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International Journal of Minerals,Metallurgy and Materials 2011年第4期18卷 450-454页

作者： wen yan Nan li Bing-qiang Han The Key State Laboratory Breeding Base of Refractories and Ceramics Wuhan University of Science and Technology Wuhan 430081 China

Porous ceramics were prepared from kaolinite gangue and Al（OH）3 with double addition of MgCO3 and CaCO3 by the pore-forming in-situ *** characterizations of porous ceramics were investigated by X-ray diffractometry,scanning electron microscopy,and mercury porosimetry measurements,*** is found that although the decomposition of MgCO3 and CaCO3 has little contribution to the porosity,the double addition of MgCO3 and CaCO3 strongly affects the formation of liquid phase,and then changes the phase compositions,pore characterization,and *** appropriate mode is the sample containing 1.17wt% MgCO3 and 1.17wt% CaCO3,which has high apparent porosity（41.0%）,high crushing strength（53.5 MPa）,high mullite content（76wt%）,and small average pore size（3.24 μm）.

关键词： porous ceramics characterization kaolinite aluminum hydrxide additives

Studies on the Molecular Mechanism between HDAC8 and Inhibitory in Different Bioactivities by Molecular Docking and MD Simulations

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Chinese Journal of Structural Chemistry 2021年第10期40卷 1298-1308页

作者： liANG Zhen yan wen-li li Hong-Mei li Ying ZHANG Rong School of Pharmacy Guangdong Pharmaceutical UniversityGuangzhou 510006China

HDAC8 is an important target for the treatment of many cancers and other diseases. To develop potent and selective HDAC8 inhibitors, molecular docking and molecular dynamics(MD) simulations were employed for investigation of the mechanism of HDAC8 inhibitions containing hydroxamic acid group. Compound 1 with high activity and compound 2 with low activity were selected for comparative study. Compound 1 formed a stronger chelation with Zn ion and was more stable in the HDAC8 pocket than compound 2. Residues HIS-180, ASP-178, ASP-267, and GLY-140 played a critical role in securing the position of compound 1. Both the head and tail of compound 1 formed strong hydrogen bonds with ASP-178, facilitating the ZBG of compound 1 close to the Zn ion so that they formed permanent chelation during the simulation period. The Cap group of the compounds with branch and long chains was advantageous to form interaction with active pocket opening. What’s more, based on the results of this study, three innovative recommendations for the design of highly active HDAC8 inhibitors were presented, which will be useful for the development of new HDAC8 inhibitors.

关键词： HDAC8 inhibitors molecular docking molecular dynamics(MD)simulations inhibition mechanism

Sparse Proximal Support Vector Machine with a Specialized Interior-Point Method

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Journal of the Operations Research Society of China 2015年第1期3卷 1-15页

作者： yan-Qin Bai Zhao-Ying Zhu wen-li yan Department of Mathematics Shanghai UniversityShanghai 200444China

Support vector machine(SVM)is a widely used method for *** support vector machine(PSVM)is an extension of SVM and a promisingmethod to lead to a fast and simple algorithm for generating a *** by the fast computational efforts of PSVM and the properties of sparse solution yielded by l1-norm,in this paper,we first propose a PSVM with a cardinality constraint which is eventually relaxed byl1-norm and leads to a trade-offl1−l2 regularized sparse *** we convert thisl1−l2 regularized sparse PSVM into an equivalent form of1 regularized least squares(LS)and solve it by a specialized interior-point method proposed by Kim et al.(J SelTop Signal Process 12:1932–4553,2007).Finally,l1−l2 regularized sparse PSVM is illustrated by means of a real-world dataset taken from the University of California,Irvine Machine Learning Repository(UCI Repository).Moreover,we compare the numerical results with the existing models such as generalized eigenvalue proximal SVM(GEPSVM),PSVM,and *** numerical results showthat thel1−l2 regularized sparsePSVMachieves not only better accuracy rate of classification than those of GEPSVM,PSVM,and SVM-light,but also a sparser classifier compared with the1-PSVM.

关键词： Proximal support vector machine Classification accuracy Interior-point methods Preconditioned conjugate gradients algorithm

Epidemiology of congenital diaphragmatic hernia among 24 million Chinese births:a hospital-based surveillance study

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World Journal of Pediatrics 2024年第7期20卷 712-722页

作者： Zhi-Yu Chen Jing Tao wen-li Xu Yu-yang Gao wen-yan li Zhen liu Jia-Yuan Zhou li Dai National Center for Birth Defects Monitoring West China Second University HospitalSichuan UniversityNo.17 Section 3 RenminnanluChengdu 610041China The Joint Laboratory for Pulmonary Development and Related Diseases West China Institute of Women and Children’s HealthWest China Second University HospitalSichuan UniversityChengduChina Key Laboratory of Birth Defects and Related Diseases of Women and Children Ministry of EducationSichuan UniversityChengduChina NHC Key Laboratory of Chronobology Sichuan UniversityChengduChina Med‑X Center for Informatics Sichuan UniversityChengduChina

Background The prevalence of congenital diaphragmatic hernia(CDH)varies across countries,with limited information available on its epidemiology in *** study aimed to investigate the prevalence,time trends,and perinatal outcomes of CDH in China,as well as its associated malformations and potential associations with maternal and infant *** This study included all birth and CDH cases from the Chinese Birth Defects Monitoring Network between 2007 and 2019,with CDH cases classified as either isolated or *** employed the joinpoint regression model to calculate the trends of prevalence and the annual percent change,with Poisson regression used for adjusted prevalence rate ratios.A P value≤0.05 was considered statistically *** A total of 4397 CDH cases were identified among 24,158,029 births in the study period,yielding prevalence rates of 1.82,1.13 and 0.69 per 10,000 for overall,isolated,and associated CDH,*** prevalence of each type of CDH increased over *** prevalence of overall CDH varied significantly by infant sex(male ***,1.91/10,000 vs.1.63/10,000),maternal residence(urban ***,2.13/10,000 vs.1.45/10,000),maternal age(lies were the most common malformations associated with *** with associated CDH had a higher risk of premature birth and perinatal death than those with isolated *** The increasing prevalence and high perinatal mortality rate of CDH highlight the need for further etiological,epidemiological,and clinical studies among the Chinese population.

关键词： China Congenital diaphragmatic hernia Epidemiology Prevalence

Different Behaviors of ACE Inhibitor Tripeptide Ile-Ile-Pro in Aqueous and DMSO Solutions by All-Atom MD Simulations and 2D-NOESY Spectra

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Chinese Journal of Structural Chemistry 2019年第5期38卷 679-687,667页

作者： ZHANG Rong QI Chun-yan yan wen-li HUANG Guo-Dong WU wen-Juan Lab of Physical Chemistry School of PharmacyGuangdong Pharmaceutical University

All-atom molecular dynamic simulations and 2D-NOESY spectra were used to study the conformations and hydrogen bonds of ACE inhibitory tripeptide Ile-Ile-Pro(IIP) in aqueous and DMSO solutions. RMSD, Dis, Rg and SASA were adopted to characterize the properties of tripeptide Ile-Ile-Pro in the MD simulations. Interestingly, the tripeptide molecule IIP exhibited different behaviors in aqueous and DMSO solutions. In aqueous solution, IIP was very flexible. The conformation could shift between extended and folded states very quickly. However,in DMSO solution, more folded conformations were observed. The interesting phenomena were proved by 2D-NOESY spectra.

关键词： molecular dynamic simulation IIP 2D-NOESY spectra aqueous solution DMSO solution

Damage of reservoir rock induced by CO_(2) injection

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Petroleum Science 2022年第4期19卷 1674-1681页

作者： Jing li Zhao-yang Chen Yong-Cun Feng li-Sha Qu Jia-Geng liu wen-yan li Meng-Ying Dai College of Pipeline and Civil Engineering China University of PetroleumQingdao266580ShandongChina College of Petroleum Engineering China University of PetroleumBeijing102249China School of Geosciences China University of PetroleumQingdao266580ShandongChina Research Institute of Exploration and Development PetroChina Tarim Oilfield CompanyKorla841000XinjiangChina

The study of reservoir rock damage induced by gas injection is of great significance to the design of reservoir stimulation and the improvement of oil and gas recovery. Based on an example horizontal well in the Hudson Oilfield of the Tarim Basin and considering the multi-physics coupling effects among highpressure fluid, rock deformation, and damage propagation during CO_(2) injection, a three-dimensional finite element model for CO_(2) injection in deep reservoir considering seepage-stress-damage coupling was developed. The evolution of reservoir rock damage under different CO_(2) injection conditions was systematically investigated. The results show that tensile damage and shear damage are concentrated in the vertical direction and the horizontal maximum compressive principal stress direction, respectively,and the tensile damage is the main damage mode. At higher CO_(2) injection rate and pressure, the damaged areas near the wellbore are mainly distributed in the direction of the maximum compressive principal stress, and the development of the damaged area near the wellbore will be inhibited by the formation and evolution of far-field damage. CO_(2) injection aggravates the extension of tensile damage,but inhibits the initiation of shear damage, and eventually leads to the gradual transition from shear damage to tensile damage. Under the same injection conditions, CO_(2) injection has superior performance in creating rock damage compared with the injection of nitrogen and water. The results in this study provide guidance for enhanced oil recovery in deep oil and gas reservoirs with CO_(2) injection.

关键词： CO_(2)injection Seepage-stress-damage coupling Rock damage Numerical simulation

A Service Relevance Based Matching Algorithm on Grid Environment

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Wuhan University Journal of Natural Sciences 2006年第1期11卷 269-272页

作者： QIN wen-yan XU li-zhen HE Jie-yue Department of Computer Science and Engineering Southeast University Nanjing 210096 Jiangsu China

This paper presents a semantic metadata description model for grid services, and furthermore, a service relevance based matching algorithm is proposed. Some rea sonable parameters interpreting services characterizations are considered to advise matching process, whose weightiness and service relevance dramatically contribute to the decision making of service matching degree, And what＇s more, matching is secondly executed on the bases of experience adaptation of matching factors, which improves matching degree in gird service retrieve greatly.

关键词： grid ontology semantic metadata service relevance match

Curcumin,a Potential Inhibitor of Up-regulation of TNF-alpha and IL-6 Induced by Palmitate in 3T3-L1 Adipocytes through NF-kappaB and JNK Pathway

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Biomedical and Environmental Sciences 2009年第1期22卷 32-39页

作者： SHAO-liNG WANG YING li YING wen yan-FENG CHEN li-XIN NA SONG-TAO li CHANG-HAO SUN Department of Nutrition and Food Hygiene Harbin Medical University No. 157 Baojian Road Harbin 150081 Heilongjiang China

Objective To investigate the attenuating effect of curcumin, an anti-inflammatory compound derived from dietary spice turmeric （Curcuma longa） on the pro-inflammatory insulin-resistant state in 3T3-L1 adipocytes. Methods Glucose uptake rate was determined with the [3H] 2-deoxyglucose uptake method. Expressions of tumor necrosis factor-α （TNF-α） and interleukin-6 （IL-6） were measured by quantitative RT-PCR analysis and EliSA. Nuclear transcription factor kappaB p65 （NF-r,B p65） and mitogen-activated protein kinase （MAPKs） were detected by Western blot assay. Results The basal glucose uptake was not altered, and curcumin increased the insulin-stimulated glucose uptake in 3T3-L1 cells. Curcumin suppressed the transcription and secretion of TNF-α and IL-6 induced by palmitate in a concentration-dependent manner. Palmitate induced nuclear translocation of NF-kB. The activities of Jun NH2-terminal kinase ONK）, extracellular signal-regulated kinasel/2 （ERKI/2） and p38MAPK decreased in the presence of curcumin. Moreover, pretreatment with SP600125 （inhibitor of JNK） instead of PD98059 or SB203580 （inhibitor of ERKI/2 or p38MAPK, respectively） decreased the up-regulation of TNF-α induced by palmitate. Conelusion Curcumin reverses palmitate-induced insulin resistance state in 3T3-L1 adipocytes through the NF-kB and JNK pathway.

关键词： Curcumin Insulin resistance Inflammation Adipocyte Free fatty acids

Mechanism Study of Aliskiren and Its Analogues by Molecular Dynamic Simulation

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Chinese Journal of Structural Chemistry 2022年第3期41卷 178-185,I0012页

作者： yan wen-li liANG Zhen YU Xing-lian ZHANG Rong School of Pharmacy Guangdong Pharmaceutical UniversityGuangzhou 510006China

The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous *** docking and molecular dynamics(MD)simulations were combined for the *** results reflected that electrostatic and hydrophobic effects were the major interactions for renin inhibitors forming complexes with renin,and some residues were the key to the formation of complex,especially Asp38/*** factor of different activities performed in renin inhibitors was illustrated as *** the higher active renin inhibitor,it possessed stronger affinity with renin,and its detected conformation was more extended to fit for the key binding *** promoted the capacity to form special interactions with the key *** conformation of the lower active renin inhibitor performed folded in the active site of renin,the interactions to the important pocket S3sp was restricted,resulting in undesirable bioactivity.

关键词： renin inhibitors mechanism molecular docking molecular dynamics(MD)simulations

Discovery and Asymmetric Total Synthesis of Phlegmine A as a Selective Inhibitor of ASIC1a

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CCS Chemistry 2024年第10期6卷 2529-2536页

作者： Zai-Feng Yuan Fei liu Yu-Fei Ou wen-yan li li-yan Peng Xiao-Nian li Qin-Shi Zhao State Key Laboratory of Phytochemistry and Plant Resources in West China Kunming Institute of BotanyChinese Academy of SciencesKunming 650201 School of Pharmacy Chengdu University of Traditional Chinese MedicineChengdu 611137 University of Chinese Academy of Sciences Beijing 10049

Phlegmine A(1),a novel type of Lycopodium alkaloid with a unique skeleton,was isolated from the rare and endangered herbal medicinal plant,Phlegmariurus *** methods and X-ray diffraction analysis were employed to unambiguously elucidate the structure of phlegmine A(1).Furthermore,we realized the asymmetric total synthesis of the natural product phlegmine A(1)in 18 linear steps from commercial ingredients,achieving a 1.3%overall *** intramolecular carbene cyclization,dimethyldioxirane(DMDO)enamine oxidation,and Stevens rearrangement were exploited to establish the sterically congested vicinal quaternary centers,and an epimerization/aldol condensation/deacetylation reaction was utilized for the rapid assembly of enone at the final *** our semisynthesis attempts,a novel transformation was developed to constructα-aminoketone from enamine ***,the synthetic sample obtained from this work enabled the successful verification of phlegmine A(1)as a new type of highly selective acidsensing ion channel 1a(ASIC1a)inhibitor,which also exerted an in vivo analgesic effect,rendering it a promising lead compound.

关键词： Lycopodium alkaloids phlegmine A total synthesis ASIC1a inhibitor analgesic