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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

Rapid Unconscious Acquisition of Conditioned Fear with Low-Spatial-Frequency but Emotionally Neutral Stimuli

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Research 2024年第1期2023卷 753-762页

作者： Yujie Chen Si Chen Zhongju sun Xilei zhang Xiangyong Yuan liang Wang Yi Jiang State Key Laboratory of Brain and Cognitive Sciences CAS Center for Excellence in Brain Science and Intelligence TechnologyInstitute of PsychologyChinese Academy of SciencesBeijing 100101China department of Psychology University of Chinese Academy of SciencesBeijing 100049China Chinese institute for Brain Research Beijing 102206China CAS Key Laboratory of Mental Health Institute of PsychologyChinese Academy of SciencesBeijing 100101China

It has long been proposed that emotionally“prepared”(i.e.,fear-related)stimuli are privileged in the unconscious acquisition of conditioned ***,as fear processing is suggested to highly depend on the coarse,low-spatial-frequency(LSF)components of the fear-related stimuli,it is plausible that LSF may play a unique role in the unconscious fear conditioning even with emotionally neutral ***,we provided empirical evidence that,following classical fear conditioning,an invisible,emotionally neutral conditioned stimulus(CS+)with LSF,but not with high spatial frequency(HSF),can rapidly elicit stronger skin conductance responses(SCRs)and larger pupil diameters than its CS−*** comparison,consciously perceived emotionally neutral CS+with LSF and HSF elicited comparable *** together,these results support that the unconscious fear conditioning does not necessarily entail emotionally prepared stimuli but prioritizes LSF information processing and highlight the crucial distinctions between the unconscious and the conscious fear *** findings not only coincide with the postulation that a rapid,spatial-frequency-dependent subcortical route is engaged in unconscious fear processing but also suggest the existence of multiple routes for conscious fear processing.

关键词： neutral necessarily diameters

Strain-enhanced polarization sensitivity inβ-Ga_(2)O_(3)photodetector

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Science china(Physics,Mechanics & Astronomy) 2024年第4期67卷 126-137页

作者： Yonghui zhang Huili liang Fei Xing Qiqian Gao Yu Feng Yuping sun Zengxia Mei School of Physics and Optoelectronic Engineering Shandong University of TechnologyZibo 255000China Songshan Lake Materials Laboratory Dongguan 523808China institute of Physics Chinese Academy of SciencesBeijing 100190China

Polarization-sensitive photodetection and imaging have great application value in fields such as polarization division multiplexing optical communication,remote sensing,near-field imaging and military *** a high polarization ratio has always been the research hotspot in polarization-sensitive *** this paper,we report a compression strain enhanced polarization ratio inβ-gallium oxide(β-Ga_(2)O_(3))single crystal flake.A rigorous crystallographic analysis confirmed its high crystalline quality and ***-resolved polarization Raman spectroscopy(ARPRS)was adopted to study the anisotropy of its optical *** ARPRS measurements and theoretical calculation consistently demonstrate the strong optical anisotropy in the high-qualityβ-Ga_(2)O_(3)flake.A polarization ratio of 0.96 was obtained in the flatβ-Ga_(2)O_(3)***,mechanical strain of±0.7%was introduced intoβ-Ga_(2)O_(3).An increased polarization ratio of 0.98 was achieved in the case of 0.7%compression strain,which is,to the best of our knowledge,the highest value for UVC polarization-sensitive *** corresponds to an improved polarization rejection ratio of *** work proposed a new path towards improving polarization sensitivity by applying strain engineering in the active material.

关键词： gallium oxide polarization photodetector anisotropy strain

High Temperature Iron Ethylene Polymerization Catalysts Bearing N,N,N'-2-(1-(2,4-Dibenzhydryl-6-fluorophenylimino)ethyl)-6-(1-(arylphenylimino)ethyl)pyridines

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Chinese Journal of Polymer Science 2024年第2期42卷 188-201,I0007页

作者： Chantsalnyam Bariashir Qiu-Yue zhang Bayasgalan Ulambayar Gregory A.Solan Tong-Ling liang Wen-Hua sun institute of Chemistry and Chemical technology Mongolian Academy of SciencesUlaanbaatar13330Mongolia Key Laboratory of Engineering Plastics and beijing National Laboratory for Molecular Science Institute of ChemistryChinese Academy of SciencesBeijing100190China department of Chemistry University of LeicesterUniversity RoadLeicesterLE17RHUK State Key Laboratory for Oxo Synthesis and Selective Oxidation Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou730000China

The N,N,N'-ferrous chloride complexes,[2-{CMeN(2,4-(CHPh)_(2)-6-FC_(6)H_(2))}-6-(CMeNAr)C_(5)H_(3)N]FeCl_(2)(Ar=2,6-Me_(2)C_(6)H_(3) Fe1,2,6-Et_(2)C_(6)H_(3)Fe2,2,6-^(i)Pr_(2)C_(6)H_(3) Fe3,2,4,6-Me_(3)C_(6)H_(2) Fe4 and 2,6-Et_(2)-4-MeC_(6)H_(2) Fe5),each possessing one N-2,4-dibenzhydryl-6-fluorophenyl group,were readily synthesized from their respective unsymmetrical bis(imino)pyridines,*** identification of Fe2 highlighted the variation in the steric properties provided by the dissimilar N-aryl *** pre-treatment with either MAO or MMAO,complexes Fe1-Fe5 all displayed,at an operating temperature of 80℃,high activities for ethylene polymerization with levels falling in the order:Fe4> Fe1> Fe5> Fe2> ***,Fe4/MAO displayed the highest activity of 1.94×10^(7) g_(PE)·mol_(Fe)^(-1)·h^(-1) of the study with only a modest loss in performance at 90℃.Generally,the resulting polyethylenes were highly linear(T_(m) range:122-132℃),narrowly disperse and of low molecular weight(M_(w) range:6.73-46.04kg·mol^(-1)),with the most sterically hindered Fe3 forming the highest molecular weight polymer of the ***-group analysis by ^(1)H-and ^(13)CNMR spectroscopy revealed saturated alkyl(n-propyl and i-propyl) and unsaturated vinyl chain ends indicative of the role of both β-H elimination and chain transfer to aluminum as termination *** comparison with previou sly reported iron precatalysts with similar tridentate ligand skeletons,it is evident that the introduction of a large benzhydryl group in combination with a fluorine as the ortho-substituents of one N-aryl group has the effect of enhancing thermal stability of the iron polymerization catalyst whilst maintaining appreciable polymer molecular weight.

关键词： Iron catalyst Ethylene polymerization Linear polyethylene Fluoride effect Thermal stability

Low-frequency bandgap and vibration suppression mechanism of a novel square hierarchical honeycomb metamaterial

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applied mathematics and Mechanics(English Edition) 2024年第10期45卷 1841-1856页

作者： Xingjian DONG Shuo WANG Anshuai WANG liang WANG Zhaozhan zhang Yuanhao TIE Qingyu LIN Yongtao sun State Key Laboratory of Mechanical Systems and Vibration Shanghai Jiao Tong UniversityShanghai 200240China department of Mechanics Tianjin UniversityTianjin 300350China Tianjin Key Laboratory of Nonlinear Dynamics and Control Tianjin UniversityTianjin 300350China School of Mechanical and Automotive Engineering Guangxi University of Science and TechnologyLiuzhou 545006Guangxi Zhuang Autonomous RegionChina

The suppression of low-frequency vibration and noise has always been an important issue in a wide range of engineering *** address this concern,a novel square hierarchical honeycomb metamaterial capable of reducing low-frequency noise has been *** combining Bloch’s theorem with the finite element method,the band structure is *** results indicate that this metamaterial can produce multiple low-frequency bandgaps within 500 Hz,with a bandgap ratio exceeding 50%.The first bandgap spans from 169.57 Hz to 216.42 *** reveal the formation mechanism of the bandgap,a vibrational mode analysis is *** analysis demonstrates that the bandgap is attributed to the suppression of elastic wave propagation by the vibrations of the structure’s two protruding corners and overall expansion ***,detailed parametric analyses are conducted to investigate the effect ofθ,i.e.,the angle between the protruding corner of the structure and the horizontal direction,on the band structures and the total effective bandgap *** is found that reducingθis conducive to obtaining lower frequency *** propagation characteristics of elastic waves in the structure are explored by the group velocity,phase velocity,and wave propagation ***,the transmission characteristics of a finite periodic structure are investigated *** results indicate significant acceleration amplitude attenuation within the bandgap range,confirming the structure’s excellent low-frequency vibration suppression capability.

关键词： wave propagation vibration suppression metamaterial low-frequency bandgap

Giant reversible barocaloric effects with high thermal cycle stability in epoxybonded(MnCoGe)_(0.96)(CuCoSn)_(0.04) composite

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International Journal of Minerals,Metallurgy and Materials 2024年第11期31卷 2528-2534页

作者： Yafei Kuang Kun Tao Bo Yang Peng Tong Yan zhang Zhigang sun Kewei zhang Dunhui Wang Jifan Hu liang Zuo College of Materials Science and Engineering Taiyuan University of Science and TechnologyTaiyuan 030024China Shanxi Key Laboratory of Magnetic and Electric Functional Materials and Applications Taiyuan University of Science and TechnologyTaiyuan 030024China Key Laboratory of Materials Physics Institute of Solid State PhysicsChinese Academy of SciencesHefei 230031China Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Materials Science and EngineeringNortheastern UniversityShenyang 110819China School of Electronics and Information Hangzhou Dianzi UniversityHangzhou 310018China

Hexagonal MnMX-based(M=Co or Ni,X=Si or Ge)alloys exhibit giant reversible barocaloric ***,giant volume expansion would result in the as-cast MnMX ingots fragmenting into powders,and inevitably bring the deterioration of mechanical properties and *** fragmentation can bring degradation of structural transformation entropy change during cyclic application and removal of *** this paper,giant reversible barocaloric effects with high thermal cycle stability can be achieved in the epoxy bonded(MnCoGe)0.96(CuCoSn)0.04 *** reversible isothermal entropy change of 43.0 J·kg^(−1)·K^(−1) and adiabatic temperature change from barocaloric effects(ΔT_(BCE))of 15.6 K can be obtained within a wide temperature span of 30 K at 360 MPa,which is mainly attributed to the integration of the change in the transition temperature driven by pressure of−101 K·GPa^(−1) and suitable thermal hysteresis of 11.1 ***,the variation of reversibleΔ_(TBCE) against the applied hydrostatic pressure reaches up to 43 K·GPa^(−1),which is at the highest level among the other reported giant barocaloric *** importantly,after 60 thermal cycles,the composite does not break and the calorimetric curves coincide well,demonstrating good thermal cycle stability.

关键词： barocaloric effects cycle stability reversible isothermal entropy change reversible adiabatic temperature change MnCoGe alloys

Impacts of major volcanic eruptions over the past two millennia on both global and Chinese climates:A review

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Science china Earth Sciences 2024年第1期67卷 61-78页

作者： Weiyi sun Deliang CHEN Guonian LÜ liang NING Chaochao GAO Renhe zhang Bin WANG Jian LIU Key Laboratory for Virtual Geographic Environment Ministry of EducationState Key Laboratory Cultivation Base of Geographical Environment Evolution of Jiangsu ProvinceJiangsu Center for Collaborative Innovation in Geographical Information Resource Development and ApplicationSchool of Geography ScienceNanjing Normal UniversityNanjing 210023China Regional Climate Group Department of Earth SciencesUniversity of GothenburgGothenburg 40530Sweden College of Environmental and Resource Science Zhejiang UniversityHangzhou 310058China department of Atmospheric and Oceanic Sciences&institute of Atmospheric Sciences Fudan UniversityShanghai 200437China department of Atmospheric Sciences and Atmosphere-Ocean Research Center University of Hawaii at ManoaHonoluluHI 96825USA Jiangsu Provincial Key Laboratory for Numerical Simulation of Large Scale Complex Systems School of Mathematical ScienceNanjing Normal UniversityNanjing 210023China Open Studio for the Simulation of Ocean-Climate-Isotope Qingdao National Laboratory for Marine Science and TechnologyQingdao 266237China

Major volcanic eruptions(MVEs)have attracted increasing attention from the scientific *** studies have explored the climatic impact of MVEs over the past two ***,proxy-based reconstructions and climate model simulations indicate divergent responses of global and china’s regional climates to ***,we used multiple data from observations,reconstructions,simulations,and assimilations to summarize the historical facts of MVEs,the characteristics and mechanisms of their climatic impact,and directions for future *** reviewed volcanic datasets and determined intensive MVE periods;these periods corresponded to the years 530–700,1200‒1460,and 1600‒1840 *** tropical MVEs,a substantial cooling effect is observed throughout the globe and china on the interannual-interdecadal time scales but an inconsistent cooling magnitude is detected between reconstructions and *** the first summer after tropical MVEs,a decrease in global and monsoonal precipitation is *** reconstructions and simulations,an increased precipitation is seen for the Yangtze River Basin,while large uncertainties in precipitation changes are present for other regions of *** drought can be induced by frequent eruptions and volcanism superimposed on low solar irradiation and internal *** affect climate directly through the radiative effect and indirectly by modulating internal variability,such as the El Niño‒Southern Oscillation(ENSO)and Atlantic Multidecadal Oscillation(AMO).However,changes in the phase,amplitude,and periodicity of ENSO and AMO after MVEs and the associated mechanisms remain controversial,which could account for model-reconstruction ***,other internal variability,uncertainties in reconstruction methods and aerosol‒climate models,and climate background may also induce model-reconstruction *** gaps and directions for future research are also discussed.

关键词： Major volcanic eruption Climate variability Mechanism Past two millennia Internal variability

Two Photosensitive Dermatitis Outbreaks Caused by Cordierites frondosus—Chuxiong Yi Autonomous Prefecture,Yunnan Province,china,2023

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china CDC weekly 2024年第24期6卷 580-584页

作者： Jiaju Zhong Hongshun zhang Chengmin Yu Jipin Li Yizhe zhang Jiaqi liang Chengye sun Qunmei Yao National institute of Occupational Health and Poison Control Chinese Center for Disease Control and PreventionBeijingChina department of Emergency Medicine The People’s Hospital of Chuxiong Yi Autonomous PrefectureChuxiong CityYunnan ProvinceChina

What is already known about this topic?Cordierites frondosus(***)is a species of toxic mushroom known to induce symptoms of photosensitive *** is added by this report?In the months of May and June 2023,a total of four patients in Chuxiong Yi Autonomous Prefecture,Yunnan Province,were affected by *** poisoning,occurring over two distinct *** condition of two patients deteriorated after they were re-exposed to sunlight on the seventh day following the initial ***,an additional two patients reported experiencing a mild,needle-like sensation on areas of their skin exposed to the sun,recorded on the twelfth day subsequent to the *** are the implications for public health practice?Given that symptoms of photosensitive dermatitis,a potential severe consequence of *** poisoning,can manifest up to a week post-sun exposure,it is advisable to avoid sunlight for a minimum of two weeks following poisoning.

关键词： Prefecture poisoning breaks

Proposing a machine learning approach to analyze and predict basic high-temperature properties of iron ore fines and its factors

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Journal of Iron and Steel Research International 2024年第5期31卷 1082-1094页

作者： Qing-ke sun Yao-zu Wang Jian-liang zhang Zheng-jian Liu Le-le Niu Chang-dong Shan Yun-fei Ma institute of Artificial Intelligence University of Science and Technology BeijingBeijing100083China School of Intelligence Science and technology University of Science and Technology BeijingBeijing100083China School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing100083China

The basic high-temperature properties of iron ore play a crucial role in optimizing sintering and ore blending,but the testing process for these properties is complex and has significant lag time,which cannot meet the actual needs of ore blending.A prediction model for the basic high-temperature properties of iron ore fines was thus proposed based on a combination of machine learning algorithms and genetic ***,the prediction accuracy of different machine learning models for the basic high-temperature properties of iron ore fines was ***,a random forest model optimized by genetic algorithms was built,further improving the prediction accuracy of the *** test results show that the random forest model optimized by genetic algorithms has the highest prediction accuracy for the lowest assimilation temperature and liquid phase fluidity of iron ore,with a determination coefficient of 0.903 for the lowest assimilation temperature and 0.927 for the liquid phase fluidity after *** trained model meets the fluctuation requirements of on-site testing and has been successfully applied to actual production on site.

关键词： Iron ore Basic high-temperature property Machine learning Random forest Genetic algorithm