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Chinese Journal of Chemical Physics 2006年第1期19卷 43-46页

作者： Xiao-yan Wang Shi-liang Ding jin-dong xie Peng-cheng Wang Wei-gang Zhong Department of RadioloEy Taishan Medical School Taian 271000 China School of Physics and Microelectronics Shandong University ji＇nan 250100 China

The vibrational levels and potential energy surface of a stable structure for S2O in the excited electronic states C^1A＇ were carried out with algebraic method. The vibrational spectra were obtained （with total quantum number v=20） by fitting 30 spectra data. The fitted rms（root mean square） error based on the Hamiltonian witb 9 parameters was 2.40 cm^-1. The dissociation energy and force constant were also determined by the analytical potential energy surface. The method is proved to be effective by comparing these results with the experimental data.

关键词： S2O3 Energy level Potential energy surface

Clinical evaluation of serum concentrationsof intercellular adhesion molecule-1 in patients with colorectal cancer

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World Journal of Gastroenterology 2005年第27期11卷 4250-4253页

作者： Xu Kang Fang Wang jin-dong xie Jun Cao Pei-Zhong Xian Department of Gastrointestinal Surgery Affiliated Hospital Guangdong Medical CollegeZhanjiang 524001 Guangdong Province China South china sea Institute of Oceanology Chinese Academy of Sciences Guangzhou 510301 Guangdong ProvinceChina Department of Pathology Affiliated Hospital Guangdong Medical College Zhanjiang 524001 Guangdong Province China

AIM： To investigate the correlation between the serum soluble intercellular adhesion molecule-1 （sICAM-1） and the clinicopathologic features and to evaluate the possible prognostic significance of sICAM-1 concentration in colorectal ***： A total of 56 patients （mean age 57.3 years） having transitional cell carcinoma of the colorectal and 25 control patients （mean age 42.6 years） were enrolled in the study. The serum samples of the patients were obtained on the day before surgery. Sera were obtained by centrifugation, and stored at -80℃ until assay. Serum concentrations of ICAM-1 were measured with enzymelinked immunoassay. Differences between the two groups were analyzed by Student＇s ***： No significant increase of serum slCAM-1 could be demonstrated in the Dukes A1 patients （352.63±61.82μg/L） compared to the control group （345.72±49.81 μg/L,/〉〉0.05）, Dukes A1 patients （352.63±61.82 μg/L）compared to Dukes A2,3 patients （491.17±86.36μg/L,P〈0.05）. Furthermore, the patients with Dukes B had significantly higher serum concentrations of sICAM-1 than those of the control group （496.82±93.04μg/L vs 345.72±49.81μg/L, P〈0.01）. Compared with Dukes A2,3,B colorectal cancer patients, patients with more advanced clinical stage （Dukes C and D） had higher levels of sICAM-1 （743.68±113.74 μg/L vs491.17±86.36μg/L and 496.82±93.04 μg/L, P〈0.001）. The difference was statistically significant in sICAM-1 levels between patients with positive lymph node status and those without lymph node involvement （756.25±125.57μg/L vs 445.62±69.18 μg/L, P〈0.001）.Patients with poorly differentiated colorectal cancer had a higher level of slCAIVl-1 than those with differentiated and highly differentiated cancer （736.49±121.97μg/L vs410.23±67.47 μg/L, P〈0.001）.CONCLUSION： In this study, serum ICAM-1 levels were found to be related to tumor presence, clinical stages,and grade. Increased ICAM-1 in patients with colorectal cancer which should be considered when the diagnostic and/or p

关键词： slCAM-1 Colorectal cancer Tumor metastasis,Clinicopathological factors

Turbulent Agglomeration of Microparticles in a Cylinder Wake Flow Using LES-DEM:Focusing on the Effect of the Reynolds Number

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Journal of Thermal Science 2025年第1期34卷 34-49页

作者： WANG Shuang MU Lin LI Xue xie Jun dong Ming School of Energy and Power Engineering Dalian University of TechnologyDalian 116024China School of Optical Information and Energy Engineering Wuhan Institute of TechnologyWuhan 430205China School of Energy and Environment Shenyang Aerospace UniversityShenyang 110136China

Turbulent agglomeration is viewed as a promising technology for enhancing fine particle removal *** better understand particle transport,agglomeration behaviors,and fluid-particle interactions,we numerically explored these phenomena under cylindrical vortex wake influence using a coupled large eddy simulation and discrete element method(LES-DEM)*** validity of the LES approach was verified by comparison with available direct numerical simulation(DNS)*** adopted the Johnson-Kendall-Roberts(JKR)contact model for particle-particle *** particle dispersion and agglomeration characteristics of particles with different diameters(d_(p)=2-20μm)in the laminar and transition of shear layer(TrSL)flow regimes were *** particles were concentrated at the vortex centers,while larger particles accumulated around the *** agglomeration efficiency exhibited an M-shaped profile spanwise(y-direction).With increasing Reynolds number,the agglomeration efficiency and turbulence intensity *** particle agglomeration efficiency peaks at a certain Reynolds ***,at higher Reynolds numbers,reducing the residence time of particles in the flow field decreases the agglomeration efficiency.

关键词： microparticle particle agglomeration discrete element method large eddy simulation

Investigation into enhanced performance of toluene and Hg0 stimulative abatement over Cr-Mn oxides co-modified columnar activated coke

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Journal of Environmental Sciences 2025年第2期148卷 88-106页

作者： Jiajie Wang Jie Liu Lei Gao dong xie Caiting Li Liping Xiang Huiyu Xiong Jiaqi xie Tianren Zhang Yueguo Pan School of Resources Environment and Safety Engineering University of South ChinaHengyang 421001China National&Local Joint Engineering Research Center for Airborne Pollutants Control and Radioactivity Protection in Buildings Hengyang 421001China Key Laboratory of Prefabricated Building Energy Saving Technology of Hunan Province Hengyang 421001China College of Environmental Science and Engineering Hunan UniversityChangsha 410082China

In this study,a string of Cr-Mnco-modified activated coke catalysts(XCryMn1-y/AC)were prepared to investigate toluene and Hg0 removal *** characterizations including XRD,TEM,SEM,in situ DRIFTS,BET,XPS and H_(2)-TPR showed that 4%Cr0.5Mn0.5/AC had excellent physicochemical properties and exhibited the best toluene and Hg0 removal efficiency at 200◦*** varying the experimental gas components and conditions,it was found that too large weight hourly space velocity would reduce the removal efficiency of toluene and *** O_(2) promoted the abatement of toluene and Hg0,the inhibitory role of H_(2)O and SO_(2) offset the promoting effect of O_(2) to some *** significantly inhibited Hg0 removal,resulting from that toluene was present at concentrations orders of magnitude greater than mercury’s or the catalyst was more prone to adsorb toluene,while Hg0 almost exerted non-existent influence on toluene *** mechanistic analysis showed that the forms of toluene and Hg0 removal included both adsorption and oxidation,where the high-valent metal cations and oxygen vacancy clusters promoted the redox cycle of Cr^(3+)+Mn^(3+)/Mn^(4+)+Cr^(6+)+Mn^(2+),which facilitated the conversion and replenishment of reactive oxygen species in the oxidation process,and even the CrMn1.5O4 spinel structure could provide a larger catalytic interface,thus enhancing the adsorption/oxidation of toluene and ***,its excellent physicochemical properties make it a costeffective potential industrial catalyst with outstanding synergistic toluene and Hg0 removal performance and preeminent resistance to H_(2)O and SO_(2).

关键词： Toluene Element mercury Cr-Mn oxides Activated coke

Insight into catalytic performance and reaction mechanism for toluene total oxidation over Cu-Ce supported catalyst

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Journal of Environmental Sciences 2025年第3期149卷 476-487页

作者： Xuan Liang jin Zhang Juntai Tian Zenghua xie Yue Liu Peng Liu Daiqi Ye School of Environment and Energy South China University of TechnologyGuangzhou 510006China National Engineering Laboratory for VOCs Pollution Control Technology and Equipment Guangzhou 510006China Guangdong Provincial Key Laboratory of Atmospheric Environment and Pollution Control South China University of TechnologyGuangzhou 510006China Guangdong Provincial Engineering and Technology Research Centre for Environmental Risk Prevention and Emergency Disposal South China University of TechnologyGuangzhou 510006China

Herein,three supported catalysts,CuO/Al_(2)O_(3),CeO_(2)/Al_(2)O_(3),and CuO-CeO_(2)/Al_(2)O_(3),were synthesized by the convenient impregnation method to reveal the effect of CeO_(2)addition on catalytic performance and reaction mechanism for toluene *** with CuO/Al_(2)O_(3),the T_(50)and T_(90)(the temperatures at 50%and 90%toluene conversion,respectively)of CuO-CeO_(2)/Al_(2)O_(3)were reduced by 33 and 39°C,respectively.N_(2)adsorptiondesorption experiment,XRD,SEM,EDS mapping,Raman,EPR,H_(2)-TPR,O_(2)-TPD,XPS,NH_(3)-TPD,Toluene-TPD,and in-situ DRIFTS were conducted to characterize these *** excellent catalytic performance of CuO-CeO_(2)/Al_(2)O_(3)could be attributed to its strong coppercerium interaction and high oxygen vacancies ***,in-situ DRIFTS proved that CuO-CeO_(2)/Al_(2)O_(3)promoted the conversion of toluene to benzoate and accelerated the deep degradation path of *** work provided valuable insights into the development of efficient and economical catalysts for volatile organic compounds.

关键词： Cu-Ce supported catalyst Copper-cerium interaction Oxygen vacancies Toluene oxidation Reaction mechanism

Development and verification of the higher-order mode neutron flux calculation code HARMONY2.0

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Nuclear Science and Techniques 2025年第1期36卷 207-225页

作者： Er-Pin Zhang Zi-Ning Ni Nian-Biao Deng jin-Sen xie Yong Liu Tao Yu School of Nuclear Science and Technology University of South ChinaHengyang 421000China Key Laboratory of Advanced Nuclear Energy Design and Safety Ministry of EducationHengyang 421000China Science and Technology on Reactor System Design Technology Laboratory Nuclear Power Institute of ChinaChengdu 610213China

Higher-order modes of the neutron diffusion/transport equation can be used to study the temporal behavior of nuclear reactors and can be applied in modal analysis, transient analysis, and online monitoring of the reactor core. Both the deterministic method and the Monte Carlo(MC) method can be used to solve the higher-order modes. However, MC method, compared to the deterministic method, faces challenges in terms of computational efficiency and α mode calculation stability, whereas the deterministic method encounters issues arising from homogenization-related geometric and energy spectra *** on the higher-order mode diffusion calculation code HARMONY, we developed a new higher-order mode calculation code, HARMONY2.0, which retains the functionality of computing λ and α higher-order modes from HARMONY1.0, but enhances the ability to treat complex geometries and arbitrary energy spectra using the MC-deterministic hybrid two-step strategy. In HARMONY2.0, the mesh homogenized multigroup constants were obtained using OpenMC in the first step,and higher-order modes were then calculated with the mesh homogenized core diffusion model using the implicitly restarted Arnoldi method(IRAM), which was also adopted in the HARMONY1.0 code. In addition, to improve the calculation efficiency, particularly in large higher-order modes, event-driven parallelization/domain decomposition methods are embedded in the HARMONY2.0 code to accelerate the inner iteration of λ∕α mode using OpenMP. Furthermore, the higher-order modes of complex geometric models, such as Hoogenboom and ATR reactors for λ mode and the MUSE-4 experiment facility for the prompt α mode, were computed using diffusion theory.

关键词： Neutron diffusion equation Higher-order modes Global homogenization Two-step method Domain

FK506 contributes to peripheral nerve regeneration by inhibiting neuroinflammatory responses and promoting neuron survival

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Neural Regeneration Research 2025年第7期20卷 2108-2115页

作者： Yuhui Kou Zongxue jin Yusong Yuan Bo Ma Wenyong xie Na Han Department of Trauma and Orthopedics Peking University People’s HospitalBeijingChina National Center for Trauma Medicine Peking University People’s HospitalBeijingChina Key Laboratory of Trauma and Neural Regeneration(Peking University) Ministry of EducationBeijingChina Trauma Medicine Center Peking University People’s HospitalBeijingChina Department of Orthopedics China-Japan Friendship HospitalBeijingChina

FK506(Tacrolimus)is a systemic immunosuppressant approved by the *** and Drug ***506 has been shown to promote peripheral nerve regeneration,however,its precise mechanism of action and its pathways remain *** this study,we established a rat model of sciatic nerve injury and found that FK506 improved the morphology of the injured sciatic nerve,increased the numbers of motor and sensory neurons,reduced inflammatory responses,markedly improved the conduction function of the injured nerve,and promoted motor function *** findings suggest that FK506 promotes peripheral nerve structure recovery and functional regeneration by reducing the intensity of inflammation after neuronal injury and increasing the number of surviving neurons.

关键词： FK506 inflammation motor neurons nerve regeneration neuron peripheral nerve injury sensory neurons

AZD1775 synergizes with SLC7A11 inhibition to promote ferroptosis

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Science China(Life Sciences) 2025年第1期68卷 204-218页

作者： Chen Xiong Hong Ling Yingdan Huang Hanzhi dong Bangxiang xie Qian Hao Xiang Zhou Fudan University Shanghai Cancer Center and Institutes of Biomedical Sciences Fudan UniversityShanghai 200032China Department of Oncology Shanghai Medical CollegeFudan UniversityShanghai 200032China Department of Breast Surgery Fudan University Shanghai Cancer CenterFudan UniversityShanghai 200032China Department of Oncology First Affiliated Hospital of Nanchang UniversityNanchang 330006China Beijing Institute of Hepatology Beijing Youan HospitalCapital Medical UniversityBeijing 100069China Beijing Engineering Research Center for Precision Medicine and Transformation of Hepatitis and Liver Cancer Beijing 100069China Key Laboratory of Breast Cancer in Shanghai Fudan University Shanghai Cancer CenterFudan UniversityShanghai 200032China Shanghai Key Laboratory of Medical Epigenetics International Co-laboratory of Medical Epigenetics and Metabolism(Ministry of Science and Technology)Institutes of Biomedical SciencesFudan UniversityShanghai 200032China

Tumor suppressor p53-mediated cell cycle arrest and DNA damage repair may exert cytoprotective effects against cancer therapies,including WEE1 *** that p53 activation can also lead to multiple types of cell death,the role of this tumor suppressor in WEE1 inhibitor-based therapies remains *** this study,we reported that nucleolar stress-mediated p53 activation enhanced the WEE1 inhibitor AZD1775-induced ferroptosis to suppress lung cancer *** findings showed that AZD1775 promoted ferroptosis by blocking cystine uptake,an action similar to that of ***,inhibition of WEE1 by the WEE1 inhibitors or siRNAs induced compensatory upregulation of SLC7A11,which conferred resistance to ***,AZD1775 prevented the enrichment of H3K9me3,a histone marker of transcriptional repression,on the SLC7A11 promoter by repressing the expression of the histone methyltransferase SETDB1,thereby enhancing NRF2-mediated SLC7A11 *** finding was also validated using the H3K9me3 inhibitor ***,we found that the nucleolar stress-inducing agent Actinomycin D(Act.D)inhibited SLC7A11 expression by activating p53,thus augmenting AZD1775-induced ***,the combination of AZD1775 and Act.D synergistically suppressed wild-type p53-harboring lung cancer cell growth both in vitro and in ***,our study demonstrates that AZD1775 promotes ferroptosis by targeting cystine uptake but also mediates the adaptive activation of SLC7A11 through the WEE1-SETDB1 cascade and NRF2-induced transcription,and inhibition of SLC7A11 by Act.D boosts the anti-tumor efficacy of AZD1775 by enhancing ferroptosis in cancers with wild-type p53.

关键词： p53 NRF2 SLC7A11 WEE1 AZD1775 ferroptosis nucleolar stress

Deep learning identification of novel autophagic protein-protein interactions and experimental validation of Beclin 2-Ubiquilin 1 axis in triple-negative breast cancer

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Oncology Research 2025年第1期33卷 67-81页

作者： XIANG LI WENKE jin LIFENG WU HUAN WANG XIN xie WEI HUANG BO LIU State Key Laboratory of Southwestern Chinese Medicine Resources School of Pharmacy and College of Medical TechnologyChengdu University of Traditional Chinese MedicineChengdu611137China Department of Biotherapy Cancer Center and State Key Laboratory of BiotherapyWest China HospitalSichuan UniversityChengdu610041China

Background:Triple-negative breast cancer(TNBC),characterized by its lack of traditional hormone receptors and HER2,presents a significant challenge in oncology due to its poor response to conventional *** is an important process for maintaining cellular homeostasis,and there are currently autophagy biomarkers that play an effective role in the clinical treatment of *** contrast to targeting protein activity,intervention with proteinprotein interaction(PPI)can avoid unrelated crosstalk and regulate the autophagy process with minimal interference ***:Here,we employed Naive Bayes,Decision Tree,and k-Nearest Neighbors to elucidate the complex PPI network associated with autophagy in TNBC,aiming to uncover novel therapeutic ***,the candidate proteins interacting with Beclin 2 were initially screened in MDA-MB-231 cells using Beclin 2 as bait protein by immunoprecipitation-mass spectrometry assay,and the interaction relationship was verified by molecular docking and CO-IP experiments after *** formation,cellular immunofluorescence,cell scratch and 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide(MTT)tests were used to predict the clinical therapeutic effects of manipulating candidate ***:By developing three PPI classification models and analyzing over 13,000 datasets,we identified 3733 previously unknown autophagy-related *** network analysis revealed the central role of Beclin 2 in autophagy regulation,uncovering its interactions with 39 newly identified ***,the CO-IP studies identified the substantial interaction between Beclin 2 and Ubiquilin 1,which was anticipated by our model and discovered in immunoprecipitation-mass spectrometry assay ***,in vitro investigations showed that overexpressing Beclin 2 increased Ubiquilin 1,promoted autophagy-dependent cell death,and inhibited proliferation and metastasis in MDA-MB-231 ***:This study not

关键词： Triple-negative breast cancer(TNBC) Autophagy Protein-protein interactions(PPI) Artificial intelligence(AI) Beclin 2 Ubiquilin 1

Trinuclear gold-catalyzed site-selective alkylation of peptides

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Science China Chemistry 2025年第1期68卷 249-256页

作者： Qing-Yun Fang Chengyihan Gu Yinghan Chen Wencheng Yan Yong Liang Weipeng Li Chengjian Zhu Jie Han jin xie State Key Laboratory of Coordination Chemistry Jiangsu Key Laboratory of Advanced Organic MaterialsChemistry and Biomedicine Innovation Center(ChemBIC)School of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210023China Green Catalysis Center College of ChemistryZhengzhou UniversityZhengzhou 450001China State Key Laboratory of Natural Medicines China Pharmaceutical UniversityNanjing 211198China

Selective modification of peptides has always been a challenging *** selective alkylation of peptides can alter the biological activity and physical properties of molecules,and it has gained significant research *** herein disclose an intriguing gold-catalyzed alkylation of peptides using bench-stable unactivated alkyl bromides under photoredox catalysis.A wide range of structurally diverse primary,secondary and tertiary alkyl bromides serve as effective coupling partners to precisely connect with theα-C(sp^(3))–H in glycine residue of *** protocol demonstrates an exceptionally broad scope for alkyl halides and excellent tolerance for a wide range of useful functional groups.A series of relay transformations to construct cyclic peptides,to proceed click reaction and to realize peptide fluorescence labeling further enhance its synthetic *** addition,mechanistic studies and density functional theory(DFT)calculations reveal an inner-sphere and subsequent outersphere single electron transfer(SET)mechanism.

关键词： gold catalysis peptide alkylation C-C coupling radical

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