Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation （3D-VAPC）, a novel descriptor,is defined to characterize a 3-dimensional molecul...Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation （3D-VAPC）, a novel descriptor,is defined to characterize a 3-dimensional molecular structure by introducing self-adaptability regulation mechanism and the idea of orientating to customers. Characterizing the structures of 25 bisphenol A compounds by this vector, the QSAR models of three kinds of estrogen activities （ER affinities, gene induction and cell proliferation） have high multiple correlation coefficient （Rcum^2=0.933, 0.813, 0.959） and cross verification coefficient （Qcum^2=0.847, 0.953, 0.798） by support vector machine （SVM）, which suits for nonlinear circumstances. The above results show that the models successfully express the correlation between structure and three kinds of estrogen activities. Therefore, 3D-VAPC exactly reflects the molecular structural information and SVM method correctly describes the correlation between information and property of the compounds.展开更多
Ultra-high molecular weight polyethylene（UHMWPE） fiber/epoxy composites were fabricated by a vacuum assisted resin infused（VARI） processing technology. The curing condition of composites was at a cure temperature ...Ultra-high molecular weight polyethylene（UHMWPE） fiber/epoxy composites were fabricated by a vacuum assisted resin infused（VARI） processing technology. The curing condition of composites was at a cure temperature of 80 ℃ for 3h in a drying oven. The characteristics of 2.5D（shallow bend-joint and deep straight-joint） structure and 3D orthogonal structure were compared. The failure behavior, flexural strength, and microstructures of both composites were investigated. It was found that the flexural property was closely related to undulation angle θ. The flexural strength of 3D orthogonal structure composite was superior to the other two structures composites with the same weave parameters and resin.展开更多
基金This work was supported by the Natural Science Foundation of CQ CSTC (No. 2006BB5177)
文摘Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation （3D-VAPC）, a novel descriptor,is defined to characterize a 3-dimensional molecular structure by introducing self-adaptability regulation mechanism and the idea of orientating to customers. Characterizing the structures of 25 bisphenol A compounds by this vector, the QSAR models of three kinds of estrogen activities （ER affinities, gene induction and cell proliferation） have high multiple correlation coefficient （Rcum^2=0.933, 0.813, 0.959） and cross verification coefficient （Qcum^2=0.847, 0.953, 0.798） by support vector machine （SVM）, which suits for nonlinear circumstances. The above results show that the models successfully express the correlation between structure and three kinds of estrogen activities. Therefore, 3D-VAPC exactly reflects the molecular structural information and SVM method correctly describes the correlation between information and property of the compounds.
基金Funded by the National Natural Science Foundation of China(No.51001117)
文摘Ultra-high molecular weight polyethylene（UHMWPE） fiber/epoxy composites were fabricated by a vacuum assisted resin infused（VARI） processing technology. The curing condition of composites was at a cure temperature of 80 ℃ for 3h in a drying oven. The characteristics of 2.5D（shallow bend-joint and deep straight-joint） structure and 3D orthogonal structure were compared. The failure behavior, flexural strength, and microstructures of both composites were investigated. It was found that the flexural property was closely related to undulation angle θ. The flexural strength of 3D orthogonal structure composite was superior to the other two structures composites with the same weave parameters and resin.
