期刊：
Drug Discovery Today,2020年25(1):248-258 ISSN：1359-6446
通讯作者：
Jia, Chen-Yang
作者机构：
[Yang, Guang-Fu; Li, Jing-Yi; Jia, Chen-Yang; Hao, Ge-Fei] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.;[Yang, Guang-Fu; Hao, Ge-Fei] Cent China Normal Univ, Int Joint Res Ctr Intelligent Biosensor Technol &, Wuhan 430079, Peoples R China.;[Hao, Ge-Fei] Guizhou Univ, State Key Lab Breeding Base Green Pesticide & Agr, Key Lab Green Pesticide & Agr Bioengn, Minist Educ,Res & Dev Ctr Fine Chem, Guiyang 550025, Peoples R China.;[Yang, Guang-Fu] Collaborat Innovat Ctr Chem Sci & Engn, Tianjin 300072, Peoples R China.
通讯机构：
[Jia, Chen-Yang] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
摘要：
Undesirable pharmacokinetic (PK) properties or unacceptable toxicity are the main causes of the failure of drug candidates at the clinical trial stage. Since the concept of drug-likeness was first proposed, it has become an important consideration in the selection of compounds with desirable bioavailability during the early phases of drug discovery. Over the past decade, online resources have effectively facilitated drug-likeness studies in an economical and time-efficient manner. Here, we provide a comprehensive summary and comparison of current accessible online resources, in terms of their key features, application fields, and performance for in silico drug-likeness studies. We hope that the assembled toolbox will provide useful guidance to facilitate future in silico drug-likeness research.
期刊：
IEEE Transactions on Industrial Informatics,2020年16(1):544-554 ISSN：1551-3203
通讯作者：
Liu, Hai
作者机构：
[Liu, Sannyuya; Liu, Tingting; Chen, Zengzhao; Zhang, Zhaoli; Liu, Hai] Cent China Normal Univ, Natl Engn Res Ctr E Learning, Wuhan 430079, Peoples R China.;[Liu, Tingting] Carnegie Mellon Univ, Sch Comp Sci, Pittsburgh, PA 15213 USA.;[Li, You-Fu; Liu, Hai] City Univ Hong Kong, Dept Mech Engn, Kowloon, Hong Kong, Peoples R China.;[Li, You-Fu] City Univ Hong Kong, Shenzhen Res Inst, Shenzhen 518057, Peoples R China.
通讯机构：
[Liu, Hai] C;Cent China Normal Univ, Natl Engn Res Ctr E Learning, Wuhan 430079, Peoples R China.
摘要：
Infrared (IR) spectral imaging sensing is a powerful visual technique for industrial material recognition in robot vision systems. However, the imaging sensing data have issues of random noise and band overlap. Resolution enhancement is usually the first step in the preprocessing procedure of industrial robot vision sensing. In this article, we develop a resolution-enhancement algorithm with total variation (TV) constraints for the degraded Fourier transform IR (FTIR) spectrum due to overlap and noise degradation in the robot vision sensing. The kernel function is calculated using the spectrometer imaging systems and Fourier optical theory. The proposed model not only can remove noises effectively but also can estimate the kernel function because of the adaptive TV as constraint regularization. This model is examined by a set of simulated FTIR spectra with the Poisson noises and a series of real FTIR spectra. The proposed model is compared with the other state-of-the-art methods in terms of performance. Experimental results demonstrate that the proposed approach can split the overlap band effectively while the spectral structure details are retained satisfactorily. The enhanced high-resolution imaging spectrum data can raise the robot vision sensing accuracy in industrial intelligent systems.
作者机构：
[Ketel, T.; Tuning, N.; Hynds, D.; Perez, D. H. Campora; Usachov, A.; Hart, R.; Kuindersma, H. S.; de Vries, J. A.; Heijhoff, K.; Veronesi, M.; Aaij, R.; Snoch, A.; Greim, R.; van Beuzekom, M.; Martinez, M. Lucio; Kostiuk, I; Jans, E.; Esen, S.; Pellegrino, A.; Vitkovskiy, A.; Merk, M.; Onderwater, C. J. G.; van Veghel, M.; Butter, J. S.; Koppenburg, P.; Akiba, K. Carvalho; Gras, C. Sanchez; Raven, G.; Sole, S. Ferreres; Sierra, C. Vazquez; Govorkova, E.; Schubiger, M.; Benson, S.; Hulsbergen, W.] Nikhef Natl Inst Subat Phys, Amsterdam, Netherlands.;[Massafferri, A.; Cruz Torres, M.; De Miranda, J. M.; Gomes, A.; Torres Machado, D.; dos Reis, A. C.; Bediaga, I] Ctr Brasileiro Pesquisas Fis CBPF, Rio De Janeiro, Brazil.;[Lopes, J. H.; Polycarpo, E.; Souza De Paula, B.; Gandelman, M.; Rangel, M. S.; Gbel, C.; Ferreira Rodrigues, F.; Hicheur, A.; Nasteva, I; Sellam, S.; Otalora Goicochea, J. M.; Silva de Oliveira, L.; De Paula, L.; Amato, S.] Univ Fed Rio de Janeiro UFRJ, Rio De Janeiro, Brazil.;[Yang, Z.; Cai, H.; Jiang, F.; Fan, J.; Liu, G.; Ren, Z.; Xu, L.; Tang, Z.; Li, H.; Wang, J.; Wang, M.; Hu, J.; Zhang, W. C.; Gu, C.; Xing, H.; Chen, C.; Zhu, X.; Sun, L.; Luo, Y.; Mu, H.; Zeng, M.; Zhang, L.; Gan, Y.; Liu, X.] Tsinghua Univ, Ctr High Energy Phys, Beijing, Peoples R China.;[Gao, Y.; Zhang, S.; Xu, A.; Xu, Z.] Peking Univ, State Key Lab Nucl Phys & Technol, Sch Phys, Beijing, Peoples R China.
期刊：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2020年142(26):11417-11427 ISSN：0002-7863
通讯作者：
Qiu, Ming;Yu, Ying;Ren, Zhifeng
作者机构：
[Xiao, Qin; Huang, Chuqiang; Zhang, Wei; Yu, Ying; Yu, Luo; Shuai, Ling; Qiu, Ming] Cent China Normal Univ, Coll Phys Sci & Technol, Inst Nanosci & Nanotechnol, Wuhan 430079, Peoples R China.;[Yu, Luo; Ren, Zhifeng] Univ Houston, Dept Phys, Houston, TX 77204 USA.;[Yu, Luo; Ren, Zhifeng] Univ Houston, Texas Ctr Superconduct, Univ Houston TcSUH, Houston, TX 77204 USA.;[Zhang, Jing; An, Pengfei] Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China.
通讯机构：
[Qiu, M; Yu, Y] C;[Ren, Zhifeng] U;Cent China Normal Univ, Coll Phys Sci & Technol, Inst Nanosci & Nanotechnol, Wuhan 430079, Peoples R China.;Univ Houston, Dept Phys, Houston, TX 77204 USA.;Univ Houston, Texas Ctr Superconduct, Univ Houston TcSUH, Houston, TX 77204 USA.
摘要：
Oxygen-bearing copper (OBC) has been widely studied for enabling the C-C coupling of the electrocatalytic CO(2) reduction reaction (CO(2)RR) since this is a distinctive hallmark of strongly correlated OBC systems and may benefit many other Cu-based catalytic processes. Unresolved problems, however, include the instability of and limited knowledge regarding OBC under realistic operating conditions, raising doubts about its role in CO(2)RR. Here, an atypical and stable OBC catalyst with a hierarchical pore and nanograin-boundary structure was constructed and was found to exhibit efficient CO(2)RR for the production of ethylene with a Faradaic efficiency of 45% at a partial current density of 44.7 mA cm(-2) in neutral media, and the ethylene partial current density is nearly 26 and 116 times that of oxygen-free copper (OFC) and commercial Cu foam, respectively. More importantly, the structure-activity relationship in CO(2)RR was explored through a comprehensive analysis of experimental data and computational techniques, thus increasing the fundamental understanding of CO(2)RR. A systematic characterization analysis suggests that atypical OBC (Cu(4)O) was formed and that it is stable even at -1.00 V [(vs the reversible hydrogen electrode (RHE)]. Density functional theory calculations show that the atypical OBC enables control over CO adsorption and dimerization, making it possible to implement a preference for the electrosynthesis of ethylene (C(2)) products. These results provide insight into the synthesis and structural characteristics of OBC as well as its interplay with ethylene selectivity.
期刊：
RESEARCH IN TRANSPORTATION BUSINESS AND MANAGEMENT,2020年37:100557 ISSN：2210-5395
通讯作者：
Zhang, Wei
作者机构：
[Wang, Chenxiao; Zhang, Qingpu] Harbin Inst Technol, Sch Management, HIT Sci Pk,2 Yikuang Rd, Harbin 150001, Peoples R China.;[Zhang, Wei] Cent China Normal Univ, Sch Publ Adm, Rm 431,Bldg Gongguan,152 Luoyu Rd, Wuhan 430079, Hubei, Peoples R China.
通讯机构：
[Zhang, Wei] C;Cent China Normal Univ, Sch Publ Adm, Rm 431,Bldg Gongguan,152 Luoyu Rd, Wuhan 430079, Hubei, Peoples R China.
关键词：
Big-data analytics capability;External corporate social responsibility;Firm performance;Green supply chain management;Internal corporate social responsibility;Stakeholder theory
摘要：
Green supply chain management (GSCM) has attracted wide attention from academia and practitioners with the improvement of environmental awareness. Based on stakeholder theory, the purpose of this study is to explore the relationship between corporate social responsibility (CSR), green supply chain management and firm performance, and to consider the context of big-data analytics capability. Based on 260 samples of Chinese manufacturing industry in three measurement periods, hierarchical multiple regression method was used to analyze the data and test our hypotheses. The empirical results show that internal CSR (management practice towards employees) and external CSR (management practice towards external stakeholders) has a positive impact on green supply chain management. Green supply chain management has a positive impact on firm performance, and big-data analytics capability has a positive moderating effect on the relationship between external CSR and green supply chain management. The theoretical contributions and practical implications are also discussed.
作者机构：
[Zhu, Chengzhou; Yan, Hongye; Wu, Yu; Jiao, Lei; Gu, Wenling] Cent China Normal Univ Wuhan, Key Lab Pesticide & Chem Biol, Int Joint Res Ctr Intelligent Biosensing Technol, Minist Educ,Coll Chem, Wuhan 430079, Peoples R China.;[Du, Dan; Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.
通讯机构：
[Zhu, Chengzhou] C;[Lin, Yuehe] W;Cent China Normal Univ Wuhan, Key Lab Pesticide & Chem Biol, Int Joint Res Ctr Intelligent Biosensing Technol, Minist Educ,Coll Chem, Wuhan 430079, Peoples R China.;Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.
作者：
Acharya, S.*;Adamova, D.;Adhya, S. P.;Adler, A.;Adolfsson, J.;...
期刊：
PHYSICAL REVIEW C,2020年101(4) ISSN：2469-9985
通讯作者：
Acharya, S.
作者机构：
[Muhuri, S.; Sheikh, A., I; Mondal, M.; Ahammed, Z.; Chattopadhyay, S.; Acharya, S.; Singhal, V; Chandra, S.; Alam, S. N.; Sadhu, S.; Puranapanda, K.; Thakur, S.; Adhya, S. P.; Singh, V. K.; Khan, S. A.; Dubey, A. K.; Sarkar, N.; Saha, S. K.; Ghosh, P.; Saini, J.; Patra, R. N.] Homi Bhabha Natl Inst, Variable Energy Cyclotron Ctr, Kolkata, India.;[Grigoryan, A.] Yerevan Phys Inst Fdn, Alikhanyan Natl Sci Lab, Yerevan, Armenia.;[Trubnikov, V; Alkin, A.; Yurchenko, V; Zinovjev, G.] Natl Acad Sci Ukraine, Bogolyubov Inst Theoret Phys, Kiev, Ukraine.;[Ghosh, S. K.; Prasad, S. K.; Das, S.; Biswas, R.; Biswas, S.; Das, P.; Modak, A.; Raha, S.; Bhat, M. A.] Bose Inst, Dept Phys, Kolkata, W Bengal, India.;[Ghosh, S. K.; Prasad, S. K.; Das, S.; Biswas, R.; Biswas, S.; Das, P.; Modak, A.; Raha, S.; Bhat, M. A.] Ctr Astroparticle Phys & Space Sci CAPSS, Kolkata, W Bengal, India.
通讯机构：
[Acharya, S.] H;Homi Bhabha Natl Inst, Variable Energy Cyclotron Ctr, Kolkata, India.
摘要：
Midrapidity production of pi(+/-), K-+/-, and (<(p))over bar>p measured by the ALICE experiment at the CERN Large Hadron Collider, in Pb-Pb and inelastic pp collisions at root s(NN) = 5.02 TeV, is presented. The invariant yields are measured over a wide transverse momentum (p(T)) range from hundreds of MeV/c up to 20 GeV/c. The results in Pb-Pb collisions are presented as a function of the collision centrality, in the range 0-90%. The comparison of the P-T -integrated particle ratios, i.e., proton-to-pion (p/pi) and kaon-to-pion (K/pi) ratios, with similar measurements in Pb-Pb collisions at root s(NN) = 2.76 TeV show no significant energy dependence. Blast-wave fits of the p(T) spectra indicate that in the most central collisions radial flow is slightly larger at 5.02 TeV with respect to 2.76 TeV. Particle ratios (p/pi, K/pi) as a function of p(T) show pronounced maxima at p(T) approximate to 3 GeV/c in central Pb-Pb collisions. At high p(T) , particle ratios at 5.02 TeV are similar to those measured in pp collisions at the same energy and in Pb-Pb collisions at root sNN = 2.76 TeV. Using the pp reference spectra measured at the same collision energy of 5.02 TeV, the nuclear modification factors for the different particle species are derived. Within uncertainties, the nuclear modification factor is particle species independent for high p(T) and compatible with measurements at root sNN = 2.76 TeV. The results are compared to state-of-the-art model calculations, which are found to describe the observed trends satisfactorily.
期刊：
International Journal of Environmental Research and Public Health,2020年17(5) ISSN：1661-7827
通讯作者：
Liu, Linping
作者机构：
[Wang, Yufan; Fan, Changyu] Cent China Normal Univ, Sch Sociol, Wuhan 430079, Hubei, Peoples R China.;[Liu, Linping] Hangzhou Normal Univ, Sch Publ Adm, Hangzhou 311121, Zhejiang, Peoples R China.;[Guo, Wei; Ren, Meina; Jilili, Maitixirepu; Liu, Linping; Ye, Chenchen; Yang, Anuo] Nanjing Univ, Sch Social & Behav Sci, Nanjing 210046, Jiangsu, Peoples R China.;[Xu, Peng] Wuhan Univ, Sch Sociol, Wuhan 430072, Hubei, Peoples R China.;[Long, Hexing] Minzu Univ China, Sch Econ, Beijing 100081, Peoples R China.
通讯机构：
[Liu, Linping] H;[Liu, Linping] N;Hangzhou Normal Univ, Sch Publ Adm, Hangzhou 311121, Zhejiang, Peoples R China.;Nanjing Univ, Sch Social & Behav Sci, Nanjing 210046, Jiangsu, Peoples R China.
关键词：
2019 novel coronavirus;population size;quasi-experimental approach;social characteristics of floating population;the origins of Wuhan's migrants
摘要：
After the 2019 novel coronavirus (2019-nCoV) outbreak, we estimated the distribution and scale of more than 5 million migrants residing in Wuhan after they returned to their hometown communities in Hubei Province or other provinces at the end of 2019 by using the data from the 2013-2018 China Migrants Dynamic Survey (CMDS). We found that the distribution of Wuhan's migrants is centred in Hubei Province (approximately 75%) at a provincial level, gradually decreasing in the surrounding provinces in layers, with obvious spatial characteristics of circle layers and echelons. The scale of Wuhan's migrants, whose origins in Hubei Province give rise to a gradient reduction from east to west within the province, and account for 66% of Wuhan's total migrants, are from the surrounding prefectural-level cities of Wuhan. The distribution comprises 94 districts and counties in Hubei Province, and the cumulative percentage of the top 30 districts and counties exceeds 80%. Wuhan's migrants have a large proportion of middle-aged and high-risk individuals. Their social characteristics include nuclear family migration (84%), migration with families of 3-4 members (71%), a rural household registration (85%), and working or doing business (84%) as the main reason for migration. Using a quasi-experimental analysis framework, we found that the size of Wuhan's migrants was highly correlated with the daily number of confirmed cases. Furthermore, we compared the epidemic situation in different regions and found that the number of confirmed cases in some provinces and cities in Hubei Province may be underestimated, while the epidemic situation in some regions has increased rapidly. The results are conducive to monitoring the epidemic prevention and control in various regions.
