Capital Normal University Library(CNU Library) initiated the first practical application of a 3D virtual library sites-navigation system(an electronic kiosk version)among Chinese academic and research libraries in 201...Capital Normal University Library(CNU Library) initiated the first practical application of a 3D virtual library sites-navigation system(an electronic kiosk version)among Chinese academic and research libraries in 2010. It was primarily based on the technologies of 3DsMax and Virtools. This paper concentrates on the discussion of the methods in creating the 3D model and in realizing the interaction among the data usage of the system. As a result, several important service functions of the system have been developed successfully so far for convenient public access. They include the functions of virtual-book searching, path navigation online, real-time message exchanges, and multi-media sharing, etc.展开更多
Short-chain chlorinated paraffins（SCCPs） are still controversial candidates for inclusion in the Stockholm Convention.The inherent mixture nature of SCCPs makes it rather difficult to explore their environmental beh...Short-chain chlorinated paraffins（SCCPs） are still controversial candidates for inclusion in the Stockholm Convention.The inherent mixture nature of SCCPs makes it rather difficult to explore their environmental behaviors.A virtual molecule library of 42,720 C10-SCCP congeners covering the full structure spectrum was constructed.We explored the structural effects on the thermodynamic parameters and environmental degradability of C10-SCCPs through semi-empirical quantum chemical calculations.The thermodynamic properties were acquired using the AM1 method,and frontier molecular orbital analysis was carried out to obtain the EHOMO,ELUMO and ELUMO-EHOMO for degradability exploration at the same level.The influence of the chlorination degree（NCl on the relative stability and environmental degradation was elucidated.A novel structural descriptor,μ,was proposed to measure the dispersion of the chlorine atoms within a molecule.There were significant correlations between thermodynamic values and NCl,while the reported NCl-dependent pollution profile of C10-SCCPs in environmental samples was basically consistent with the predicted order of formation stability of C10-SCCP congeners.In addition,isomers with largeμ showed higher relative stability than those with small μ.This could be further verified by the relationship between μ and the reactivity of nucleophilic substitution and · OH attack respectively.The C10-SCCP congeners with less Cl substitution and lower dispersion degree are susceptible to environmental degradation via nucleophilic substitution and hydroxyl radical attack,while direct photolysis of C10-SCCP congeners cannot readily occur due to the large ELUMO-EHOMO values.The chlorination effect and the conclusions were further checked with appropriate density functional theory（DFT） calculations.展开更多
. This paper analyzed and expounded on library network virtual community construction, building library website virtual community function model, revealing resource advantage, service advantage, competition advantage,.... This paper analyzed and expounded on library network virtual community construction, building library website virtual community function model, revealing resource advantage, service advantage, competition advantage, and cultural brand advantage around the platform of network virtual community.展开更多
Natural products（NPs） have long been recognized as a valuable resource for drug discovery, and bringing NP-related features to virtual libraries is believed to be an effective way to increase the coverage of druggab...Natural products（NPs） have long been recognized as a valuable resource for drug discovery, and bringing NP-related features to virtual libraries is believed to be an effective way to increase the coverage of druggable chemical space. Here, deep learning-based molecule generative model, which is a recent technique in de novo molecule design, was applied to generate virtual libraries with NP-like properties. Results demonstrated that the model was effective in generating molecules that highly resemble NPs. Moreover, the model was also found to be capable of generating NP-like molecules that were also easy to synthesize, significantly increasing the practical value of the compound library.展开更多
Some new theory and algorithms on wavelet analysis are proposed, including continuous wavelet transform （CWT）, discrete wavelet transform （DWT）, wavelet package transform （WPT）, wavelet denosing and mother wavel...Some new theory and algorithms on wavelet analysis are proposed, including continuous wavelet transform （CWT）, discrete wavelet transform （DWT）, wavelet package transform （WPT）, wavelet denosing and mother wavelet selection, etc. Using the component-based hierarchy mode, the platform for virtual instrument （VI） is constructed, and the functions such as data sampling, data analysis and data present, etc are provided. Subsequently, the wavelet analysis library is designed and developed. The library consists of expert system, experienced database, development platform and abundant wavelet analysis functional module, which together implement general and special wavelet analysis in the field of mechanical engineering, energy source, transportation and biomedicine, etc. Finally, the wavelet analysis virtual instrument library is applied to detect fault called engine knock. Experimental result indicates that the wavelet analysis virtual instrument library can efficiently solve the engineering problem such as detecting engine knock.展开更多
基金supported by the Beijing Social Science Foundation in China(Grant No.SM201010028014)
文摘Capital Normal University Library(CNU Library) initiated the first practical application of a 3D virtual library sites-navigation system(an electronic kiosk version)among Chinese academic and research libraries in 2010. It was primarily based on the technologies of 3DsMax and Virtools. This paper concentrates on the discussion of the methods in creating the 3D model and in realizing the interaction among the data usage of the system. As a result, several important service functions of the system have been developed successfully so far for convenient public access. They include the functions of virtual-book searching, path navigation online, real-time message exchanges, and multi-media sharing, etc.
基金jointly supported by the Chinese Academy of Sciences (Nos. KZCX2-YW-BR-25, XDB14030500 and YSW2013B01)the National High Technology Research and Development Program (863) of China (No. 2013AA065201)
文摘Short-chain chlorinated paraffins（SCCPs） are still controversial candidates for inclusion in the Stockholm Convention.The inherent mixture nature of SCCPs makes it rather difficult to explore their environmental behaviors.A virtual molecule library of 42,720 C10-SCCP congeners covering the full structure spectrum was constructed.We explored the structural effects on the thermodynamic parameters and environmental degradability of C10-SCCPs through semi-empirical quantum chemical calculations.The thermodynamic properties were acquired using the AM1 method,and frontier molecular orbital analysis was carried out to obtain the EHOMO,ELUMO and ELUMO-EHOMO for degradability exploration at the same level.The influence of the chlorination degree（NCl on the relative stability and environmental degradation was elucidated.A novel structural descriptor,μ,was proposed to measure the dispersion of the chlorine atoms within a molecule.There were significant correlations between thermodynamic values and NCl,while the reported NCl-dependent pollution profile of C10-SCCPs in environmental samples was basically consistent with the predicted order of formation stability of C10-SCCP congeners.In addition,isomers with largeμ showed higher relative stability than those with small μ.This could be further verified by the relationship between μ and the reactivity of nucleophilic substitution and · OH attack respectively.The C10-SCCP congeners with less Cl substitution and lower dispersion degree are susceptible to environmental degradation via nucleophilic substitution and hydroxyl radical attack,while direct photolysis of C10-SCCP congeners cannot readily occur due to the large ELUMO-EHOMO values.The chlorination effect and the conclusions were further checked with appropriate density functional theory（DFT） calculations.
文摘. This paper analyzed and expounded on library network virtual community construction, building library website virtual community function model, revealing resource advantage, service advantage, competition advantage, and cultural brand advantage around the platform of network virtual community.
基金The National Natural Science Foundation of China(Grant No.81573273,81673279,21572010 and 21772005)National Major Scientific and Technological Special Project for"Significant New Drugs Development"(Grant No.2018ZX09735001-003)
文摘Natural products（NPs） have long been recognized as a valuable resource for drug discovery, and bringing NP-related features to virtual libraries is believed to be an effective way to increase the coverage of druggable chemical space. Here, deep learning-based molecule generative model, which is a recent technique in de novo molecule design, was applied to generate virtual libraries with NP-like properties. Results demonstrated that the model was effective in generating molecules that highly resemble NPs. Moreover, the model was also found to be capable of generating NP-like molecules that were also easy to synthesize, significantly increasing the practical value of the compound library.
基金This project is supported by National Natural Science Foundation of China(No.50575233).
文摘Some new theory and algorithms on wavelet analysis are proposed, including continuous wavelet transform （CWT）, discrete wavelet transform （DWT）, wavelet package transform （WPT）, wavelet denosing and mother wavelet selection, etc. Using the component-based hierarchy mode, the platform for virtual instrument （VI） is constructed, and the functions such as data sampling, data analysis and data present, etc are provided. Subsequently, the wavelet analysis library is designed and developed. The library consists of expert system, experienced database, development platform and abundant wavelet analysis functional module, which together implement general and special wavelet analysis in the field of mechanical engineering, energy source, transportation and biomedicine, etc. Finally, the wavelet analysis virtual instrument library is applied to detect fault called engine knock. Experimental result indicates that the wavelet analysis virtual instrument library can efficiently solve the engineering problem such as detecting engine knock.
