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A 3D-QSAR Study of HIV-1 Integrase Inhibitors Using RASMS and Topomer CoMFA

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Chinese Journal of Structural Chemistry 2019年第6期38卷 867-881页

作者： TONG Jian-Bo qin shang-shang LEI Shan WANG Yang Shaanxi Key Laboratory of Chemical Additives for Industry Shaanxi University of Science and Technology

Acquired Immunodeficiency Syndrome(aiDS) is a significant human health threat around the world. Therefore, the study of anti-human immunodeficiency virus(HIV) drug design has become an important task for today’s society. In this paper, a three-dimensional quantitative structure-activity relationships study(3 D-QSAR) was conducted on 53 HIV-1 integrase inhibitors(IN) using random sampling analysis on molecular surface(RASMS) and Topomer comparative molecular field analysis(Topomer CoMFA). The multiple correlation coefficients of fitting, cross-validation, and external validation of two models were 0.926, 0.815 and 0.908 and 0.930, 0.726 and 0.855, respectively. The results indicated that two models obtained had both favorable estimation stability and good prediction capability. Topomer Search was used to search appropriate R groups from ZINC database, and 28 new compounds were designed thereby. The Topomer CoMFA model was subsequently used to predict the biological activity of these compounds, showing that 24 of the new compounds were more active than the template molecule. Ligands of the template molecule and new designed compounds were used for molecular docking to study the interaction of these compounds with the protein receptor. The results show that the ligands would form hydrogen-bonding interactions with the residues LEU58, THR83, GLN62, MET155, LYS119 and ALA154 of the protein receptor generally, thereby providing additional insights for the design of even more effective HIV/aiDS drugs.

关键词： 3D-QSAR integrase inhibitors RASMS Topomer CoMFA molecular docking

Dense Face Network:A Dense Face Detector Based on Global Context and Visual Attention Mechanism

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Machine Intelligence Research 2022年第3期19卷 247-256页

作者： Lin Song Jin-Fu Yang qing-Zhen shang Ming-ai Li Faculty of Information Technology Beijing University of TechnologyBeijing 100124China Beijing Key Laboratory of Computational Intelligence and Intelligent Systems Beijing 100124China

Face detection has achieved tremendous strides thanks to convolutional neural networks. However, dense face detection remains an open challenge due to large face scale variation, tiny faces, and serious occlusion. This paper presents a robust, dense face detector using global context and visual attention mechanisms which can significantly improve detection accuracy. Specifically, a global context fusion module with top-down feedback is proposed to improve the ability to identify tiny faces. Moreover, a visual attention mechanism is employed to solve the problem of occlusion. Experimental results on the public face datasets WIDER FACE and FDDB demonstrate the effectiveness of the proposed method.

关键词： Face detection global context attention mechanism computer vision deep learning

Conservation Laws of Differential Equations in Finance

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Communications in Theoretical Physics 2005年第6X期44卷 967-968页

作者： qin Mao-Chang MEI Feng-Xiang shang Mei School of Science Chongqing Technology and Business University Chongqing 400067 China School of Science Beijing Institute of Technology Beijing 100081 China

Conservation laws of some differential equations in fiance are studied in this paper. This method does not involve the use or existence of a variational principle. As an alternative, linearize the given equation and find adjoint equation of the linearized equation, the conservation laws can be constructed directly from the symmetries and adjoint symmetries of the associated linearized equation and its adjoint equation.

关键词： conservation law adjoint equation finance

Dual Space Analyzing Based on Symmetry Properties for Phonons of Si Quantum Dot

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Communications in Theoretical Physics 2002年第7期38卷 91-98页

作者： qin Guo-Yi REN shang-Fen ZHANG Zhi-Yong Department of Physics Nanjing University Nanjing 210093 China Department of Physics Illinois State University Normal IL 61790-4560 USA Department of Physics Tianjin Normal University Tianjin 300074 China

Phonon modes in spherical Si quantum dots (QDs) with up to 7.9 nm in diameter are calculated by using the projection operators of the group theory into valence force field model. The phonons of dot modes in each of five irreducible representations (symmetries) are classified by using a dual space analysis method. It is found that the bulk-like modes with localization radius much smaller than the dot's radius have clearly pronounced bulk specific-κdefinite bulk band (one in six modes). In Si dots of all sizes, each specific bulk-like dot mode has specific *** dot modes and bulk-like X-derived TA and LA dot modes red-shift in frequency with decreasing dot size. There is almost not LO/TO mixing for bulk-like modes. As for the surface-like modes localized at the periphery of the dot,their eigenmodes have not a dominant bulk specific-κ point parentage or a dominant BZ parentage around some special point. They are a superposition of many bulk bands with κ from all over the bulk BZ. They have much significant mode mixing than the bulk-like phonons. The classification of dot modes based on the symmetry of group theory will bring advantageous to the discussion of Ramam spectrum, electron-phonon interaction and other phonon-assisted effects in QDs.

关键词： phonon modes, quantum dots, dual space analyzing

Activation tagging identifies WRKY14 as a repressor of plant thermomorphogenesis in Arabidopsis

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Molecular Plant 2022年第11期15卷 1725-1743页

作者： Wenqi qin Ning Wang Qi Yin Huiling Li ai-Min Wu Genji qin State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources South China Agricultural UniversityGuangzhou 510642China State Key Laboratory of Protein and Plant Gene Research School of Life SciencesPeking UniversityBeijing 100871People’s Republic of China These authors contributed equally to this article.Affiliations

Increases in recorded high temperatures around the world are causing plant thermomorphogenesis and decreasing crop *** INTERACTING FACTOR 4(PIF4)is a central positive regulator of plant ***,the molecular mechanisms underlying PIF4-regulated thermomorphogenesis remain largely *** this study,we identified ABNORMAL THERMOMORPHOGENESIS 1(ABT1)as an important negative regulator of PIF4 and plant *** of ABT1 in the activation tagging mutant abt1-D caused shorter hypocotyls and petioles under moderately high temperature(HT).ABT1 encodes WRKY14,which belongs to subgroup II of the WRKY transcription *** of ABT1/WRKY14 or its close homologs,including ABT2/WRKY35,ABT3/WRKY65,and ABT4/WRKY69in transgenic plants caused insensitivity to HT,whereas the quadruple mutant abt1 abt2 abt3 abt4 exhibited greater sensitivity to *** were expressed in hypocotyls,cotyledons,shoot apical meristems,and leaves,but their expression were suppressed by *** assays showed that ABT1 can interact with TCP5,a known positive regulator of PIF4,and interrupt the formation of the TCP5-PIF4 complex and repress its transcriptional activation *** analysis showed that ABT1 functioned antagonistically with TCP5,BZR1,and PIF4 in plant *** together,our results identify ABT1/WRKY14 as a critical repressor of plant thermomorphogenesis and suggest that ABT1/WRKY14,TCP5,and PIF4 may form a sophisticated regulatory module to fine-tune PIF4 activity and temperature-dependent plant growth.

关键词： plant thermomorphogenesis WRKY transcription factor TCP transcription factor ABT1 PIF4

Methane hydrate formation in porous media:Overview and perspectives

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Journal of Energy Chemistry 2022年第11期31卷 454-480,I0012页

作者： Yue qin Liyan shang Zhenbo Lv Jianyu He Xu Yang Zhien Zhang College of Petroleum Engineering Liaoning Petrochemical UniversityFushun 113001LiaoningChina School of Environmental&Safety Engineering Liaoning Petrochemical UniversityFushun 113001LiaoningChina College of Petroleum and Chemical Engineering Liaoning Petrochemical UniversityFushun 113001LiaoningChina School of Computer Science Shenyang Aerospace UniversityShenyang 110135LiaoningChina Department of Chemical and Biomedical Engineering West Virginia UniversityMorgantownWV 26506United States

Natural gas hydrate(NGH)has recently received more attention as a cleaner alternative energy source that not only reduces carbon emissions caused by the use of conventional fossil fuels but also plays a key role in global climate ***,hydrate-based technologies,particularly hydrate-based carbon capture and storage,have enormous promise for decreasing global carbon emissions,and porous media play an important role in all hydrate-based ***,this paper reviews the recent applications of porous media in the field of methane hydrate(MH)formation and analyzes the influence of porous media systems on MH phase equilibria and formation *** is because the efficiency of hydrate-based technologies is determined mainly by the phase equilibrium and formation kinetics of *** influence of the nature of the media on MH formation in porous media systems is comprehensively summarized to understand how porous media can efficiently enhance the kinetics of hydrate *** are necessary for rapid hydrate formation,and the effect of various promoters on MH formation was also *** on the aforementioned overview and understanding,the mechanisms for MH formation in various porous media systems are ***,the future perspectives and challenges of hydrate-based technologies in tackling global climate change were *** review provides a fundamental understanding of the application and development of porous media in rapid hydrate formation,a fair evaluation of the performance of various porous media systems,and critical insights into major research foci.

关键词： Methane hydrate Porous media Phase equilibrium Kinetics Carbon neutrality

Boosting low-temperature selective catalytic reduction of NO_(x)with NH_(3)of V_(2)O_(5)/TiO_(2)catalyst via B-doping

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Chinese Journal of Chemical Engineering 2022年第4期35卷 377-383页

作者： Hanghang Li Wei Zhao Licheng Wu Qian Wang Danhong shang qin Zhong School of Energy&Power Engineering Jiangsu UniversityZhenjiang 212013China School of Environmental and Chemical Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China School of Chemical Engineering Nanjing University of Science and TechnologyNanjing 210094China

A series of B-doped V_(2)O_(5)/TiO_(2) catalysts has been prepared the by sol-gel and impregnation methods to investigate the influence of B-doping on the selective catalytic reduction(SCR)of NOxwith NH_(3).X-ray diffraction,Brunauer-Emmett-Teller specific surface area,scanning electron microscope,X-ray photoelectron spectroscopy,temperature-programmed reduction of H_(2) and temperature-programmed desorption of NH_(3)technology were used to study the effect of the B-doping on the structure and NH_(3)-SCR activity of V_(2)O_(5)/TiO_(2) *** experimental results demonstrated that the introduction of B not only improved the low-temperature SCR activity of the catalysts,but also broadened the activity temperature *** best SCR activity in the entire test temperature range is obtained for VTiB_(2.0) with 2.0%doping amount of B and the NO_(x) conversion rate is up to 94.3%at 210℃.The crystal phase,specific surface area,valence state reducibility and surface acidity of the active components for the as-prepared catalysts are significantly affected by the B-doping,resulting in an improved NH_(3)-SCR *** results suggest that the V_(2)O_(5)/TiO_(2) catalysts with an appropriate B content afford good candidates for SCR in the low temperature window.

关键词： B-doping Catalyst SCR NO_(x) Support

Measurement of He2* density with an auxiliary measuring electrode in atmospheric pressure plasma jet

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Plasma Science and Technology 2019年第8期21卷 51-56页

作者： Bing QI Chunxu qin Haikun shang Li XIONG Key Laboratory of Modern Power System Simulation and Control&Renewable Energy Technology Ministry of EducationNortheast Electric Power UniversityJilin132012People’s Republic of China College of Biomedical Engineering Jilin Medical UniversityJilin132013People’s Republic of China

In this study, the density of metastable He2* in an atmospheric-pressure plasma jet operating in helium with 0.001% nitrogen has been measured using an auxiliary measuring electrode *** the glow discharge mode, waveforms from two grounding electrodes, including one main discharge electrode and one auxiliary electrode, are *** isolated current peak formed by Penning ionization in waveforms from the auxiliary measuring electrode is identified to calculate the density of metastable He2*.In our discharge environment, the helium metastable densities along the jet axis direction are between 2.26×1013 and 1.74×1013 cm-3,which is in good agreement with the results measured by other *** measurement technique can be conveniently applied to the diagnosis of metastable He2* in an atmospheric-pressure plasma jet array.

关键词： atmospheric plasma jet dielectric barrier discharge density of metastable helium

DNA methylation assay for colorectal carcinoma

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Cancer Biology & Medicine 2017年第1期14卷 42-49页

作者： Ji-Jun Chen ai-qin Wang qing-Qi Chen Research&Development Allonger LLCColumbia 22045MDUSA Mei Chen Biotechnology Co.Ltd. Qingdao 266012China The Affiliated Hospital of qingdao University Qingdao 266003China

Colorectal carcinoma(CRC) is a common cause of morbidity and mortality worldwide. Two pathogenic pathways are involved in the development of adenoma to CRC. The first pathway involves APC/β-catenin characterized by chromosomal instability resulting in the accumulation of mutations. The second pathway is characterized by lesions in DNA mismatch repair *** DNA methylation in selected gene promoters has emerged as a new epigenetic pathway in CRC development. CRC screening is the most efficient strategy to reduce death. Specific DNA methylation events occur in multistep *** gene silencing is a causative factor of CRC development. DNA methylations have been extensively examined in stool from CRC and precursor lesions. Many methylated genes have been described in CRC and adenoma, although no definite DNA methylation biomarkers panel has been established. Multiple DNA methylation biomarkers, including secreted frizzled-related protein 2, secreted frizzled-related protein 1, tissue factor pathway inhibitor 2, vimentin, and methylguanine DNA methyltransferase, have been further investigated, and observations have revealed that DNA methylation biomarkers exhibit with high sensitivity and specificity. These markers may also be used to diagnose CRC and adenoma in early stages. Real time polymerase chain reaction(q PCR) is sensitive, scalable, specific, reliable, time saving, and cost effective. Stool exfoliated markers provide advantages, including sensitivity and specificity. A stool q PCR methylation test may also be an enhanced tool for CRC and adenoma screening.

关键词： Biomarker colorectal carcinoma DNA methylation real time PCR stool