The quantitative structure-activity relationship(QSAR) of 2-alkyl-4-(biphenylylmethoxy) pyridine derivatives was studied.Three different alignment methods were used to get the models of the comparative molecular field...The quantitative structure-activity relationship(QSAR) of 2-alkyl-4-(biphenylylmethoxy) pyridine derivatives was studied.Three different alignment methods were used to get the models of the comparative molecular field analysis(CoMFA),the comparative molecular similarity indices analysis(CoMSIA),and the hologram quantitative structure?activity relationship(HQSAR).The statistical results from the established models show believable predictivity based on the cross-validated value(q2>0.5) and the non-validated value(r2>0.9),The analysis on contour maps of CoMFA and CoMSIA models suggests that hydrophobic and hydrogen-bond acceptor fields are important factors that affect the AT1 antagonistic activity of 2-alkyl-4-(biphenylylmethoxy) pyridine derivatives besides the steric and electrostatic fields,The structural modification information from different atom contributions in the HQSAR model is in agreement with that in the 3D-QSAR models.展开更多
To enhance the resistance of honeycomb sandwich panel against local impact,this study delved into the matching relationship between face sheets and core.An integrated approach,combining experiment,simulation,and theor...To enhance the resistance of honeycomb sandwich panel against local impact,this study delved into the matching relationship between face sheets and core.An integrated approach,combining experiment,simulation,and theoretical methods,was used.Local loading experiments were conducted to validate the accuracy of the finite element model.Furthermore,a control equation was formulated to correlate structural parameters with response modes,and a matching coefficientλ(representing the ratio of core thickness to face sheet thickness)was introduced to establish a link between these parameters and impact characteristics.A demand-driven reverse design methodology for structural parameters was developed,with numerical simulations employed to assess its effectiveness.The results indicate that the proposed theory can accurately predict response modes and key indicators.An increase in theλbolsters the structural indentation resistance while concurrently heightens the likelihood of penetration.Conversely,a decrease in theλimproves the resistance to penetration,albeit potentially leading to significant deformations in the rear face sheet.Numerical simulations demonstrate that the reverse design methodology significantly enhances the structural penetration resistance.Comparative analyses indicate that appropriate matching reduces indentation depth by 27.4% and indentation radius by 41.8%of the proposed structure.展开更多
基金Project(20876180) supported by the National Natural Science Foundation of China
文摘The quantitative structure-activity relationship(QSAR) of 2-alkyl-4-(biphenylylmethoxy) pyridine derivatives was studied.Three different alignment methods were used to get the models of the comparative molecular field analysis(CoMFA),the comparative molecular similarity indices analysis(CoMSIA),and the hologram quantitative structure?activity relationship(HQSAR).The statistical results from the established models show believable predictivity based on the cross-validated value(q2>0.5) and the non-validated value(r2>0.9),The analysis on contour maps of CoMFA and CoMSIA models suggests that hydrophobic and hydrogen-bond acceptor fields are important factors that affect the AT1 antagonistic activity of 2-alkyl-4-(biphenylylmethoxy) pyridine derivatives besides the steric and electrostatic fields,The structural modification information from different atom contributions in the HQSAR model is in agreement with that in the 3D-QSAR models.
基金Project(2022A02480004)supported by the Major Project of China Railway Design CorporationProject(2023RC1011)supported by the Science and Technology Innovation Program of Hunan Province,China+2 种基金Project(2024JJ6515)supported by the Hunan Provincial Natural Science Foundation,ChinaProject(kq2402220)supported by the Natural Science Foundation of Changsha City,ChinaProject(52402438)supported by the National Natural Science Foundation of China。
文摘To enhance the resistance of honeycomb sandwich panel against local impact,this study delved into the matching relationship between face sheets and core.An integrated approach,combining experiment,simulation,and theoretical methods,was used.Local loading experiments were conducted to validate the accuracy of the finite element model.Furthermore,a control equation was formulated to correlate structural parameters with response modes,and a matching coefficientλ(representing the ratio of core thickness to face sheet thickness)was introduced to establish a link between these parameters and impact characteristics.A demand-driven reverse design methodology for structural parameters was developed,with numerical simulations employed to assess its effectiveness.The results indicate that the proposed theory can accurately predict response modes and key indicators.An increase in theλbolsters the structural indentation resistance while concurrently heightens the likelihood of penetration.Conversely,a decrease in theλimproves the resistance to penetration,albeit potentially leading to significant deformations in the rear face sheet.Numerical simulations demonstrate that the reverse design methodology significantly enhances the structural penetration resistance.Comparative analyses indicate that appropriate matching reduces indentation depth by 27.4% and indentation radius by 41.8%of the proposed structure.
