Supported metal oxide catalysts have garnered significantattention in oxidative dehydrogenation(ODH)due to their tunable metal-support interactions.The pentacoordinate Al^(3+)(Al_(V)^(3+))in γ-Al_(2)O_(3)supports pla...Supported metal oxide catalysts have garnered significantattention in oxidative dehydrogenation(ODH)due to their tunable metal-support interactions.The pentacoordinate Al^(3+)(Al_(V)^(3+))in γ-Al_(2)O_(3)supports plays a pivotal role in modulating metal-support interaction.This study investigates oxalic acid(OA)pretreatment as a defect engineering strategy to enhance the catalytic performance of CeO_(2)/γ-Al_(2)O_(3)in cyclohexane ODH.Through integrated characterization(XRD,27Al MAS NMR,H_(2)-TPR,TPRO,MS,XPS)and catalytic testing,we demonstrate that optimal OA treatment(1:10 ratio)eliminates 100%of surface Al_(V)^(3+)defects while enhancing CeO_(2)crystallinity and interfacial oxygen mobility.The removal of Al_(V)^(3+)species restructures metal-support interaction,accelerating interfacial oxygen mobility.In oxidation dehydrogenation of cyclohexane,the modified CeO_(2)/γ-Al_(2)O_(3)achieves 29%of cyclohexane conversion with stable selectivity of 49%cyclohexene.These findingsprovide an initial framework for designing redox-active catalysts via targeted support modificationin CeO_(2)/γ-Al_(2)O_(3)systems,emphasizing the relationship between metal-support interaction and oxygen mobility.展开更多
The 3CL protease, a highly conserved enzyme in the coronavirus, plays a crucial role in the viral life cycle by facilitating viral replication through precise cleavage of polyproteins. Beyond its proteolytic function,...The 3CL protease, a highly conserved enzyme in the coronavirus, plays a crucial role in the viral life cycle by facilitating viral replication through precise cleavage of polyproteins. Beyond its proteolytic function, the 3CL protease also engages in intricate interactions with host cell proteins involved in critical cellular processes such as transcription, translation, and nuclear-cytoplasmic transport, effectively hijacking cellular machinery to promote viral replication. Additionally, it disrupts innate immune signaling pathways, suppresses interferon activity and cleaves antiviral proteins. Furthermore, it modulates host cell death pathways including pyroptosis and apoptosis, interferes with autophagy and inhibits stress granule formation to maintain viral infection and exacerbate viral pathogenesis. This review highlights the molecular mechanisms by which the 3CL protease orchestrates virus-host interactions, emphasizing its central role in coronavirus pathogenesis and highlighting potential therapeutic targets for future interventions.展开更多
Rock discontinuities control rock mechanical behaviors and significantly influence the stability of rock masses.However,existing discontinuity mapping algorithms are susceptible to noise,and the calculation results ca...Rock discontinuities control rock mechanical behaviors and significantly influence the stability of rock masses.However,existing discontinuity mapping algorithms are susceptible to noise,and the calculation results cannot be fed back to users timely.To address this issue,we proposed a human-machine interaction(HMI)method for discontinuity mapping.Users can help the algorithm identify the noise and make real-time result judgments and parameter adjustments.For this,a regular cube was selected to illustrate the workflows:(1)point cloud was acquired using remote sensing;(2)the HMI method was employed to select reference points and angle thresholds to detect group discontinuity;(3)individual discontinuities were extracted from the group discontinuity using a density-based cluster algorithm;and(4)the orientation of each discontinuity was measured based on a plane fitting algorithm.The method was applied to a well-studied highway road cut and a complex natural slope.The consistency of the computational results with field measurements demonstrates its good accuracy,and the average error in the dip direction and dip angle for both cases was less than 3.Finally,the computational time of the proposed method was compared with two other popular algorithms,and the reduction in computational time by tens of times proves its high computational efficiency.This method provides geologists and geological engineers with a new idea to map rapidly and accurately rock structures under large amounts of noises or unclear features.展开更多
In the context of the prevalent winter air quality issues in China marked by declining PM_(2.5)and rising O_(3),this study employed amodified WRF-Chem model to examine the aerosol radiation interaction(ARI),heterogene...In the context of the prevalent winter air quality issues in China marked by declining PM_(2.5)and rising O_(3),this study employed amodified WRF-Chem model to examine the aerosol radiation interaction(ARI),heterogeneous chemistry(AHC),and their combined impact(ALL)on the variations in O_(3)and PM_(2.5)during the 2014–2020 in eastern China.Our analysis confirmed that ARI curtailed O_(3)while elevating PM_(2.5).AHC reduced O_(3)through heterogeneous absorption of NOx and hydroxideswhile notably fostering fine-grained sulfate,resulting in a PM_(2.5)increase.Emission reductions mitigated the inhibitory impact of ARI on meteorological fields and photolysis rates.Emission reduction individually without aerosol feedback led to a 5.43 ppb O_(3)increase and a 22.89μg/m^(3)PM_(2.5)decrease.ARI and AHC amplified the emission-reduction-induced(ERI)O_(3)rise by 1.83 and 0.31 ppb,respectively.The response of ARI to emission diminution brought about a modest PM_(2.5)increase of 0.31μg/m^(3).Conversely,AHC,acting as the primary contributor,caused a noteworthy PM_(2.5)decrease of 4.60μg/m^(3).As efforts concentrate on reducing PM_(2.5),the promotion of ARI on PM_(2.5)counterbalanced the efficacy of emission reduction and the AHC-induced strengthening of PM_(2.5)decrease.The ALL magnified the ERI O_(3)increase by 38.9%and PM_(2.5)decrease by 18.7%.Sensitivity experiments with different degrees of emission reduction demonstrated a consistent linear relationship between the ALL-induced enhancement of O_(3)increase and PM_(2.5)decrease to the ERI PM_(2.5)decline.Our investigation revealed the complex connection between emissions and aerosol feedback in influencing air quality.展开更多
The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T...The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T1R1/T1R3-Venus-flytrap domain(VFT)receptor.The binding site,conformational changes,and binding free energy between umami peptides and T1R1/T1R3-VFT were analyzed through molecular modeling,molecular docking,and molecular dynamics simulations.The receptor model constructed using AlphaFold2 has the best rationality.The molecular docking results showed that umami peptides primarily bound to T1R1-VFT through hydrogen bonding,with key binding residues such as Thr149,Arg151,and Asp108.The binding of umami peptides led to a more stable complex system,and the positively charged amino acids contributed positively to the overall binding free energy.This study provides theoretical support for the development of a better understanding of the interaction between umami substances and the umami receptor.展开更多
Herein,an oxygen-doped porous g-C_(3)N_(4)photocatalyst modified with atomically dispersed Fe(Fe_(1)/OPCN)issuccessfully prepared and exhibits significant superiority in removing refractory sulfonic azo contaminants f...Herein,an oxygen-doped porous g-C_(3)N_(4)photocatalyst modified with atomically dispersed Fe(Fe_(1)/OPCN)issuccessfully prepared and exhibits significant superiority in removing refractory sulfonic azo contaminants fromwater via catalyst-contaminant interaction.The elimination performance of Fe_(1)/OPCN towards acid red 9,acidred 13 and amaranth containing similar azonaphthalene structure and increasing sulfonic acid groups increasesgradually.The amaranth degradation rate of Fe_(1)/OPCN is 17.7 and 6.1 times as that of homogeneous Fenton andOPCN,respectively.In addition,Fe_(1)/OPCN also has more outstanding removal activities towards other con-taminantswith sulfonic acid and azo groups alone.The considerable enhancement for removing sulfonic azocontaminants of Fe_(1)/OPCN is mainly ascribed to the following aspects:(1)The modified Fe could enhance theadsorption towards sulfonic azo compounds to accelerate the mass transfer,act as e^(-)acceptor to promoteinterfacial charge separation,and trigger the self-Fenton reaction to convert in-situ generated H_(2)O_(2)into·OH.(2)Fe(Ⅲ)could coordinate with-N=N-to form d-πconjugation,which could attract e^(-)transfer to attack-N=N-bond.Meanwhile,the inhibited charge recombination could release more free h^(þ)to oxidize sulfonicacid groups into SO4^(-)·.(3)Under the cooperation of abundant multiple active species(·O_(2)^(-),h^(þ),e^(-),·OH,SO4^(-)·)formed during the degradation reaction,sulfonic azo compounds could be completely mineralized into harmlesssmall molecules(CO_(2),H_(2)O,etc.)by means of-N=N-cleavage,hydroxyl substitution,and aromatic ringopening.This work offers a novel approach for effectively eliminating refractory sulfonic azo compounds fromwastewater.展开更多
As the“fourth messenger”of epigenetic regulation,metabolites playa spatiotemporally specific regulatory role in kidney regeneration by dynamically reshaping the state of chromatin modifications.This review systemati...As the“fourth messenger”of epigenetic regulation,metabolites playa spatiotemporally specific regulatory role in kidney regeneration by dynamically reshaping the state of chromatin modifications.This review systematically expounds the coordinated mechanism of the dual axes of succinate/H3K9ac andα-ketoglutarate(α-KG)/TET enzymes:Succinate activates regeneration-related genes by regulating histone acetylation(H3K9ac),whileα-KG relieves the epigenetic repression of the Wnt pathway through TET-mediated DNA demethylation.The dynamic balance between the two maintains epigenetic plasticity.Multi-omics integration strategies(such as Gaussian graphical models and deep learning frameworks)and single-cell epigenetic tracking technologies(such as spatial metabolomics)have revealed the regulation of metabolite gradients on cellular heterogeneity and the immune microenvironment.The coordinated application of metabolite precursor supplementation(such as NAD precursors)and dynamic monitoring systems(such as isotope tracing and artifi cial intelligence models)has promoted the shift of metabolic medicine from the“static replacement”paradigm to the“dynamic reshaping”paradigm.However,technical bottlenecks(such as insuffi cient multimodal integration)and clinical translation pitfalls(such as challenges in standardized production)still need to be overcome.In the future,through the development of“metabolism-immunity”co-regulatory strategies and intelligent closed-loop systems,it is expected to achieve precise interventions for kidney regeneration and disease treatment.展开更多
With the help of a modified mapping method and a new mapping method, we re-study the （3＋1）-dimensional Burgers equation, and derive two families of variable separation solutions. By selecting appropriate functions ...With the help of a modified mapping method and a new mapping method, we re-study the （3＋1）-dimensional Burgers equation, and derive two families of variable separation solutions. By selecting appropriate functions in the variable separation solution, we discuss the interaction behaviors among taper-like, plateau-type rings, and rectangle-type embed-solitons in the periodic wave background. All the interaction behaviors are completely elastic, and no phase shift appears after interaction.展开更多
In this work,we fabricated three kinds of Ag/Fe2O3 model catalysts with different morphologies to study the interfacial interactions between Ag and Fe2O3,and how they affected the catalytic activity in hydrogenation o...In this work,we fabricated three kinds of Ag/Fe2O3 model catalysts with different morphologies to study the interfacial interactions between Ag and Fe2O3,and how they affected the catalytic activity in hydrogenation of p-nitrophenol was explored.The hydrothermal method was used to synthesize the metal oxide supported silver catalyst,with various morphologies including nanoplates(NPs),nanospheres(NSs),and nanocubes(NCs).The crystal structure,morphology and surface elements of the composite were investigated by various measurements,such as X-ray diffraction(XRD),scanning electron microscopy(SEM),transmission electron microscopy(TEM)and X-ray photoelectron spectroscopy(XPS).The catalytic activity was also evaluated by the reduction of p-nitrophenol to p-aminophenol.It was found that the activities of the above catalysts varied with the morphology of the support.Among them,Ag/Fe2O3 NPs promoted the highest performance,Ag/Fe2O3 NSs were slightly inferior,and Ag/Fe2O3 NCs were the worst.At last,we ascribed the remarkable activity of Ag/Fe2O3 NPs to the strong metal-support interactions between Ag and Fe2O3.展开更多
With the aid of the Painlevé analysis, we obtain residual symmetries for a new(3+1)-dimensional generalized Kadomtsev–Petviashvili(gKP) equation. The residual symmetry is localized and the finite transformation ...With the aid of the Painlevé analysis, we obtain residual symmetries for a new(3+1)-dimensional generalized Kadomtsev–Petviashvili(gKP) equation. The residual symmetry is localized and the finite transformation is proposed by introducing suitable auxiliary variables. In addition, the interaction solutions of the(3+1)-dimensional gKP equation are constructed via the consistent Riccati expansion method. Particularly, some analytical soliton-cnoidal interaction solutions are discussed in graphical way.展开更多
Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2...Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.展开更多
Based on the Hirota bilinear method,the second extended(3+1)-dimensional Jimbo–Miwa equation is established.By Maple symbolic calculation,lump and lump-kink soliton solutions are obtained.The interaction solutions be...Based on the Hirota bilinear method,the second extended(3+1)-dimensional Jimbo–Miwa equation is established.By Maple symbolic calculation,lump and lump-kink soliton solutions are obtained.The interaction solutions between the lump and multi-kink soliton,and the interaction between the lump and triangular periodic soliton are derived by combining a multi-exponential function or trigonometric sine and cosine functions with quadratic functions.Furthermore,periodiclump wave solution is derived via the ansatz including hyperbolic and trigonometric functions.Finally,3D plots,2D curves,density plots,and contour plots with particular choices of the suitable parameters are depicted to illustrate the dynamical features of these solutions.展开更多
The(3+1)-dimensional Burgers equation, which describes nonlinear waves in turbulence and the interface dynamics,is considered. Two types of semi-rational solutions, namely, the lump–kink solution and the lump–two ki...The(3+1)-dimensional Burgers equation, which describes nonlinear waves in turbulence and the interface dynamics,is considered. Two types of semi-rational solutions, namely, the lump–kink solution and the lump–two kinks solution, are constructed from the quadratic function ansatz. Some interesting features of interactions between lumps and other solitons are revealed analytically and shown graphically, such as fusion and fission processes.展开更多
A new compound 3-（2-（3,5-diphenyl-4,5-dihydropyrazol-1-yl）thiazol-4-yl）-2Hchromen-2-one was synthesized by cyclocondensation of 3,5-diphenyl-4,5-dihydropyrazole-1-carbothioamide with 3-（2-bromoacetyl）-2H-chromen...A new compound 3-（2-（3,5-diphenyl-4,5-dihydropyrazol-1-yl）thiazol-4-yl）-2Hchromen-2-one was synthesized by cyclocondensation of 3,5-diphenyl-4,5-dihydropyrazole-1-carbothioamide with 3-（2-bromoacetyl）-2H-chromen-2-one in ethanol at reflux for 2hrs. The compound was characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction analysis. The newly synthesized compound（C27H19N3O2S） crystallizes in the triclinic system, space group P1 with a = 5.2476（6）, b = 18.289（2）, c = 23.115（3） , α = 93.546（7）, β = 94.715（6）, γ = 92.347（7）°, V = 2204.3（4）3, Z = 4, Mr = 449.51, crystal size = 0.38 mm × 0.22 mm × 0.16 mm,（I 2σ（I）） = 35317, 9736, 3785, Rint = 0.081,（Δρ）max = 0.19 and（Δρ）min = –0.24 e·-3. DNA interaction studies revealed that the target compound strongly interacts with DNA through an intercalation binding mode and the binding constant of the compound is 7.45 × 104 M-1.展开更多
In this paper,we give the general interaction solution to the(3+1)-dimensional Jimbo–Miwa equation.The general interaction solution contains the classical interaction solution.As an example,by using the generalized b...In this paper,we give the general interaction solution to the(3+1)-dimensional Jimbo–Miwa equation.The general interaction solution contains the classical interaction solution.As an example,by using the generalized bilinear method and symbolic computation by using Maple software,novel interaction solutions under certain constraints of the(3+1)-dimensional Jimbo–Miwa equation are obtained.Via three-dimensional plots,contour plots and density plots with the help of Maple,the physical characteristics and structures of these waves are described very well.These solutions greatly enrich the exact solutions to the(3+1)-dimensional Jimbo–Miwa equation found in the existing literature.展开更多
In this paper,we mainly focus on proving the existence of lump solutions to a generalized(3+1)-dimensional nonlinear differential equation.Hirota’s bilinear method and a quadratic function method are employed to deri...In this paper,we mainly focus on proving the existence of lump solutions to a generalized(3+1)-dimensional nonlinear differential equation.Hirota’s bilinear method and a quadratic function method are employed to derive the lump solutions localized in the whole plane for a(3+1)-dimensional nonlinear differential equation.Three examples of such a nonlinear equation are presented to investigate the exact expressions of the lump solutions.Moreover,the 3d plots and corresponding density plots of the solutions are given to show the space structures of the lump waves.In addition,the breath-wave solutions and several interaction solutions of the(3+1)-dimensional nonlinear differential equation are obtained and their dynamics are analyzed.展开更多
In this paper,a new(3+1)-dimensional nonlinear evolution equation is introduced,through the generalized bilinear operators based on prime number p=3.By Maple symbolic calculation,one-,two-lump,and breather-type period...In this paper,a new(3+1)-dimensional nonlinear evolution equation is introduced,through the generalized bilinear operators based on prime number p=3.By Maple symbolic calculation,one-,two-lump,and breather-type periodic soliton solutions are obtained,where the condition of positiveness and analyticity of the lump solution are considered.The interaction solutions between the lump and multi-kink soliton,and the interaction between the lump and breather-type periodic soliton are derived,by combining multi-exponential function or trigonometric sine and cosine functions with a quadratic one.In addition,new interaction solutions between a lump,periodic-solitary waves,and one-,two-or even three-kink solitons are constructed by using the ansatz technique.Finally,the characteristics of these various solutions are exhibited and illustrated graphically.展开更多
Angelica dahurica is commonly referred to as ‘Baizhi’ in China and has been noted for its therapeutic significance. The major active ingredients of Angelica dahurica is coumarin, which is reported as a kind of poten...Angelica dahurica is commonly referred to as ‘Baizhi’ in China and has been noted for its therapeutic significance. The major active ingredients of Angelica dahurica is coumarin, which is reported as a kind of potent inhibitor of cytochrome P450 enzymes (CYP450s). The aim of this study was to investigate the inhibition of CYP3A enzymes by total coumarin extract (TCE) obtained from dried root of Angelica dahurica by using in situ single pass intestinal perfusion (SPIP) and in situ liver perfusion in rats. When midazolam (MDZ) which is a substrate of CYP3A co-perfused with TCE (198 μg/mL) from Baizhi in duodenum and ileum segments, the Peff of MDZ has increased significantly compared with the MDZ single perfused group (p 0.05) (n = 6). During in situ liver perfusion study, the results demonstrated that, 3 days oral administration of TCE obtained from Baizhi could significantly reduce the elimination rate of MDZ in the perfusate (p Angelica dahurica extract co-administrated with drugs which are the substrates of CYP3A, much more attention should be paid rather than that of other CYP450 enzymes. These findings may facilitate in predicting possible herb-drug interactions (HDIs) when Angelica dahurica is used in combination with other drugs, and decrease the incidence of the CYP450-mediated HDIs.展开更多
In order to explore the effect mechanism of solvent on the synthesis of the metal organic framework materials, the microscopic interaction between solvent and framework and the effects of N,N-dimethyl-formamide(DMF) o...In order to explore the effect mechanism of solvent on the synthesis of the metal organic framework materials, the microscopic interaction between solvent and framework and the effects of N,N-dimethyl-formamide(DMF) or N-methyl- 2-pyrrolidone(NMP) on solvothermal synthesis of [Zn4O(BDC)3]8 were investigated through a combined DFT and experimental study. XRD and SEM showed that the absorbability of NMP in the pore of [Zn4O(BDC)3]8 was weaker than that of DMF. The thermal decomposition temperature of [Zn4O(BDC)3]8 synthesized in DMF was higher than that in NMP according to TG and FT-IR. In addition, the nitrogen sorption isotherms indicated that NMP improved gas sorption property of [Zn4O(BDC)3]8. The COSMO optimized calculations indicated that the total energy of Zn4O(BDC)3 in NMP was higher than that in DMF, and compared with non-solvent system, the charge of zinc atoms decreased and the charge value was the smallest in NMP. Furthermore, the interaction of DMF, NMP or DEF in [Zn4O(BDC)3]8 crystal model was calculated by DFT method. The results suggested that NMP should be easier to be removed from pore of materials than DMF from the point of view of energy state. It can be concluded that NMP was a favorable solvent to synthesize [Zn4O(BDC)3]8 and the microscopic mechanism was that the binding force between Zn4O(BDC)3 and NMP molecule was weaker than DMF.展开更多
基金support from Zhejiang Provincial Natural Science Foundation of China(LZ23B060001).
文摘Supported metal oxide catalysts have garnered significantattention in oxidative dehydrogenation(ODH)due to their tunable metal-support interactions.The pentacoordinate Al^(3+)(Al_(V)^(3+))in γ-Al_(2)O_(3)supports plays a pivotal role in modulating metal-support interaction.This study investigates oxalic acid(OA)pretreatment as a defect engineering strategy to enhance the catalytic performance of CeO_(2)/γ-Al_(2)O_(3)in cyclohexane ODH.Through integrated characterization(XRD,27Al MAS NMR,H_(2)-TPR,TPRO,MS,XPS)and catalytic testing,we demonstrate that optimal OA treatment(1:10 ratio)eliminates 100%of surface Al_(V)^(3+)defects while enhancing CeO_(2)crystallinity and interfacial oxygen mobility.The removal of Al_(V)^(3+)species restructures metal-support interaction,accelerating interfacial oxygen mobility.In oxidation dehydrogenation of cyclohexane,the modified CeO_(2)/γ-Al_(2)O_(3)achieves 29%of cyclohexane conversion with stable selectivity of 49%cyclohexene.These findingsprovide an initial framework for designing redox-active catalysts via targeted support modificationin CeO_(2)/γ-Al_(2)O_(3)systems,emphasizing the relationship between metal-support interaction and oxygen mobility.
基金supported by the National Natural Science Foundation of China(grant no.82370015).
文摘The 3CL protease, a highly conserved enzyme in the coronavirus, plays a crucial role in the viral life cycle by facilitating viral replication through precise cleavage of polyproteins. Beyond its proteolytic function, the 3CL protease also engages in intricate interactions with host cell proteins involved in critical cellular processes such as transcription, translation, and nuclear-cytoplasmic transport, effectively hijacking cellular machinery to promote viral replication. Additionally, it disrupts innate immune signaling pathways, suppresses interferon activity and cleaves antiviral proteins. Furthermore, it modulates host cell death pathways including pyroptosis and apoptosis, interferes with autophagy and inhibits stress granule formation to maintain viral infection and exacerbate viral pathogenesis. This review highlights the molecular mechanisms by which the 3CL protease orchestrates virus-host interactions, emphasizing its central role in coronavirus pathogenesis and highlighting potential therapeutic targets for future interventions.
基金supported by the National Key R&D Program of China(No.2023YFC3081200)the National Natural Science Foundation of China(No.42077264)the Scientific Research Project of PowerChina Huadong Engineering Corporation Limited(HDEC-2022-0301).
文摘Rock discontinuities control rock mechanical behaviors and significantly influence the stability of rock masses.However,existing discontinuity mapping algorithms are susceptible to noise,and the calculation results cannot be fed back to users timely.To address this issue,we proposed a human-machine interaction(HMI)method for discontinuity mapping.Users can help the algorithm identify the noise and make real-time result judgments and parameter adjustments.For this,a regular cube was selected to illustrate the workflows:(1)point cloud was acquired using remote sensing;(2)the HMI method was employed to select reference points and angle thresholds to detect group discontinuity;(3)individual discontinuities were extracted from the group discontinuity using a density-based cluster algorithm;and(4)the orientation of each discontinuity was measured based on a plane fitting algorithm.The method was applied to a well-studied highway road cut and a complex natural slope.The consistency of the computational results with field measurements demonstrates its good accuracy,and the average error in the dip direction and dip angle for both cases was less than 3.Finally,the computational time of the proposed method was compared with two other popular algorithms,and the reduction in computational time by tens of times proves its high computational efficiency.This method provides geologists and geological engineers with a new idea to map rapidly and accurately rock structures under large amounts of noises or unclear features.
基金supported by the National Natural Science Foundation of China(No.42077192)the National Key Basic Research&Development Program of China(No.2020YFA0607802).
文摘In the context of the prevalent winter air quality issues in China marked by declining PM_(2.5)and rising O_(3),this study employed amodified WRF-Chem model to examine the aerosol radiation interaction(ARI),heterogeneous chemistry(AHC),and their combined impact(ALL)on the variations in O_(3)and PM_(2.5)during the 2014–2020 in eastern China.Our analysis confirmed that ARI curtailed O_(3)while elevating PM_(2.5).AHC reduced O_(3)through heterogeneous absorption of NOx and hydroxideswhile notably fostering fine-grained sulfate,resulting in a PM_(2.5)increase.Emission reductions mitigated the inhibitory impact of ARI on meteorological fields and photolysis rates.Emission reduction individually without aerosol feedback led to a 5.43 ppb O_(3)increase and a 22.89μg/m^(3)PM_(2.5)decrease.ARI and AHC amplified the emission-reduction-induced(ERI)O_(3)rise by 1.83 and 0.31 ppb,respectively.The response of ARI to emission diminution brought about a modest PM_(2.5)increase of 0.31μg/m^(3).Conversely,AHC,acting as the primary contributor,caused a noteworthy PM_(2.5)decrease of 4.60μg/m^(3).As efforts concentrate on reducing PM_(2.5),the promotion of ARI on PM_(2.5)counterbalanced the efficacy of emission reduction and the AHC-induced strengthening of PM_(2.5)decrease.The ALL magnified the ERI O_(3)increase by 38.9%and PM_(2.5)decrease by 18.7%.Sensitivity experiments with different degrees of emission reduction demonstrated a consistent linear relationship between the ALL-induced enhancement of O_(3)increase and PM_(2.5)decrease to the ERI PM_(2.5)decline.Our investigation revealed the complex connection between emissions and aerosol feedback in influencing air quality.
基金funded by the National Natural Science Foundation of China(32001824,31972198)supported by the Startup Fund for Young Faculty at SJTU(Shanghai Jiao Tong University)High Level Innovation Team and Distinguished Scholar Project of Guangxi Universities and Colleges(2020[6]).
文摘The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T1R1/T1R3-Venus-flytrap domain(VFT)receptor.The binding site,conformational changes,and binding free energy between umami peptides and T1R1/T1R3-VFT were analyzed through molecular modeling,molecular docking,and molecular dynamics simulations.The receptor model constructed using AlphaFold2 has the best rationality.The molecular docking results showed that umami peptides primarily bound to T1R1-VFT through hydrogen bonding,with key binding residues such as Thr149,Arg151,and Asp108.The binding of umami peptides led to a more stable complex system,and the positively charged amino acids contributed positively to the overall binding free energy.This study provides theoretical support for the development of a better understanding of the interaction between umami substances and the umami receptor.
基金supported by the Natural Science Foundation of Jiangsu Province(BK20221541)National Natural Science Foundation of China(21707052)Jiangsu Agriculture Science and Technology Innovation Fund(CX(20)3108).
文摘Herein,an oxygen-doped porous g-C_(3)N_(4)photocatalyst modified with atomically dispersed Fe(Fe_(1)/OPCN)issuccessfully prepared and exhibits significant superiority in removing refractory sulfonic azo contaminants fromwater via catalyst-contaminant interaction.The elimination performance of Fe_(1)/OPCN towards acid red 9,acidred 13 and amaranth containing similar azonaphthalene structure and increasing sulfonic acid groups increasesgradually.The amaranth degradation rate of Fe_(1)/OPCN is 17.7 and 6.1 times as that of homogeneous Fenton andOPCN,respectively.In addition,Fe_(1)/OPCN also has more outstanding removal activities towards other con-taminantswith sulfonic acid and azo groups alone.The considerable enhancement for removing sulfonic azocontaminants of Fe_(1)/OPCN is mainly ascribed to the following aspects:(1)The modified Fe could enhance theadsorption towards sulfonic azo compounds to accelerate the mass transfer,act as e^(-)acceptor to promoteinterfacial charge separation,and trigger the self-Fenton reaction to convert in-situ generated H_(2)O_(2)into·OH.(2)Fe(Ⅲ)could coordinate with-N=N-to form d-πconjugation,which could attract e^(-)transfer to attack-N=N-bond.Meanwhile,the inhibited charge recombination could release more free h^(þ)to oxidize sulfonicacid groups into SO4^(-)·.(3)Under the cooperation of abundant multiple active species(·O_(2)^(-),h^(þ),e^(-),·OH,SO4^(-)·)formed during the degradation reaction,sulfonic azo compounds could be completely mineralized into harmlesssmall molecules(CO_(2),H_(2)O,etc.)by means of-N=N-cleavage,hydroxyl substitution,and aromatic ringopening.This work offers a novel approach for effectively eliminating refractory sulfonic azo compounds fromwastewater.
基金funded by Medical Science Research Project of Hebei(No.20220364).
文摘As the“fourth messenger”of epigenetic regulation,metabolites playa spatiotemporally specific regulatory role in kidney regeneration by dynamically reshaping the state of chromatin modifications.This review systematically expounds the coordinated mechanism of the dual axes of succinate/H3K9ac andα-ketoglutarate(α-KG)/TET enzymes:Succinate activates regeneration-related genes by regulating histone acetylation(H3K9ac),whileα-KG relieves the epigenetic repression of the Wnt pathway through TET-mediated DNA demethylation.The dynamic balance between the two maintains epigenetic plasticity.Multi-omics integration strategies(such as Gaussian graphical models and deep learning frameworks)and single-cell epigenetic tracking technologies(such as spatial metabolomics)have revealed the regulation of metabolite gradients on cellular heterogeneity and the immune microenvironment.The coordinated application of metabolite precursor supplementation(such as NAD precursors)and dynamic monitoring systems(such as isotope tracing and artifi cial intelligence models)has promoted the shift of metabolic medicine from the“static replacement”paradigm to the“dynamic reshaping”paradigm.However,technical bottlenecks(such as insuffi cient multimodal integration)and clinical translation pitfalls(such as challenges in standardized production)still need to be overcome.In the future,through the development of“metabolism-immunity”co-regulatory strategies and intelligent closed-loop systems,it is expected to achieve precise interventions for kidney regeneration and disease treatment.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11005092)the Undergraduate Scientific and Technological Innovation Project of Zhejiang Province of China (Grant No. 2012R412018)the Undergraduate Innovative Base Program of Zhejiang A & F University
文摘With the help of a modified mapping method and a new mapping method, we re-study the （3＋1）-dimensional Burgers equation, and derive two families of variable separation solutions. By selecting appropriate functions in the variable separation solution, we discuss the interaction behaviors among taper-like, plateau-type rings, and rectangle-type embed-solitons in the periodic wave background. All the interaction behaviors are completely elastic, and no phase shift appears after interaction.
基金financially supported by the 111 Project of the Ministry of Science and Technology of China(No.B17019)Talent Project of Southwest University of the Ministry of Education of China(No.SWU115034)。
文摘In this work,we fabricated three kinds of Ag/Fe2O3 model catalysts with different morphologies to study the interfacial interactions between Ag and Fe2O3,and how they affected the catalytic activity in hydrogenation of p-nitrophenol was explored.The hydrothermal method was used to synthesize the metal oxide supported silver catalyst,with various morphologies including nanoplates(NPs),nanospheres(NSs),and nanocubes(NCs).The crystal structure,morphology and surface elements of the composite were investigated by various measurements,such as X-ray diffraction(XRD),scanning electron microscopy(SEM),transmission electron microscopy(TEM)and X-ray photoelectron spectroscopy(XPS).The catalytic activity was also evaluated by the reduction of p-nitrophenol to p-aminophenol.It was found that the activities of the above catalysts varied with the morphology of the support.Among them,Ag/Fe2O3 NPs promoted the highest performance,Ag/Fe2O3 NSs were slightly inferior,and Ag/Fe2O3 NCs were the worst.At last,we ascribed the remarkable activity of Ag/Fe2O3 NPs to the strong metal-support interactions between Ag and Fe2O3.
基金supported by the National Natural Science Foundation of China (Grant Nos. 11835011 and 12074343)。
文摘With the aid of the Painlevé analysis, we obtain residual symmetries for a new(3+1)-dimensional generalized Kadomtsev–Petviashvili(gKP) equation. The residual symmetry is localized and the finite transformation is proposed by introducing suitable auxiliary variables. In addition, the interaction solutions of the(3+1)-dimensional gKP equation are constructed via the consistent Riccati expansion method. Particularly, some analytical soliton-cnoidal interaction solutions are discussed in graphical way.
基金Supported by the Fund of National High Technology Research and Development Program (863 Program, No. 2006AA02Z312)
文摘Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.
文摘Based on the Hirota bilinear method,the second extended(3+1)-dimensional Jimbo–Miwa equation is established.By Maple symbolic calculation,lump and lump-kink soliton solutions are obtained.The interaction solutions between the lump and multi-kink soliton,and the interaction between the lump and triangular periodic soliton are derived by combining a multi-exponential function or trigonometric sine and cosine functions with quadratic functions.Furthermore,periodiclump wave solution is derived via the ansatz including hyperbolic and trigonometric functions.Finally,3D plots,2D curves,density plots,and contour plots with particular choices of the suitable parameters are depicted to illustrate the dynamical features of these solutions.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11501323,11701323,and 11605102)。
文摘The(3+1)-dimensional Burgers equation, which describes nonlinear waves in turbulence and the interface dynamics,is considered. Two types of semi-rational solutions, namely, the lump–kink solution and the lump–two kinks solution, are constructed from the quadratic function ansatz. Some interesting features of interactions between lumps and other solitons are revealed analytically and shown graphically, such as fusion and fission processes.
基金supported by the Higher Education Commission(HEC),Govt.of Pakistan
文摘A new compound 3-（2-（3,5-diphenyl-4,5-dihydropyrazol-1-yl）thiazol-4-yl）-2Hchromen-2-one was synthesized by cyclocondensation of 3,5-diphenyl-4,5-dihydropyrazole-1-carbothioamide with 3-（2-bromoacetyl）-2H-chromen-2-one in ethanol at reflux for 2hrs. The compound was characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction analysis. The newly synthesized compound（C27H19N3O2S） crystallizes in the triclinic system, space group P1 with a = 5.2476（6）, b = 18.289（2）, c = 23.115（3） , α = 93.546（7）, β = 94.715（6）, γ = 92.347（7）°, V = 2204.3（4）3, Z = 4, Mr = 449.51, crystal size = 0.38 mm × 0.22 mm × 0.16 mm,（I 2σ（I）） = 35317, 9736, 3785, Rint = 0.081,（Δρ）max = 0.19 and（Δρ）min = –0.24 e·-3. DNA interaction studies revealed that the target compound strongly interacts with DNA through an intercalation binding mode and the binding constant of the compound is 7.45 × 104 M-1.
基金Supported by the National Natural Science Foundation of China(11661060)Program for Young Talents of Science and Technology in Universities of Inner Mongolia Autonomous Region(NJYT-20-A06)the Natural Science Foundation of Inner Mongolia Autonomous Region of China(2018LH01013).
文摘In this paper,we give the general interaction solution to the(3+1)-dimensional Jimbo–Miwa equation.The general interaction solution contains the classical interaction solution.As an example,by using the generalized bilinear method and symbolic computation by using Maple software,novel interaction solutions under certain constraints of the(3+1)-dimensional Jimbo–Miwa equation are obtained.Via three-dimensional plots,contour plots and density plots with the help of Maple,the physical characteristics and structures of these waves are described very well.These solutions greatly enrich the exact solutions to the(3+1)-dimensional Jimbo–Miwa equation found in the existing literature.
基金supported by the National Natural Science Foundation of China(Nos.12101572,12371256)2023 Shanxi Province Graduate Innovation Project(No.2023KY614)the 19th Graduate Science and Technology Project of North University of China(No.20231943)。
文摘In this paper,we mainly focus on proving the existence of lump solutions to a generalized(3+1)-dimensional nonlinear differential equation.Hirota’s bilinear method and a quadratic function method are employed to derive the lump solutions localized in the whole plane for a(3+1)-dimensional nonlinear differential equation.Three examples of such a nonlinear equation are presented to investigate the exact expressions of the lump solutions.Moreover,the 3d plots and corresponding density plots of the solutions are given to show the space structures of the lump waves.In addition,the breath-wave solutions and several interaction solutions of the(3+1)-dimensional nonlinear differential equation are obtained and their dynamics are analyzed.
基金supported by the National Natural Science Foundation of China No.11835011 and No.11675146。
文摘In this paper,a new(3+1)-dimensional nonlinear evolution equation is introduced,through the generalized bilinear operators based on prime number p=3.By Maple symbolic calculation,one-,two-lump,and breather-type periodic soliton solutions are obtained,where the condition of positiveness and analyticity of the lump solution are considered.The interaction solutions between the lump and multi-kink soliton,and the interaction between the lump and breather-type periodic soliton are derived,by combining multi-exponential function or trigonometric sine and cosine functions with a quadratic one.In addition,new interaction solutions between a lump,periodic-solitary waves,and one-,two-or even three-kink solitons are constructed by using the ansatz technique.Finally,the characteristics of these various solutions are exhibited and illustrated graphically.
文摘Angelica dahurica is commonly referred to as ‘Baizhi’ in China and has been noted for its therapeutic significance. The major active ingredients of Angelica dahurica is coumarin, which is reported as a kind of potent inhibitor of cytochrome P450 enzymes (CYP450s). The aim of this study was to investigate the inhibition of CYP3A enzymes by total coumarin extract (TCE) obtained from dried root of Angelica dahurica by using in situ single pass intestinal perfusion (SPIP) and in situ liver perfusion in rats. When midazolam (MDZ) which is a substrate of CYP3A co-perfused with TCE (198 μg/mL) from Baizhi in duodenum and ileum segments, the Peff of MDZ has increased significantly compared with the MDZ single perfused group (p 0.05) (n = 6). During in situ liver perfusion study, the results demonstrated that, 3 days oral administration of TCE obtained from Baizhi could significantly reduce the elimination rate of MDZ in the perfusate (p Angelica dahurica extract co-administrated with drugs which are the substrates of CYP3A, much more attention should be paid rather than that of other CYP450 enzymes. These findings may facilitate in predicting possible herb-drug interactions (HDIs) when Angelica dahurica is used in combination with other drugs, and decrease the incidence of the CYP450-mediated HDIs.
基金Project(51104185)supported by the National Natural Science Foundation of ChinaProject(2010QZZD003)supported by the Key Project of Central South University of Fundamental Research Funds for the Central Universities of China
文摘In order to explore the effect mechanism of solvent on the synthesis of the metal organic framework materials, the microscopic interaction between solvent and framework and the effects of N,N-dimethyl-formamide(DMF) or N-methyl- 2-pyrrolidone(NMP) on solvothermal synthesis of [Zn4O(BDC)3]8 were investigated through a combined DFT and experimental study. XRD and SEM showed that the absorbability of NMP in the pore of [Zn4O(BDC)3]8 was weaker than that of DMF. The thermal decomposition temperature of [Zn4O(BDC)3]8 synthesized in DMF was higher than that in NMP according to TG and FT-IR. In addition, the nitrogen sorption isotherms indicated that NMP improved gas sorption property of [Zn4O(BDC)3]8. The COSMO optimized calculations indicated that the total energy of Zn4O(BDC)3 in NMP was higher than that in DMF, and compared with non-solvent system, the charge of zinc atoms decreased and the charge value was the smallest in NMP. Furthermore, the interaction of DMF, NMP or DEF in [Zn4O(BDC)3]8 crystal model was calculated by DFT method. The results suggested that NMP should be easier to be removed from pore of materials than DMF from the point of view of energy state. It can be concluded that NMP was a favorable solvent to synthesize [Zn4O(BDC)3]8 and the microscopic mechanism was that the binding force between Zn4O(BDC)3 and NMP molecule was weaker than DMF.
