QSAR of Estrogen of Bisphenol A with 3D Vector of Atomic Property Correlation

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.

Synthesis, Crystal Structure, Fluorescent Property and DFT Study of a Novel 1D Polymer [Zn(HMICD)(bpy)]_n·2nH_2O

A new one-dimensional（1D） polymer, [Zn（HMIDC）（bpy）]n·2n H2O（1, H3MIDC = 2-methyl-imidazole-4,5-dicarboxylic acid, bpy = 2,2-bipyridine）, has been solvothermally synthesized and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy, UV-vis spectrum and fluorescence measurements. Complex 1 crystallizes in orthorhombic system, space group Pbca with a = 14.404（3）, b = 8.6900（17）, c = 26.570（5） , V = 3325.8（11） -3, Dc = 1.700 g/cm-3, Mr = 425.70, Z = 8, F（000） = 1744, μ = 1.522 mm-（-1）, the final R = 0.0421 and w R = 0.1018. The Zn（Ⅱ） ion is six-coordinated by O and N atoms from one HMIDC ligand, two O atoms from another HMIDC ligand and two N atoms from the bpy ligand. The HMIDC anion, which acts as a tetradentate ligand, chelates two Zn ions to form a one-dimensional（1D） zigzag chain structure. We analyzed the electronic structure and orbital energies of complex 1 by DFT methods, and the results are consistent with the UV-vis spectrum. And we also discussed the luminescent mechanism of complex 1 in detail.

Game Analysis for Intellectual Property Protection(IPP) of Multinational Corporations in the Context of R&D Internationalization

In order to explore the impact relationship between intellectual property protection(IPP) system and technological innovation,a game model was constructed.The system of IPP is a set of game rules to protect the innovation under the background of R&D internationalization.Only when the main parties abide by the system of intellectual property,can the self-interest and collective interest of the two sides be maximized.The government must strengthen the penalties for intellectual property right(IPR) violations,reduce the cost of IPP declaration,reduce the cost of the innovator's own rights protection,and increase the cost of imitate behavior of IPR.

Mechanical Behavior and Failure Mechanism of 2.5D(Shallow Bend-joint, Deep Straight-joint) and 3D Orthogonal UHWMPE Fiber/Epoxy Composites by Vacuum-assistant-resin-infused

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.

Antibacterial applications of graphene oxides: structure-activity relationships, molecular initiating events and biosafety

Bacterial infections may lead to diverse acute or chronic diseases （e.g., inflammation, sepsis and cancer）. New antibiotics against bacteria are rarely discovered in recent years, which necessitates the exploration of new antibacterial agents. Engineered nanomatetials {ENMs） have been extensively studied for antibacterial use because of their long lasting killing effects in wide spectra of bacteria. Graphene oxide （GO） is one of the most widely studied ENMs and exhibit strong bactericidal effects. The physicochemical properties of GO play important roles in bacterial killing by triggering a cascade of toxic events. Many studies have explored the signaling pathways of GO in bacteria. Although molecular initiating events （MIEs） of GO in bacteria dominate its killing efficiency as well as toxicity mechanisms, they have been rarely reviewed. In this report, we discussed the structure-activity relationships （SARs） involved in GOinduced bacterial killing and the MIEs including redox reaction with biomolecules, mechanical destruction of membranes and catalysis of extracellular metabolites. Furthermore, we summarized the clinical or commercial applications of GO-based antibacterial products and discussed their biosafety in mammal. Finally, we reviewed the remaining challenges in GO for antibacterial applications, which may offer new insights for the development of nano antibacterial studies.