Aim and methods The study of three-dimensional quantitative structure-activity relationship （3D-QSAR） of DDPH and its derivatives has been performed using Apex-3D programme. Results The result indicates that substit...Aim and methods The study of three-dimensional quantitative structure-activity relationship （3D-QSAR） of DDPH and its derivatives has been performed using Apex-3D programme. Results The result indicates that substituents of para- and ortho-positions in phenyl ring of aryloxyalkylamine greatly influence the bioactivity. Conclusion The biophore model and 3D-QSAR equation help us not only further understand receptor-ligand interactions, but also design new compounds with better bioactivity.展开更多
Infrared-vacuum ultraviolet （IR-VUV） spectra of neutral trimethylamine dimer were mea- sured in the 2500-3800 cm-1 region. Quantum chemical calculations were performed to identify the structure of the low-lying isom...Infrared-vacuum ultraviolet （IR-VUV） spectra of neutral trimethylamine dimer were mea- sured in the 2500-3800 cm-1 region. Quantum chemical calculations were performed to identify the structure of the low-lying isomers and to assign the observed spectral features. The bands at 2975 and 2949 cm-1 were assigned to the antisymmetric C-H stretching and the band at 2823 cm-1 to the symmetric C-H stretching, respectively. The 2739 cm-1 band was due to the CH3 bending overtone, which disappeared at low IR laser power of 1 mJ/mm2. The extra band at 2773 cm-1 could be due to Fermi resonance behavior of the light isotopologue, these are often close in energy and can strongly mix through cubic terms in the potential function. Experimental and theoretical results indicate the likely coexistence of multiple structures. The peak widths of IR spectra of neutral trimethylamine dimer are not significantly affected by the structural transformation, allowing the stretching modes to be well resolved.展开更多
The investment of Samsung Electronics in China is divided into three types： production companies, sales companies and R＆D institutions. Based on an analysis of the spatial structure of Samsung＇s three types of inve...The investment of Samsung Electronics in China is divided into three types： production companies, sales companies and R＆D institutions. Based on an analysis of the spatial structure of Samsung＇s three types of investment and parent company, it is put forward that regional bias exists during the operation of a multi-national corporation （MNC） in China, i.e., regional biases of technology, price, sales as well as decision-making. Front office and back ofrice, two terms related closely with the location of modern MNCs, are defined and locational principles of each are studied. It is pointed out that production companies and R＆D institutions belong to back office, while sales company falls into the type of front office. Based on a summarization on the spatial distribution of production companies, sales companies and R＆D institutions, the locational principles of front office and back office are then applied in explaining the location of Samsung＇s operating entities in China. By analyzing the spatial structure and locational principles of Samsung, a typical MNC in China, this paper aims to understand the internal operating mechanism of modern MNCs and then bring assistance to related policies to cope with those problems about MNCs that have attracted growing attention in recent years.展开更多
Three novel nonlinear chromophores with symmetric D-π-D molecular structure and extended conjugated length were synthesized. Solvatochromism analysis shows great symmetric intramolecular charge transfer occurring in ...Three novel nonlinear chromophores with symmetric D-π-D molecular structure and extended conjugated length were synthesized. Solvatochromism analysis shows great symmetric intramolecular charge transfer occurring in chromophores by the enhancement in the dipole moment between the ground and excited states. The properties of optical power limiting induced by three-photon absorption （3PA） are demonstrated. Large 3PA coefficients and the corresponding molecular cross sections as high as 10^-74 cm^6s^2 were obtained for nanosecond laser pulses at 1.06μm from nonlinear transmission measurements.展开更多
Inhibition of 11βHSD1 （11-beta-hydroxysteroid dehydrogenase 1） is a promising strategy in drug treatment of diabetes. Several 11βHSDI inhibitors have been proposed; however, their selectivity to 11βHSD1 over its ...Inhibition of 11βHSD1 （11-beta-hydroxysteroid dehydrogenase 1） is a promising strategy in drug treatment of diabetes. Several 11βHSDI inhibitors have been proposed; however, their selectivity to 11βHSD1 over its isozyme 11βHSD2 （11-beta-hydroxysteroid dehydrogenase 2） has not been fully reported. The authors sought to provide a short list of top potent and selective compounds along with their detailed binding modes and pharmacophore models, Molecular docking was used for initial screening of a set of 23 potent inhibitors reported by previous experimental studies. After that, selected promising entries were reassessed by molecular dynamics simulations, followed by hydrogen bond analysis. Pharmacophore models of all drug candidates and binding modes of some selected drugs were analyzed. Among the 23 compounds, only four inhibitors were identified as potent and selective drug candidates. Binding energies, 3D pharmacophores and binding modes of the four compounds with 11βHSDI are also discussed in detail in this study.展开更多
Recently Wei-Bo Gao et al.[Phys.Rev.Lett.104 (2010) 020501]; reported on the creation of a 4-photon6-qubit cluster state.It is shown this states can be utilized for perfect teleportation of arbitrary three qubit syste...Recently Wei-Bo Gao et al.[Phys.Rev.Lett.104 (2010) 020501]; reported on the creation of a 4-photon6-qubit cluster state.It is shown this states can be utilized for perfect teleportation of arbitrary three qubit systemsand controlled teleportation of an arbitrary two-qubit state.Therefore, the six-qubit cluster state as quantum channelsis equivalent to that of maximally six-qubit entangled state.展开更多
Concrete structures in main coal cleaning plants have been rebuilt and reinforced in the coal mines of the Shanghai Datun Energy Sources Co. Ltd., the first colliery of the Pingdingshan Coal Co. Ltd. and the Sanhejian...Concrete structures in main coal cleaning plants have been rebuilt and reinforced in the coal mines of the Shanghai Datun Energy Sources Co. Ltd., the first colliery of the Pingdingshan Coal Co. Ltd. and the Sanhejian mine of the Xuzhou Mining Group Co. Ltd. In these projects, the operating environment and reliability of concrete structures in the main plants of the three companies were investigated and the safety of the structures inspected. Qualitative and quantitative analyses were made on the special natural, technological and mechanical environments around the structures. On the basis of these analyses, we discuss the long-term, combined actions of the harsh natural (corrosive gases, liquids and solids) and mechanical environments on concrete structures and further investigated the damage and deteriorating mechanisms and curing techniques of concrete structures in the main coal cleaning plants. Our study can provide a theoretical basis for ensuring the reliability of concrete structures in main coal cleaning plants.展开更多
The industrial silica fume pretreated by nitric acid at 80 °C was re-used in this work. Then, the obtained silica nanoparticles were surface functionalized by silane coupling agents, such as(3-Mercaptopropyl) tri...The industrial silica fume pretreated by nitric acid at 80 °C was re-used in this work. Then, the obtained silica nanoparticles were surface functionalized by silane coupling agents, such as(3-Mercaptopropyl) triethoxysilane(MPTES) and(3-Amincpropyl) trithoxysilane(APTES). Some further modifications were studied by chloroaceetyl choride and 1,8-Diaminoaphalene for amino modified silica. The surface functionalized silica nanoparticles were characterized by Fourier transform infrared(FI-IR) and X-ray photoelectron spectroscopy(XPS). The prepared adsorbent of surface functionalized silica nanoparticles with differential function groups were investigated in the selective adsorption about Pb2+, Cu2+, Hg2+, Cd2+ and Zn2+ions in aqueous solutions. The results show that the(3-Mercaptopropyl) triethoxysilane functionalized silica nanoparticles(SiO2-MPTES) play an important role in the selective adsorption of Cu2+ and Hg2+, the(3-Amincpropyl) trithoxysilane(APTES) functionalized silica nanoparticles(SiO2-APTES) exhibited maximum removal efficiency towards Pb2+ and Hg2+, the 1,8-Diaminoaphalene functionalized silica nanoparticles was excellent for removal of Hg2+ at room temperature, respectively.展开更多
Two novel terpyridine-based chromophores with D-A (D = donor, A = acceptor) structural model containing modified triphenylamine moiety (L1 and L2 ) have been conveniently synthesized via formylation and reduction in s...Two novel terpyridine-based chromophores with D-A (D = donor, A = acceptor) structural model containing modified triphenylamine moiety (L1 and L2 ) have been conveniently synthesized via formylation and reduction in satisfactory yields, and fully characterized. The single crystals of them were obtained and determined by X-ray diffraction analysis. The relationships between structure and photophysical properties of the two chromophores were investigated both experimentally and theoretically. The measured maximum TPA cross-sections per molecular weight (δmax /MW) of the chromophores are 0.63 GM/(g mol) (L1) and 0.72 GM/(g mol) (L2), respectively, in DMF as a high polar solvent. The results indicate that the value of δmax/MW could be well tuned by the intramolecular charge transfer (ICT), which could be realized by introducing additional elecron-donor/acceptor groups.展开更多
文摘Aim and methods The study of three-dimensional quantitative structure-activity relationship （3D-QSAR） of DDPH and its derivatives has been performed using Apex-3D programme. Results The result indicates that substituents of para- and ortho-positions in phenyl ring of aryloxyalkylamine greatly influence the bioactivity. Conclusion The biophore model and 3D-QSAR equation help us not only further understand receptor-ligand interactions, but also design new compounds with better bioactivity.
文摘Infrared-vacuum ultraviolet （IR-VUV） spectra of neutral trimethylamine dimer were mea- sured in the 2500-3800 cm-1 region. Quantum chemical calculations were performed to identify the structure of the low-lying isomers and to assign the observed spectral features. The bands at 2975 and 2949 cm-1 were assigned to the antisymmetric C-H stretching and the band at 2823 cm-1 to the symmetric C-H stretching, respectively. The 2739 cm-1 band was due to the CH3 bending overtone, which disappeared at low IR laser power of 1 mJ/mm2. The extra band at 2773 cm-1 could be due to Fermi resonance behavior of the light isotopologue, these are often close in energy and can strongly mix through cubic terms in the potential function. Experimental and theoretical results indicate the likely coexistence of multiple structures. The peak widths of IR spectra of neutral trimethylamine dimer are not significantly affected by the structural transformation, allowing the stretching modes to be well resolved.
基金Under the auspices of National Natural Science Foundation of China (No. 40471041)
文摘The investment of Samsung Electronics in China is divided into three types： production companies, sales companies and R＆D institutions. Based on an analysis of the spatial structure of Samsung＇s three types of investment and parent company, it is put forward that regional bias exists during the operation of a multi-national corporation （MNC） in China, i.e., regional biases of technology, price, sales as well as decision-making. Front office and back ofrice, two terms related closely with the location of modern MNCs, are defined and locational principles of each are studied. It is pointed out that production companies and R＆D institutions belong to back office, while sales company falls into the type of front office. Based on a summarization on the spatial distribution of production companies, sales companies and R＆D institutions, the locational principles of front office and back office are then applied in explaining the location of Samsung＇s operating entities in China. By analyzing the spatial structure and locational principles of Samsung, a typical MNC in China, this paper aims to understand the internal operating mechanism of modern MNCs and then bring assistance to related policies to cope with those problems about MNCs that have attracted growing attention in recent years.
基金This work was supported by the National Natural Science Foundation of China （No.90201016）.
文摘Three novel nonlinear chromophores with symmetric D-π-D molecular structure and extended conjugated length were synthesized. Solvatochromism analysis shows great symmetric intramolecular charge transfer occurring in chromophores by the enhancement in the dipole moment between the ground and excited states. The properties of optical power limiting induced by three-photon absorption （3PA） are demonstrated. Large 3PA coefficients and the corresponding molecular cross sections as high as 10^-74 cm^6s^2 were obtained for nanosecond laser pulses at 1.06μm from nonlinear transmission measurements.
文摘Inhibition of 11βHSD1 （11-beta-hydroxysteroid dehydrogenase 1） is a promising strategy in drug treatment of diabetes. Several 11βHSDI inhibitors have been proposed; however, their selectivity to 11βHSD1 over its isozyme 11βHSD2 （11-beta-hydroxysteroid dehydrogenase 2） has not been fully reported. The authors sought to provide a short list of top potent and selective compounds along with their detailed binding modes and pharmacophore models, Molecular docking was used for initial screening of a set of 23 potent inhibitors reported by previous experimental studies. After that, selected promising entries were reassessed by molecular dynamics simulations, followed by hydrogen bond analysis. Pharmacophore models of all drug candidates and binding modes of some selected drugs were analyzed. Among the 23 compounds, only four inhibitors were identified as potent and selective drug candidates. Binding energies, 3D pharmacophores and binding modes of the four compounds with 11βHSDI are also discussed in detail in this study.
基金Supported by the National Natural Science Foundation of China under Grant No.10902083 Shaanxi Natural Science Foundation under Grant No.2009JM1007
文摘Recently Wei-Bo Gao et al.[Phys.Rev.Lett.104 (2010) 020501]; reported on the creation of a 4-photon6-qubit cluster state.It is shown this states can be utilized for perfect teleportation of arbitrary three qubit systemsand controlled teleportation of an arbitrary two-qubit state.Therefore, the six-qubit cluster state as quantum channelsis equivalent to that of maximally six-qubit entangled state.
基金Project BK2008128 supported by the Natural Science Foundation of Jiangsu Province
文摘Concrete structures in main coal cleaning plants have been rebuilt and reinforced in the coal mines of the Shanghai Datun Energy Sources Co. Ltd., the first colliery of the Pingdingshan Coal Co. Ltd. and the Sanhejian mine of the Xuzhou Mining Group Co. Ltd. In these projects, the operating environment and reliability of concrete structures in the main plants of the three companies were investigated and the safety of the structures inspected. Qualitative and quantitative analyses were made on the special natural, technological and mechanical environments around the structures. On the basis of these analyses, we discuss the long-term, combined actions of the harsh natural (corrosive gases, liquids and solids) and mechanical environments on concrete structures and further investigated the damage and deteriorating mechanisms and curing techniques of concrete structures in the main coal cleaning plants. Our study can provide a theoretical basis for ensuring the reliability of concrete structures in main coal cleaning plants.
基金Project(2012CB722803)supported by the Key Project of National Basic Research and Development Program of ChinaProject(U1202271)supported by the National Natural Science Foundation of ChinaProject(IRT1250)supported by the Program for Innovative Research Team in University of Ministry of Education of China
文摘The industrial silica fume pretreated by nitric acid at 80 °C was re-used in this work. Then, the obtained silica nanoparticles were surface functionalized by silane coupling agents, such as(3-Mercaptopropyl) triethoxysilane(MPTES) and(3-Amincpropyl) trithoxysilane(APTES). Some further modifications were studied by chloroaceetyl choride and 1,8-Diaminoaphalene for amino modified silica. The surface functionalized silica nanoparticles were characterized by Fourier transform infrared(FI-IR) and X-ray photoelectron spectroscopy(XPS). The prepared adsorbent of surface functionalized silica nanoparticles with differential function groups were investigated in the selective adsorption about Pb2+, Cu2+, Hg2+, Cd2+ and Zn2+ions in aqueous solutions. The results show that the(3-Mercaptopropyl) triethoxysilane functionalized silica nanoparticles(SiO2-MPTES) play an important role in the selective adsorption of Cu2+ and Hg2+, the(3-Amincpropyl) trithoxysilane(APTES) functionalized silica nanoparticles(SiO2-APTES) exhibited maximum removal efficiency towards Pb2+ and Hg2+, the 1,8-Diaminoaphalene functionalized silica nanoparticles was excellent for removal of Hg2+ at room temperature, respectively.
基金the National Natural Science Foundation of China (21071001, 51142011, 21271004, 21201005 and 21271003)Ministry of Education Funded Projects Focus on returned overseas scholarProgram for New Century Excellent Talents in University (China)
文摘Two novel terpyridine-based chromophores with D-A (D = donor, A = acceptor) structural model containing modified triphenylamine moiety (L1 and L2 ) have been conveniently synthesized via formylation and reduction in satisfactory yields, and fully characterized. The single crystals of them were obtained and determined by X-ray diffraction analysis. The relationships between structure and photophysical properties of the two chromophores were investigated both experimentally and theoretically. The measured maximum TPA cross-sections per molecular weight (δmax /MW) of the chromophores are 0.63 GM/(g mol) (L1) and 0.72 GM/(g mol) (L2), respectively, in DMF as a high polar solvent. The results indicate that the value of δmax/MW could be well tuned by the intramolecular charge transfer (ICT), which could be realized by introducing additional elecron-donor/acceptor groups.
