric tumors
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作者 MESFER AL SHAHRANI REEM GAHTANI +5 位作者 MOHAMMAD ABOHASSAN MOHAMMAD ALSHAHRANI YASSER ALRAEY AYED DERA MOHAMMAD RAJEH ASIRI PRASANNA RAJAGOPALAN 《Oncology Research》 SCIE 2024年第2期251-259,共9页
Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due ... Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due to the intra-tumoral heterogeneity and concomitant genetic mutations.Hence,dual inhibition strategies are recommended to increase potency and reduce cytotoxicity.In this study,we have conducted computational high-throughput screening of the ChemBridge library followed by in vitro assays and identified novel selective inhibitors that have a dual impediment of EGFR/HER2 kinase activities.Diversity-based High-throughput Virtual Screening(D-HTVS)was used to screen the whole ChemBridge small molecular library against EGFR and HER2.The atomistic molecular dynamic simulation was conducted to understand the dynamics and stability of the protein-ligand complexes.EGFR/HER2 kinase enzymes,KATOIII,and Snu-5 cells were used for in vitro validations.The atomistic Molecular Dynamics simulations followed by solvent-based Gibbs binding free energy calculation of top molecules,identified compound C3(5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione)to have a good affinity for both EGFR and HER2.The predicted compound,C3,was promising with better binding energy,good binding pose,and optimum interactions with the EGFR and HER2 residues.C3 inhibited EGFR and HER2 kinases with IC50 values of 37.24 and 45.83 nM,respectively.The GI50 values of C3 to inhibit KATOIII and Snu-5 cells were 84.76 and 48.26 nM,respectively.Based on these findings,we conclude that the identified compound C3 showed a conceivable dual inhibitory activity on EGFR/HER2 kinase,and therefore can be considered as a plausible lead-like molecule for treating gastric cancers with minimal side effects,though testing in higher models with pharmacokinetic approach is required. 展开更多
关键词 Dual inhibitor Drug discovery EGFR/HER2 kinase Gastric cancer high-throughput screening
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Variation of microbiological and small molecule metabolite profiles of Nuodeng ham during ripening by high-throughput sequencing and GC-TOF-MS
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作者 Cong Li Yingling Zou +5 位作者 Guozhou Liao Zijiang Yang Dahai Gu Yuehong Pu Changrong Ge Guiying Wang 《Food Science and Human Wellness》 SCIE CAS CSCD 2024年第4期2187-2196,共10页
The internal microbial diversity and small molecular metabolites of Nuodeng ham in different processing years(the first,second and third year sample)were analyzed by high-throughput sequencing technology and gas chrom... The internal microbial diversity and small molecular metabolites of Nuodeng ham in different processing years(the first,second and third year sample)were analyzed by high-throughput sequencing technology and gas chromatography-time of flight mass spectrography(GC-TOF-MS)to study the effects of microorganisms and small molecular metabolites on the quality of ham in different processing years.The results showed that the dominant bacteria phyla of Nuodeng ham in different processing years were Proteobacteria and Firmicutes,the dominant fungi phyla were Ascomycota and Basidiomycota,while Staphylococcus and Aspergillus were the dominant bacteria and fungi of Nuodeng ham,respectively.Totally,252 kinds of small molecular metabolites were identified from Nuodeng ham in different processing years,and 12 different metabolites were screened through multivariate statistical analysis.Further metabolic pathway analysis showed that 23 metabolic pathways were related to ham fermentation,of which 8 metabolic pathways had significant effects on ham fermentation(Impact>0.01,P<0.05).The content of L-proline,phenyllactic acid,L-lysine,carnosine,taurine,D-proline,betaine and creatine were significantly positively correlated with the relative abundance of Staphylococcus and Serratia,but negatively correlated with the relative abundance of Halomonas,Aspergillus and Yamadazyma. 展开更多
关键词 Nuodeng ham Microbial diversity Small molecule metabolites high-throughput sequencing Gas chromatography-time of flight mass spectrography
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High-throughput screening system of citrus bacterial cankerassociated transcription factors and its application to the regulation of citrus canker resistance
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作者 Jia Fu Jie Fan +8 位作者 Chenxi Zhang Yongyao Fu Baohang Xian Qiyuan Yu Xin Huang Wen Yang Shanchun Chen Yongrui He Qiang Li 《Journal of Integrative Agriculture》 SCIE CSCD 2024年第1期155-165,共11页
One of the main diseases that adversely impacts the global citrus industry is citrus bacterial canker(CBC),caused by the bacteria Xanthomonas citri subsp.citri(Xcc).Response to CBC is a complex process,with both prote... One of the main diseases that adversely impacts the global citrus industry is citrus bacterial canker(CBC),caused by the bacteria Xanthomonas citri subsp.citri(Xcc).Response to CBC is a complex process,with both proteinDNA as well as protein–protein interactions for the regulatory network.To detect such interactions in CBC resistant regulation,a citrus high-throughput screening system with 203 CBC-inducible transcription factors(TFs),were developed.Screening the upstream regulators of target by yeast-one hybrid(Y1H)methods was also performed.A regulatory module of CBC resistance was identified based on this system.One TF(CsDOF5.8)was explored due to its interactions with the 1-kb promoter fragment of CsPrx25,a resistant gene of CBC involved in reactive oxygen species(ROS)homeostasis regulation.Electrophoretic mobility shift assay(EMSA),dual-LUC assays,as well as transient overexpression of CsDOF5.8,further validated the interactions and transcriptional regulation.The CsDOF5.8–CsPrx25 promoter interaction revealed a complex pathway that governs the regulation of CBC resistance via H2O2homeostasis.The high-throughput Y1H/Y2H screening system could be an efficient tool for studying regulatory pathways or network of CBC resistance regulation.In addition,it could highlight the potential of these candidate genes as targets for efforts to breed CBC-resistant citrus varieties. 展开更多
关键词 citrus bacterial canker(CBC) high-throughput screening system transcription factor(TF) yeast-one hybrid(Y1H) CsPrx25
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High-throughput sorting of two-color fluorescent-labeled zebrafish embryos
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作者 Hongzhen Tang Linbo Wang +3 位作者 Xiaohu Chen Chong Chen Hui Li Guang Yang 《Journal of Innovative Optical Health Sciences》 SCIE EI CSCD 2023年第5期107-114,共8页
The zebrafish embryos were widely employed in genetics,development and drug discovery studies as miniatured animal models.Sorting of two-color fluorescent embryos is often required in large-scale experiments but it is... The zebrafish embryos were widely employed in genetics,development and drug discovery studies as miniatured animal models.Sorting of two-color fluorescent embryos is often required in large-scale experiments but it is challenging to manually sort with high efficiency.Here,we reported a high-throughput sorting system for two-color fluorescent zebraflsh embryos.The embryos can be automatically loaded from a sample pool and sorted based on the average fluorescent intensity.The two-color fluorescent signals were split into two lines and detected by an area array camera.The system achieves the sorting of 100 embryos in less than 10 min with an accuracy of greater than 95%. 展开更多
关键词 high-throughput zebrafish embryo two-color sorting automatic.
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Transfer learning aided high-throughput computational design of oxygen evolution reaction catalysts in acid conditions
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作者 Siwen Wang Honghong Lin +5 位作者 Yui Wakabayashi Li Qin Zhou Charles A.Roberts Debasish Banerjee Hongfei Jia Chen Ling 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第5期744-757,I0015,共15页
Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancemen... Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancements in developing high-performance catalysts for acid OER,the current electrocatalysts still rely on iridium-and ruthenium-based materials,urging continuous efforts to discover better performance catalysts as well as reduce the usage of noble metals.Pyrochlore structured oxide is a family of potential high-performance acid OER catalysts with a flexible compositional space to tune the electrochemical capabilities.However,exploring the large composition space of pyrochlore compounds demands an imperative approach to enable efficient screening.Here we present a highthroughput screening pipeline that integrates density functional theory calculations and a transfer learning approach to predict the critical properties of pyrochlore compounds.The high-throughput screening recommends three sets of candidates for potential acid OER applications,totaling 61 candidates from 6912 pyrochlore compounds.In addition to 3d-transition metals,p-block metals are identified as promising dopants to improve the catalytic activity of pyrochlore oxides.This work demonstrates not only an efficient approach for finding suitable pyrochlores towards acid OER but also suggests the great compositional flexibility of pyrochlore compounds to be considered as a new materials platform for a variety of applications. 展开更多
关键词 PYROCHLORE Acid OER high-throughput Machine learning
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Development and Characterization of Microsatellite Markers for Harpadon nehereus Based on High-Throughput Sequencing and Cross-Species Amplification in Three Myctophiformes Fishes
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作者 HUANG Xinxin NING Zijun YANG Tianyan 《Journal of Ocean University of China》 SCIE CAS CSCD 2023年第1期181-188,共8页
Harpadon nehereus is a widespread economical fish found in the coastal seas of China and has important ecological value in the marine ecosystem.H_(o)wever,its germplasm resources have been seriously degraded due to na... Harpadon nehereus is a widespread economical fish found in the coastal seas of China and has important ecological value in the marine ecosystem.H_(o)wever,its germplasm resources have been seriously degraded due to natural factors and anthropogenic activities.In this study,high-throughput sequencing was applied to search for microsatellite loci in H.nehereus transcriptome to provide references for its resource conservation and utilization.Polymorphic loci were developed by non-denaturing polyacrylamide gel electrophoresis,and their cross-species amplified ability was detected in three related species.A total of 5652 microsatellites were identified from 16974320 unigenes.Among the primer pairs designed for 100 SSRs for PCR amplification,80%were successfully amplified,and 26 loci were polymorphic with a high number of alleles from 3 to 11 each.The expected(H_(e))and observed(H_(o))heterozygosities were 0.355–0.885 and 0.375–0.958,respectively.Most of the loci were highly polymorphic(polymorphism information content:0.316–0.852;mean:0.713),and these markers can be applied in the population genetic diversity research of H.nehereus.H_(o)wever,the transferability of these primers was low,probably because of the close relation of the collected species.In follow-up work,simple sequence repeats will be excavated with genome-based technologies,and related species will be gathered to address the present inadequacies. 展开更多
关键词 Harpadon nehereus microsatellite markers high-throughput sequencing cross-species amplification
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An integrated microfluidics platform with high-throughput single-cell cloning array and concentration gradient generator for efficient cancer drug effect screening
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作者 Biao Wang Bang-Shun He +6 位作者 Xiao-Lan Ruan Jiang Zhu Rui Hu Jie Wang Ying Li Yun-Huang Yang Mai-Li Liu 《Military Medical Research》 SCIE CAS CSCD 2023年第3期325-341,共17页
Background:Tumor cell heterogeneity mediated drug resistance has been recognized as the stumbling block of cancer treatment.Elucidating the cytotoxicity of anticancer drugs at single-cell level in a high-throughput wa... Background:Tumor cell heterogeneity mediated drug resistance has been recognized as the stumbling block of cancer treatment.Elucidating the cytotoxicity of anticancer drugs at single-cell level in a high-throughput way is thus of great value for developing precision therapy.However,current techniques suffer from limitations in dynamically characterizing the responses of thousands of single cells or cell clones presented to multiple drug conditions.Methods:We developed a new microfluidics-based“SMART”platform that is Simple to operate,able to generate a Massive single-cell array and Multiplex drug concentrations,capable of keeping cells Alive,Retainable and Trackable in the microchambers.These features are achieved by integrating a Microfluidic chamber Array(4320 units)and a sixConcentration gradient generator(MAC),which enables highly efficient analysis of leukemia drug effects on single cells and cell clones in a high-throughput way.Results:A simple procedure produces 6 on-chip drug gradients to treat more than 3000 single cells or single-cell derived clones and thus allows an efficient and precise analysis of cell heterogeneity.The statistic results reveal that Imatinib(Ima)and Resveratrol(Res)combination treatment on single cells or clones is much more efficient than Ima or Res single drug treatment,indicated by the markedly reduced half maximal inhibitory concentration(IC50).Additionally,single-cell derived clones demonstrate a higher IC_(50) in each drug treatment compared to single cells.Moreover,primary cells isolated from two leukemia patients are also found with apparent heterogeneity upon drug treatment on MAC.Conclusions:This microfluidics-based“SMART”platform allows high-throughput single-cell capture and culture,dynamic drug-gradient treatment and cell response monitoring,which represents a new approach to efficiently investigate anticancer drug effects and should benefit drug discovery for leukemia and other cancers. 展开更多
关键词 MICROFLUIDICS Single-cell analysis LEUKEMIA high-throughput drug screening Single-cell cloning
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High-throughput mechanistic study of highly selective hydrogen-bonded organic frameworks for electrochemical nitrate reduction to ammonia
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作者 Shuo Wang Yi Wang +2 位作者 Yunfan Fu Tianfu Liu Guoxiong Wang 《Journal of Energy Chemistry》 SCIE EI CSCD 2023年第12期408-415,I0011,共9页
Hydrogen-bonded organic frameworks(HOFs),an emerging porous macrocyclic materials linked by hydrogen-bond,hold potential for gas separation and storage,sensors,optical,and electrocatalysts.Here,HOF-based electrocataly... Hydrogen-bonded organic frameworks(HOFs),an emerging porous macrocyclic materials linked by hydrogen-bond,hold potential for gas separation and storage,sensors,optical,and electrocatalysts.Here,HOF-based electrocatalysts are rationally developed for nitrates reduction to ammonia,allowing not only to regulate wastewater pollution but also to accomplish carbon-neutral ammonia(NH_(3))synthesis.We preform high-throughput computational screening of thirty-six HOFs with various metals as active sites,denoted as HOF-M1,for nitrate reduction reaction(NO_(3)RR)toward NH_(3).We have implemented a hierarchical four-step screening strategy,and ultimately,HOF-Ti1 was selected based on its exceptional catalytic activity and selectivity in the NO_(3)RR process.Through additional analysis,we discovered that the d band center of the active metal sites serves as an effective parameter for designing and predicting the performance of HOFs in NO_(3)RR.This research not only showcases the immense potential of electrocatalysis in transforming NO_(3)RR into NH_(3)but also provides researchers with a compelling incentive to undertake further experimental investigations. 展开更多
关键词 Nitrate reduction reaction Ammonia synthesis Hydrogen-bonded organic frameworks high-throughput calculations ELECTROCATALYSTS
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种植抗异丙隆转基因水稻和施用异丙隆对转基因水稻根际微生物群落的影响
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作者 苏湘宁 李传瑛 +1 位作者 刘雪松 章玉苹 《南方农业学报》 CAS CSCD 北大核心 2024年第4期1010-1022,共13页
【目的】明确种植抗异丙隆转基因水稻和施用除草剂异丙隆对转基因水稻根际微生物群落的影响,为抗异丙隆水稻种植的生态风险评价提供科学依据。【方法】基于盆栽试验,采用高通量测序技术分析2个抗异丙隆转基因水稻株系及其亲本和施用异... 【目的】明确种植抗异丙隆转基因水稻和施用除草剂异丙隆对转基因水稻根际微生物群落的影响,为抗异丙隆水稻种植的生态风险评价提供科学依据。【方法】基于盆栽试验,采用高通量测序技术分析2个抗异丙隆转基因水稻株系及其亲本和施用异丙隆转基因在不同水稻生长阶段的根际微生物群落多样性与组成的差异。【结果】高通量测序结果显示,在水稻所有生长阶段,变形菌门(Proteobacteria)、酸杆菌门(Acidobacteria)、芽单胞菌门(Gemmatimonadota)、拟杆菌门(Bacteroidota)和粘球菌门(Myxococcota)是根际微生物中的优势细菌门;罗兹菌门(Rozellomycota)、子囊菌门(Ascomycota)、担子菌门(Basidiomycota)、球囊菌门(Glomeromycota)和被孢霉门(Mortierellomycota)是根际微生物中的优势真菌门。在水稻相同生长阶段,无论是种植抗异丙隆转基因水稻、非转基因水稻还是施用除草剂异丙隆,水稻根际微生物群落的丰富度指数、辛普森多样性指数和香农多样性指数均未受到显著影响(P>0.05,下同);抗异丙隆转基因水稻、施用异丙隆的转基因水稻与非转基因水稻根际微生物中多数优势微生物门类相对丰度无显著差异,个别优势微生物门在水稻特定的生长阶段发生变化。基于相对丰度前15位微生物属的聚类分析显示,在水稻某些生长阶段根际微生物群落的组成在抗异丙隆转基因水稻、施用异丙隆的转基因水稻与非转基因水稻间存在一定差异。根际微生物群落的主成分分析显示,抗异丙隆转基因水稻、施用异丙隆的转基因水稻和非转基因水稻根际微生物群落组成间无显著差异,但不同生长阶段的根际微生物群落组成出现空间分异。根际微生物群落变差分解分析显示,水稻生长阶段对根际土壤中的细菌群落结构变化的影响为45.62%,而品种和施用异丙隆对根际土壤中细菌群落结构变化的影响分别为1.15%和2.76%;水稻生长阶段对根际土壤中真菌群落结构变化的影响为48.36%,而品种和施用异丙隆对根际土壤中真菌群落结构变化的影响分别为1.36%和2.45%。【结论】种植抗异丙隆转基因水稻和施用异丙隆并未对转基因水稻根际微生物群落产生显著影响,但根际土壤中的细菌和真菌群落一定程度上受水稻生长阶段的影响。 展开更多
关键词 转基因水稻 除草剂 异丙隆 根际微生物群落 高通量测序
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Neoantigen cancer vaccines:a new star on the horizon
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作者 Xiaoling Li Jian You +3 位作者 Liping Hong Weijiang Liu Peng Guo Xishan Hao 《Cancer Biology & Medicine》 SCIE CAS CSCD 2024年第4期274-311,共38页
Immunotherapy represents a promising strategy for cancer treatment that utilizes immune cells or drugs to activate the patient's own immune system and eliminate cancer cells.One of the most exciting advances withi... Immunotherapy represents a promising strategy for cancer treatment that utilizes immune cells or drugs to activate the patient's own immune system and eliminate cancer cells.One of the most exciting advances within this field is the targeting of neoantigens,which are peptides derived from non-synonymous somatic mutations that are found exclusively within cancer cells and absent in normal cells.Although neoantigen-based therapeutic vaccines have not received approval for standard cancer treatment,early clinical trials have yielded encouraging outcomes as standalone monotherapy or when combined with checkpoint inhibitors.Progress made in high-throughput sequencing and bioinformatics have greatly facilitated the precise and efficient identification of neoantigens.Consequently,personalized neoantigen-based vaccines tailored to each patient have been developed that are capable of eliciting a robust and long-lasting immune response which effectively eliminates tumors and prevents recurrences.This review provides a concise overview consolidating the latest clinical advances in neoantigen-based therapeutic vaccines,and also discusses challenges and future perspectives for this innovative approach,particularly emphasizing the potential of neoantigen-based therapeutic vaccines to enhance clinical efficacy against advanced solid tumors. 展开更多
关键词 IMMUNOTHERAPY neoantigen cancer vaccine solid tumors high-throughput sequencing BIOINFORMATICS PDOs AI HLA TCR
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Data driven computational design of stable oxygen evolution catalysts by DFT and machine learning:Promising electrocatalysts
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作者 Hwanyeol Park Yunseok Kim +1 位作者 Seulwon Choi Ho Jun Kim 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第4期645-655,共11页
The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last decade.Inve... The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last decade.Investigating active,stable,and cost-efficient catalysts is crucial for oxygen evolution reaction owing to the significance in a range of electrochemical energy co nversion processes.In this work,we have demonstrated an efficient approach of high-throughput screening to find stable transition metal oxides under acid condition for high-performance oxygen evolution reaction(OER)catalysts through density functional theory(DFT)calculation and a machine learning algorithm.A methodology utilizing both the Materials Project database and DFT calculations was introduced to assess the acid stability under specific reaction conditions.Building upon this,OER catalytic activity of acid-stable materials was examined,highlighting potential OER catalysts that meet the required properties.We identified IrO_(2),Fe(SbO_(3))_(2),Co(SbO_(3))_(2),Ni(SbO_(3))_(2),FeSbO_(4),Fe(SbO_(3))4,MoWO_(6),TiSnO_(4),CoSbO_(4),and Ti(WO_(4))_(2)as promising catalysts,several of which have already been experimentally discovered for their robust OER performance,while others are novel for experimental exploration,thereby broadening the chemical scope for efficient OER electrocatalysts.Descriptors of the bond length of TM-O and the first ionization energy were used to unveil the OER activity origin.From the calculated results,guidance has been derived to effectively execute advanced high-throughput screenings for the discovery of catalysts with favorable properties.Furthermore,the intrinsic correlation between catalytic performance and various atomic and structural factors was elucidated using the ML algorithm.Through these approaches,we not only streamline the choice of the promising electrocatalysts but also offer insights for the design of varied catalyst models and the discovery of superior catalysts. 展开更多
关键词 Transition metal oxides Oxygen evolution reaction high-throughput screening First-principles calculation Machine learning
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Comparison of rumen archaeal diversity in adult and elderly yaks(Bos grunniens)using 16S rRNA gene high-throughput sequencing 被引量:7
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作者 WANG Li-zhi WANG Zhi-sheng +2 位作者 XUE Bai WU De PENG Quan-hui 《Journal of Integrative Agriculture》 SCIE CAS CSCD 2017年第5期1130-1137,共8页
This study was conducted to investigate the phylogenetic diversity of archaea in the rumen of adult and elderly yaks. Six domesticated female yaks, 3 adult yaks ((5.3±0.6) years old), and 3 elderly yaks ((1... This study was conducted to investigate the phylogenetic diversity of archaea in the rumen of adult and elderly yaks. Six domesticated female yaks, 3 adult yaks ((5.3±0.6) years old), and 3 elderly yaks ((10.7±0.6) years old), were used for the rumen contents collection. Illumina MiSeq high-throughput sequencing technology was applied to examine the archaeal composition of rumen contents. A total of 92 901 high-quality archaeal sequences were analyzed, and these were assigned to 2 033 operational taxonomic units (OTUs). Among these, 974 OTUs were unique to adult yaks while 846 OTUs were unique to elderly yaks; 213 OTUs were shared by both groups. At the phylum level, more than 99% of the obtained OTUs belonged to the Euryarchaeota phylum. At the genus level, the archaea could be divided into 7 archaeal genera. The 7 genera (i.e., Methanobrevibacter, Methanobacterium, Methanosphaera, Thermogymnomonas, Methanomicrobiu, Meth- animicrococcus and the unclassified genus) were shared by all yaks, and their total abundance accounted for 99% of the rumen archaea. The most abundant archaea in elderly and adult yaks were Methanobrevibacterand Thermogymnomonas, respectively. The abundance of Methanobacteria (class), Methanobacteriales (order), Methanobacteriaceae (family), and Methanobrevibacter (genus) in elderly yaks was significantly higher than in adult yaks. In contrast, the abundance of Ther-mogymnomonas in elderly yaks was 34% lower than in adult yaks, though the difference was not statistically significant. The difference in abundance of other archaea was not significant between the two groups. These results suggested that the structure of archaea in the rumen of yaks changed with age. This is the first study to compare the phytogenetic differences of rumen archaeal structure and composition using the yak model. 展开更多
关键词 YAK ARCHAEA RUMEN diversity high-throughput sequencing
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Genome-wide identification of RNA editing in seven porcine tissues by matched DNA and RNA high-throughput sequencing 被引量:5
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作者 Yuebo Zhang Longchao Zhang +8 位作者 Jingwei Yue Xia Wei Ligang Wang Xin Liu Hongmei Gao Xinhua Hou Fuping Zhao Hua Yan Lixian Wang 《Journal of Animal Science and Biotechnology》 SCIE CAS CSCD 2019年第2期339-352,共14页
Background: RNA editing is a co/posttranscriptional modification mechanism that increases the diversity of transcripts, with potential functional consequences. The advent of next-generation sequencing technologies has... Background: RNA editing is a co/posttranscriptional modification mechanism that increases the diversity of transcripts, with potential functional consequences. The advent of next-generation sequencing technologies has enabled the identification of RNA edits at unprecedented throughput and resolution. However, our knowledge of RNA editing in swine is still limited.Results: Here, we utilized RES-Scanner to identify RNA editing sites in the brain, subcutaneous fat, heart, liver,muscle, lung and ovary in three 180-day-old Large White gilts based on matched strand-specific RNA sequencing and whole-genome resequencing datasets. In total, we identified 74863 editing sites, and 92.1% of these sites caused adenosine-to-guanosine(A-to-G) conversion. Most A-to-G sites were located in noncoding regions and generally had low editing levels. In total, 151 A-to-G sites were detected in coding regions(CDS), including 94 sites that could lead to nonsynonymous amino acid changes. We provide further evidence supporting a previous observation that pig transcriptomes are highly editable at PRE-1 elements. The number of A-to-G editing sites ranged from 4155(muscle) to 25001(brain) across the seven tissues. The expression levels of the ADAR enzymes could explain some but not all of this variation across tissues. The functional analysis of the genes with tissuespecific editing sites in each tissue revealed that RNA editing might play important roles in tissue function.Specifically, more pathways showed significant enrichment in the fat and liver than in other tissues, while no pathway was enriched in the muscle.Conclusions: This study identified a total of 74863 nonredundant RNA editing sites in seven tissues and revealed the potential importance of RNA editing in tissue function. Our findings largely extend the porcine editome and enhance our understanding of RNA editing in swine. 展开更多
关键词 ADAR A-to-G high-throughput sequencing RNA EDITING SWINE
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State-of-the-Art Review of High-Throughput Statistical Spatial-Mapping Characterization Technology and Its Applications 被引量:9
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作者 Haizhou Wang Lei Zhao +5 位作者 Yunhai Jia Dongling Li Lixi Yang Yuhua Lu Guang Feng Weihao Wan 《Engineering》 SCIE EI 2020年第6期621-636,共16页
Macroscopic materials are heterogeneous,multi-elementary,and complex.No material is homogeneous or isotropic at a certain small scale.Parts of the material that differ from one another can be termed"natural chips... Macroscopic materials are heterogeneous,multi-elementary,and complex.No material is homogeneous or isotropic at a certain small scale.Parts of the material that differ from one another can be termed"natural chips."At different spots on the material,the composition,structure,and properties vary slightly,and the combination of these slight differences establishes the overall material performance.This article presents a state-of-the-art review of research and applications of high-throughput statistical spatialmapping characterization technology based on the intrinsic heterogeneity within materials.Highthroughput statistical spatial-mapping uses a series of rapid characterization techniques for analysis from the macroscopic to the microscopic scale.Datasets of composition,structure,and properties at each location are obtained rapidly for practical sample sizes.Accurate positional coordinate information and references to a point-to-point correspondence are used to set up a database that contains spatialmapping lattices.Based on material research and development design requirements,dataset spatialmapping within required target intervals is selected from the database.Statistical analysis can be used to select a suitable design that better meets the targeted requirements.After repeated verification,genetic units that reflect the material properties are determined.By optimizing process parameters,the assembly of these genetic unit(s)is verified at the mesoscale,and quantitative correlations are established between the microscale,mesoscale,macroscale,practical sample,across-the-scale span composition,structure,and properties.The high-throughput statistical spatial-mapping characterization technology has been applied to numerous material systems,such as steels,superalloys,galvanization,and ferrosilicon alloys.This approach has guided the composition and the process optimization of various materials. 展开更多
关键词 Material heterogeneity high-throughput characterization Statistical spatial-mapping Original-position statistical-distribution analysis
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