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冠状动脉CT成像定量参数与冠心病患者病情严重程度的关系研究

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中国CT和MRI杂志 2024年第9期22卷 76-78页

作者：王天昊饶胜国王乔张惠英唐山市第八医院放射科华北理工大学附属医院影像科河北唐山063020

目的研究冠状动脉CT成像定量参数与冠心病患者病情严重程度的关系。方法临床纳入2018年9月至2019年9月期间我院收治的90例冠心病患者作为观察组,另选取同期90例健康志愿者为对照组。对两组研究对象分别进行冠状动脉CT血管成像检查,对比... 详细信息

目的研究冠状动脉CT成像定量参数与冠心病患者病情严重程度的关系。方法临床纳入2018年9月至2019年9月期间我院收治的90例冠心病患者作为观察组,另选取同期90例健康志愿者为对照组。对两组研究对象分别进行冠状动脉CT血管成像检查,对比冠心病患者病情程度,分析冠状动脉CT血管成像定量参数与冠心病病情严重程度的关系。结果观察组斑块数量、非钙化斑块体积、钙化斑块体积、斑块总体积、非钙化斑块负荷、钙化斑块负荷、斑块总负荷以及血管狭窄程度均大于对照组,差异均有统计学意义(P0.05)。观察组LVMI、LVESV、LVEDV以及平均室壁应力均大于对照组,LVEF小于对照组,差异均有统计学意义(P0.05。结论冠状动脉CT成像定量参数与冠心病患者病情严重程度有密切关系,可用于评估患者治疗预后效果。

关键词：冠状动脉 CT成像冠心病相关性

QSAR Study of Thieno [2,3-d] Pyrimidine as a Promising Scaffold Using HQSAR, CoMFA and CoMSIA

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Chinese Journal of Structural Chemistry 2021年第5期40卷 565-575,528页

作者： TONG Jian-Bo FENG Yi wang tian-hao ZHANG Xing College of Chemistry and Chemical Engineering Shaanxi University of Science and TechnologyXi'an 710021China Shaanxi Key Laboratory of Chemical Additives for Industry Shaanxi University of Science and TechnologyXi'an 710021China Key Laboratory of Chemical Additives for China National Light Industry Shaanxi University of Science and TechnologyXi'an 710021China

In this study, Co MFA, Co MSIA and HQSAR techniques were used to study the important characteristic activities of thieno [2,3-d] pyrimidine derivatives for effective antitumor activity. The q^(2) value of cross validation of CoMFA model was 0.621, and r^(2) value of non-cross validation was 0.959. The best cross validation q^(2) value of CoMSIA model was 0.522, while the r^(2) value of non-cross validation was 0.961. The most effective HQSAR model was obtained by taking atoms and bonds as fragments: the q^(2) value of cross validation is 0.535, the r^(2) value of non-cross validation is 0.871, the standard error of prediction is 0.488, and the optimal hologram length is 199. The statistical parameters from the model show that the data fit well and have high prediction ability. In addition, molecular docking is used to study the binding requirements between ligands and receptor proteins, including several hydrogen bonds between thieno [2,3-d] pyrimidine and active site residues. The results obtained from these QSAR modeling studies can be used to design promising anticancer drugs.

关键词： thieno[2 3-d]pyrimidine CoMFA CoMSIA HQSAR molecular dock

基于ANSYS的某三轴加工中心电主轴热特性分析

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机械研究与应用 2024年第4期37卷 13-16,20页

作者：王浩天王琼赵仓圆康静敏龙甘肃机电职业技术学院甘肃天水741000

电主轴结构紧凑,其内部产生的热量不能及时传递到外部环境中,因而容易导致机床产生热误差。该文运用热力学知识对电主轴内部的发热量进行了计算,确定了电主轴与外部环境进行换热的边界条件;并在Ansys中对电主轴进行了稳态热分析和热-结... 详细信息

电主轴结构紧凑,其内部产生的热量不能及时传递到外部环境中,因而容易导致机床产生热误差。该文运用热力学知识对电主轴内部的发热量进行了计算,确定了电主轴与外部环境进行换热的边界条件;并在Ansys中对电主轴进行了稳态热分析和热-结构间接耦合分析。结果表明:电主轴内部最高温度位于转子中心与轴芯接触处,达到62.395℃,电主轴轴向位移最大为37.91μm,位于尾端。因此,在加强对电主轴轴芯散热的同时必须对热误差进行补偿,以保证加工精度。

关键词：电主轴热特性有限元热力学分析

Effect of Fe Addition on Dehydrogenation Performance of Methylcyclohexance over Pt/Al_(2)O_(3)

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China Petroleum Processing & Petrochemical Technology 2024年第1期26卷 12-18页

作者： Tong Fengya tian hao wang hao Miao Changxi Song Lei Shanghai Research Institute of Petrochemical Technology SINOPEC Shanghai201208

Catalysts with varying Fe contents were prepared using a sequential impregnation method to investigate the effects of Fe addition on the physicochemical properties of Pt/Al_(2)O_(3) and their performance in methylcyclohexane(MCH)*** results demonstrated that the addition of Fe to Pt/Al_(2)O_(3) enhanced the electron density of Pt and improved catalytic activity,while exhibiting negligible influence on the catalytic selectivity for *** the Fe content was 0.057%,the catalyst exhibited the highest MCH consumption rate,which was approximately two times higher than that of the catalyst without ***,the incorporation of Fe inhibited the formation of coke and reduced the quantity of coke deposits on the catalyst,thereby improving its catalytic ***,Fe shows promise as a prospective secondary element for Pt/Al_(2)O_(3) to enhance the MCH dehydrogenation performance.

关键词： methylcyclohexane dehydrogenation hydrogen storage deactivation Fe addition

Topomer CoMFA, HQSAR Studies and Molecular Docking of 2,5-Diketopiperazine Derivatives as Oxytocin Inhibitors

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Chinese Journal of Structural Chemistry 2020年第8期39卷 1385-1394,1357页

作者： TONG Jian-Bo FENG Yi wang tian-hao WU Lu-Yang College of Chemistry and Chemical Engineering Shaanxi University of Science and TechnologyXi'an 710021China Shaanxi Key Laboratory of Chemical Additives for Industry Xi'an 710021China

Topomer comparative molecular field analysis(Topomer Co MFA)and holographic quantitative structure-activity relationship(HQSAR)for 1302,5-diketopiperazine derivatives were used to build a three-dimensional quantitative structure-activity relationship(3D-QSAR)*** results show that the models have high predictive *** Topomer CoMFA,the cross-validated q^2 value is 0.710 and the non-cross-validated r^2 value is *** most effective HQSAR model shows that the cross-validation q^2 value is 0.700,the non-cross-validated r^2 value is 0.815,and the best hologram length value is 353 using connections and bonds as fragment distinctions.50 highly active 2,5-diketopiperazine derivatives were designed based on the three-dimensional equipotential map and HQSAR color code ***,the molecular docking method was also used to study the interactions of these new molecules by docking the ligands into the diketopiperazine active site,which revealed the likely bioactive *** study showed that there are extensive interactions between the new molecule and Arg156,Arg122 residues in the active site of *** results provide useful insights for the design of potent of the new 2,5-diketopiperazine derivatives.

关键词： three-dimensional quantitative structure-activity relationship Topomer CoMFA HQSAR 2,5-diketopiperazine derivatives

QSAR and Docking Studies of Thiazolidine-4-carboxylic Acid Derivatives as Neuraminidase Inhibitors

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Chinese Journal of Structural Chemistry 2020年第4期39卷 651-661页

作者： TONG Jian-Bo wang tian-hao WU Ying-Ji FENG Yi College of Chemistry and Chemical Engineering Shaanxi University of Science and TechnologyXi’an 710021China Shaanxi Key Laboratory of Chemical Additives for Industry Xi’an 710021China

In order to understand the chemical-biological interactions governing their activities toward neuraminidase(NA),QSAR models of 28 thiazolidine-4-carboxylic acid derivatives with inhibitory influenza A virus were *** a quantitative structure activity relationship(QSAR)model was built by three-dimensional holographic atomic vector field(3D-HoVAIF)and multiple linear regression(MLR).The estimation stability and prediction ability of the model were strictly analyzed by both internal and external *** correlation coefficient(R2)of established MLR model was 0.984,and the cross-validated correlation coefficient(Q2)of MLR model was ***,the cross-validated correlation coefficient for the test set(Qext 2)was *** binding mode pattern of the compounds to the binding site of integrase enzyme was confirmed by docking *** results of present study indicated that this model can aid in designing more potent neuraminidase inhibitors.

关键词： 3D-QSAR thiazolidine-4-carboxylic acid derivatives 3D-HoVAIF molecular designing molecular docking

Modeling method for SSC prediction in pomelo using Vis-NIRS with wavelength selection and latent variable updating

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International Journal of Agricultural and Biological Engineering 2024年第1期17卷 251-260页

作者： hao tian Shuai wang Huirong Xu Yibin Ying College of Biosystems Engineering and Food Science Zhejiang UniversityHangzhou 310058China Key Laboratory of On-Site Processing Equipment for Agricultural Products Ministry of Agriculture and Rural AffairsHangzhou 310058China College of Food Science Shihezi UniversityShihezi 832003XinjiangChina

The aim of this study was in-line,rapid,and non-destructive detection for soluble solid content(SSC)in pomelos using visible and near-infrared spectroscopy(Vis-NIRS).However,the large size and thick rind of pomelo affect the stability of spectral acquisition and the biological variabilities affect the robustness of *** these issues,in this study,an efficient prototype in-line detection system in transmittance mode was designed and evaluated in comparison with an off-line detection *** from the years 2019 and 2020 were used for modeling and the external validation data were obtained by the inline detection system in *** wavelength selection methods of changeable size moving window(CSMW),random frog(RF),and competitive adaptive reweighted sampling(CARS)were used to improve the prediction accuracy of partial least squares regression(PLSR)*** best performance of internal prediction was obtained by CARS-PLSR and the determination coefficient of prediction(),root mean square error of prediction(RMSEP),and residual predictive deviation(RPD)were 0.958,0.204%,and 4.821,***,all models obtained large prediction biases in external *** latent variable updating(LVU)method was proposed to update models and improve the performance in external *** samples from the external validation set were randomly selected to update the *** with the recalibration method,LVU could effectively modify the original models which matched the SSC range of the external validation *** CSMW-PLSR models were more robust in external *** off-line model with LVU performed best with a root mean square error of validation(RMSEV)of 0.599%and the in-line model with recalibration obtained RMSEV of 0.864%.These results demonstrated the application potential of the transmittance Vis-NIRS for in-line rapid prediction of SSC in pomelos and the modeling and updating methods could be applied to samples with biological variabi

关键词： Vis-NIRS in-line detection external validation wavelength selection model updating pomelo SSC

Transport properties of Tl_(2)Ba_(2)CaCu_(2)O_(8) microbridges on a low-angle step substrate

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Chinese Physics B 2021年第6期30卷 149-153页

作者： Sheng-Hui Zhao wang-hao tian Xue-Lian Liang Ze He Pei wang Lu Ji Ming He Hua-Bing wang College of Electronic Information and Optical Engineering Nankai UniversityTianjin 300350China Research Institute of Superconductor Electronics Nanjing UniversityNanjing 210093China Beijing Institute of Radio Measurement Beijing 100854China Key Laboratory of Photoelectronic Thin Film Devices and Technology of tianjin Tianjin 300350China

Tl-based superconducting devices have been drawn much attention for their high transition temperature(T_c), which allow the high temperature superconductors(HTS) devices to operate at temperature near 100 K. The realization of Tlbased devices will promote the research and application of HTS devices. In this work, we present transport properties of Tl_(2) Ba_(2) CaCu_(2) O_(8)(Tl-2212) microbridges across a low-angle step on LaAlO_(3)(LAO) substrate. We experimentally demonstrate intrinsic Josephson effects(IJEs) in Tl-2212 films by tailoring the geometry, i.e., reducing the width of the microbridges. In the case of a 1 μm width microbridge, in addition to the observation of voltage branches and remarkable hysteresis on the current–voltage(I–V) characteristics, the temperature dependence of differential resistance shows a finite resistance above 60 K when the bias current is below the critical current. For comparison, the wider microbridges are also investigated, exhibiting a highly critical current but do not showing obvious IJEs.

关键词： high temperature superconductors Tl-2212 intrinsic Josephson effects transport properties

Molecular Modeling Studies of 4-Hydroxyamino α-Pyranone Carboxamide Analogues as Hepatitis C Virus Inhibitor Using 3D-QSAR and Molecular Docking

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Chinese Journal of Structural Chemistry 2020年第6期39卷 1135-1145页

作者： TONG Jian-Bo WU Lu-Yang LEI Shan wang tian-hao MA Yang-Min College of Chemistry and Chemical Engineering Shaanxi University of Science and TechnologyXi'an 710021China Shaanxi Key Laboratory of Chemical Additives for Industry Xi'an 710021China

In this paper, 42 4-hydroxyamino α-pyranone carboxamide analogues as Hepatitis C Virus(HCV) inhibitor 3 D-QSAR model was built based on Topomer CoMFA. The non-cross-validation(r2), cross-validation(q2), correlation coefficient of external validation(Q ext2), non-cross validated standard error(SD), standard error of prediction(SDCV) and F are 0.909, 0.615, 0.967, 0.13, 0.28 and 37.287, respectively. The obtained Topomer CoMFA model has good estimation stability and prediction capability. Topomer Search was employed as a tool for virtual screening in lead-like compounds in the ZINC database. Then, 6 R1 groups and 4 R2 groups with higher contribution values were employed to alternately substitute for the R1 and R2 of the template compound 21 with the highest bioactivity. As a result, 22 new molecules with higher activity than that of the template molecule were designed successfully. The Topomer Search technology could be effectively applied to screen and design new 4-hydroxyamino α-pyranone carboxamide analogues. The molecular docking method was also used to study the interactions of these drugs by docking the ligands into HCV active site, which revealed the likely bioactive conformations. This study showed extensive interactions between the 4-hydroxyamino α-pyranone carboxamide analogues and the active sites of HCV(residues TYR466, GLN384, TYR383 and ASP335). The design of potent new inhibitors of HCV can get useful insights from these results.

关键词： 3D-QSAR 4-hydroxyamino a-pyranone carboxamide analogues topomer CoMFA molecule design molecular docking