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Docking-based inverse virtual screening: methods,applications, and challenges

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Biophysics Reports 2018年第1期4卷 1-16页

作者： Xianjin Xu Marshal Huang xiaoqin zou Dalton Cardiovascular Research Center University of Missouri Department of Physics and Astronomy University of Missouri Informatics Institute University of Missouri Department of Biochemistry University of Missouri

Identifying potential protein targets for a small-compound ligand query is crucial to the process of drug development. However, there are tens of thousands of proteins in human alone, and it is almost impossible to scan all the existing proteins for a query ligand using current experimental ***, a computational technology called docking-based inverse virtual screening(IVS) has attracted much attention. In docking-based IVS, a panel of proteins is screened by a molecular docking program to identify potential targets for a query ligand. Ever since the first paper describing a docking-based IVS program was published about a decade ago, the approach has been gradually improved and utilized for a variety of purposes in the field of drug discovery. In this article, the methods employed in dockingbased IVS are reviewed in detail, including target databases, docking engines, and scoring function methodologies. Several web servers developed for non-expert users are also reviewed. Then, a number of applications are presented according to different research purposes, such as target identification,side effects/toxicity, drug repositioning, drug–target network development, and receptor design. The review concludes by discussing the challenges that docking-based IVS needs to overcome to become a robust tool for pharmaceutical engineering.

关键词： Polypharmacology Molecular docking Drug repositioning Inverse virtual screening Target fishing Side effects

Unique fluorophilic pores engineering within porous aromatic frameworks for trace perfluorooctanoic acid removal

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National Science Review 2023年第10期10卷 106-113页

作者： Chi Zhang Junchao Dong Panpan Zhang Lei Sun Liu Yang Wenjian Wang xiaoqin zou Yunning Chen Qingkun Shang Danyang Feng Guangshan Zhu Faculty of Chemistry Northeast Normal University Institute of Molecular Sciences and Engineering Institute of Frontier and Interdisciplinary Science Shandong University

Perfluorooctanoic acid(PFOA),a representative of per/polyfluorinated alkyl substances,has become a persistent water pollutant of widespread concern due to its biological toxicity and refractory *** this work,we design and synthesize two porous aromatic frameworks(PAF) of PAF-CF3and PAF-C2F5using fluorine-containing alkyl based monomers in tetrahedral *** PAFs exhibit nanosized pores(～1.0 nm) of high surface areas(over 800 m2g-1) and good *** adsorption capacity(>740 mg g-1) and superior efficiency(>24 g mg-1h-1) are achieved toward the removal of PFOA with 1μg L-1concentration owing to unique C-F…F-C *** particular,PAF-CF3and PAF-C2F5are able to reduce the PFOA concentration in water to 37.9 ng L-1and 43.3 ng L-1,below EPA regulations(70 ng L-1).The reusability and high efficiency give both PAFs a great potential for sewage treatment.

关键词： porous aromatic frameworks fluorophilicity perfluorooctanoic acid adsorption removal halogen interactions

Dual-templating surface gel into thin SSZ-13 zeolite membrane for fast selective hydrogen separation

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Aggregate 2022年第6期3卷 157-165页

作者： Huazhen Rong Yixing Guan Jun Li Ziyi Li Dan Ma Jingjing Zhang Terence Xiaoteng Liu xiaoqin zou Faculty of Chemistry Northeast Normal UniversityChangchunChina School of Energy and Environmental Engineering University of Science and Technology BeijingBeijingChina Department of Mechanical and Construction Engineering Faculty of Engineering and EnvironmentNorthumbria UniversityNewcastle Upon TyneUK

Highly permeable zeolite membranes are desirable for fast gas separation in the *** the membrane’s thickness is deemed to be an optimal solution for permeability ***,we report the synthesis route of thin SSZ-13 zeolite membranes via the conversion of template-contained surface *** synthesis gel is fully crystallized into crack-free SSZ-13 membranes assisted with dual templates of N,N,N-trimethyl-1-adamantammonium hydroxide(TMAdaOH)and tetraethylammonium hydroxide(TEAOH).The specific functions of TMAdaOH for structure directing and TEAOH for crystallization regulating are well *** surface gel layer is impregnated onto porous alumina with subsequent crystallization into a 500 nm thick *** submicron-thick membrane exhibits high H_(2)permeance with 50×10^(-8)mol s^(-1)m^(-2)Pa^(-1)during hydrogen ***,the separation factors are retained around 23.0 and 31.5 for H_(2)/C_(2)H_(6)and H_(2)/C_(3)H_(8),*** approach offers a possibility for obtaining high-quality zeolite membranes for efficient hydrogen separation.

关键词： gas separation hydrogen selectivity zeolite membrane

Synthesis Optimization of SSZ-13 Zeolite Membranes by Dual Templates for N_(2)/NO_(2) Separation

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Chemical Research in Chinese Universities 2022年第1期38卷 250-256页

作者： LI Jun RONG Huazhen CHEN Cong LI Ziyi ZUO Jiayu WANG Wenjian LIU Xinjian GUAN Yixing YANG Xiong LIU Yingshu zou xiaoqin ZHU Guangshan School of Energy and Environmental Engineering University of Science and Technology BeijingBeijing 100083P.R.China Faculty of Chemistry Northeast Normal UniversityChangchun 130024P.R.China Science and Technology on Reactor System Design Technology Laboratory Nuclear Power Institute of ChinaChengdu 610213P.R.China

High-silica SSZ-13 zeolite membranes are promising in industrial separations of light gases and continuous membranes are highly demanded for better separation performances. Herein, pure-phase, continuous and thin SSZ-13 zeolite membranes were synthesized using dual templates of N,N,N-trimethtyl-1-adamantammonium hydroxide(TMAdaOH) and tetraethylammonium hydroxide(TEAOH). Systematical investigations of TMAdaOH/TEAOH ratios and their concentrations show that TMAdaOH acts as the main structure-directing agent in the formation of the SSZ-13 zeolite. TMAdaOH cooperatively plays with TEAOH in promoting the SSZ-13 crystal intergrowth to form a continuous polycrystalline membrane. Additionally, appropriate introduction of TEAOH is able to adjust the membrane thickness to the crystal-comparable size of ca. 2.0 μm. The SSZ-13 membranes are further applied for N2/NO2separation, which is firstly reported on zeolite membranes. The gas permeation results show that the SSZ-13 membrane synthesized by the dual-template approach exhibits selective separation of N2 over NO2 with N2/NO2 separation factor of 7.6 and N2 permeance of 1.66×10-8 mol·m-2·s-1·Pa-1.

关键词： Zeolite membrane Dual template SSZ-13 Gas separation Nitrogen dioxide

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我国公司治理法律制度的弊端检讨及完善路径

法学杂志 2020年第1期41卷 74-82页

作者：邹小琴山东政法学院民商法学院

我国的公司治理立法呈现出割裂性、矛盾性与过渡性的特征,问题并不在于立法模式的选择,而在于立法体例的设计不当。目前的最佳解决途径是改变既有的公司立法体例,抛弃有限责任公司和股份有限公司的传统分类,将公司分为开放型公司和封闭... 详细信息

我国的公司治理立法呈现出割裂性、矛盾性与过渡性的特征,问题并不在于立法模式的选择,而在于立法体例的设计不当。目前的最佳解决途径是改变既有的公司立法体例,抛弃有限责任公司和股份有限公司的传统分类,将公司分为开放型公司和封闭型公司来有针对性地设计公司治理制度。规则应进一步细化,仅仅对开放型公司强制规定公司内部治理制度,对封闭型公司则赋予更多的自主权,由股东在章程中自由进行公司组织机构的设置。通过立法体例的改革和规则的细化来满足私法对自由价值的追求和商主体对成本的控制,保障公司营利性目标的实现。

关键词：公司治理股东本位效益代理权

Surface-gel-conversion synthesis of submicron-thick MFI zeolite membranes to expedite shape-selective separation of hexane isomers

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Science China Materials 2021年第2期64卷 374-382页

作者： Huazhen Rong Gaimei Wang Jiaxu Yan xiaoqin zou Guangshan Zhu Faculty of Chemistry Northeast Normal UniversityChangchun130024China Key Laboratory of UV-Emitting Materials and Technology of Ministry of Education Northeast Normal UniversityChangchun130024China

Ultrathin zeolite membranes are of paramount importance in accelerating gas transport during membrane separation,and lowering down their membrane thicknesses to submicron scale is deemed to be very ***,we develop an advanced approach of surface gel conversion for synthesis of submicron-thick pure silica MFI(silicalite-1)zeolite *** gel is prepared by finely adjusting the precursor composition,enabling its reduced *** unfavorable wetting of the support surface can effectively prevent gel penetration into alumina support *** by the seeds,the surface gel is directly and fully crystallized into an MFI zeolite membrane with minimal water steam.A membrane with a thickness of 500 nm is successfully acquired and it is free of visible ***,the as-synthesized membranes exhibit rapid and selective separation of hexane isomers by virtue of unprecedentedly high n-hexane permeance of 24.5×10^−7 mol m^−2 s^−1 Pa^−1 and impressive separation factors of 13.3-22.6 for n-hexane over its *** developed approach is of practical interest for sustainable synthesis of high-quality zeolite membranes.

关键词： zeolite synthesis silica gel chemistry thin membrane hexane separation isomer selectivity

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我国大学生学校适应特征的实证分析

现代教育管理 2014年第5期 100-104页

作者：邹小勤厦门大学福建厦门361005

大学阶段是学生成长的关键时期,实现学校适应是大学生健康成长的重要保证。采用自编量表对74602名大学生进行学校适应的调查发现,学习适应和就业自信是大学生学校适应最为困难的两个维度,不同类别的大学生其学校适应水平呈现出显著不同... 详细信息

大学阶段是学生成长的关键时期,实现学校适应是大学生健康成长的重要保证。采用自编量表对74602名大学生进行学校适应的调查发现,学习适应和就业自信是大学生学校适应最为困难的两个维度,不同类别的大学生其学校适应水平呈现出显著不同,其中大二学生、理学类学生的学校适应需要得到进一步关注。

关键词：大学生学校适应特征

A customized zeolitic imidazolate framework enabling bionic preconcentration of ultralow CO_(2)

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Science China Materials 2024年第10期67卷 3401-3407页

作者： Hongyang Jin Ziyang Wang Guangli Yu Junchao Dong Shuai Zhao Fengchao Cui Hao Zhang Guolong Lu xiaoqin zou Zhiyong Chang Key Laboratory of Bionic Engineering(Ministry of Education) College of Biological and Agricultural EngineeringJilin UniversityChangchun 130022China Faculty of Chemistry Northeast Normal UniversityChangchun 130024China

Advancing our understanding of global climate,particularly in polar regions,requires accurate detection of carbon dioxide(CO_(2))in ice cores and deep sea ***,detecting trace levels of CO_(2)in these areas presents significant *** introduce a novel preconcentration approach using functionalized zeolitic imidazolate framework,ZIF-8(CN),for the detection of ultra-low CO_(2).ZIF-8(CN)has small pores(4.4■and cyano groups(–CN),enabling highly selective adsorption of CO_(2)(36.2 cm^(3)g^(−1))over N_(2)(1.6 cm^(3)g^(−1))at 298 *** mechanism involves unique–CN···CO_(2)···–CN interactions within the pore *** cast into a film on an aluminum substrate,ZIF-8(CN)demonstrates exceptional CO_(2)preconcentration capability(1 ppm in N_(2))with an extraordinary preconcentration factor of 748,outperforming traditional ZIF and zeolite ***,a ZIF-8(CN)preconcentrator is designed and fabricated with bionic gas flow of fractal structure which optimizes the gas-film contact,and thus its performance is further improved by 115%.

关键词： zeolitic imidazolate frameworks selective CO_(2)adsorption gas preconcentration MOF films

Synthetic subnanochannels in porous aromatic frameworks accelerate selective water permeation in membrane desalination

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Science China Materials 2022年第7期65卷 1920-1928页

作者： Lei Wang Panpan Zhang Kaikai Chen Junchao Dong Feng Luo Qinglin Huang Zhixia Sun xiaoqin zou Guangshan Zhu Key Laboratory of Polyoxometalate and Reticular Material Chemistry of Ministry of Education Faculty of ChemistryNortheast Normal UniversityChangchun 130024China Institute of Chemical and Industrial Bioengineering Jilin Engineering Normal UniversityChangchun 130052China State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjin 300387China Science and Technology on Reactor System Design Technology Laboratory Nuclear Power Institute of ChinaChengdu 610213China

Creation of freeways in a membrane accelerates water transport for efficient desalination;however,the synthesis of target membrane materials is very *** the present study,the molecular-design strategy is developed for the synthesis of porous aromatic framework(PAF)membranes with rigid and open networks to regulate water ***-based monomers in triangle shape are designed for the construction of PAF-98 and its sister frameworks,and these PAF membranes are formed through trifluoromethanesulfonic acid *** rigidity and geometry of the monomers endow PAFs with unique structures of connected pores with edging size(4.5–6.7Å)between water(2.8Å)and hydrated sodium molecules(7.2Å),enabling effective differentiation of water and *** fabricated membranes with high flexibility and continuity are ideal for water desalination,and reverse osmosis experiments demonstrate that the three PAF membranes are selective for permeation of water molecules over hydrated sodium *** water flux of 547.1 L m^(-2) h^(-1) and high rejection degree of 90%are obtained on a representative membrane of PAF-98-E;and the desalination performance is superior to currently available membrane ***,PAF-98-E membrane is capable of rejecting various cations with high efficiency in real seawater,holding great promise in practical water desalination application.

关键词： porous aromatic framework water sieving reverse osmosis molecular design membrane desalination