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Quantum simulation of molecular interaction and dynamics at surfaces

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Frontiers of physics 2011年第3期6卷 294-308页

作者： Zi-jing DING Yang jiao Sheng meng Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of Sciences Beijing 100190 China

The interaction between molecules and solid surfaces plays important roles in various applications, including catalysis, sensors, nanoelectronies, and solar cells. Surprisingly, a full understanding of molecule-surface interaction at the quantum mechanical level has not been achieved even for very simple molecules, such as water. In this mini-review, we report recent progresses and current status of studies on interaction between representative molecules and surfaces. Taking water/metal, DNA bases/carbon nanotube, and organic dye molecule/oxide as examples, we focus on the understanding on the microstructure, electronic property, and electron-ion dynamics involved in these systems obtained from first-principles quantum mechanical calculations. We find that a quantum mechanical description of molecule surface interaction is essential for understanding interface phenomenon at the microscopic level, such as wetting. New theoretical developments, including van der Waals density functional and quantum nuclei treatment, improve further our understanding of surface interactions.

关键词： adsorption quantum simulation density functional theory electronic structure electrondynamics

Enhanced metastasis in RNF13 knockout mice s mediated by a reduction in GM-CSF levels

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Protein & Cell 2015年第10期6卷 746-756页

作者： He Cheng Aodi Wang jiao meng Yong Zhang Dahai Zhu The National Laboratory of Medical Molecular Biology Institute of Basic Medical Sciences Chinese Academy of MedicalSciences and School of Basic Medicine Peking Union Medical College Beijing 100005 China

RING finger protein 13 （RNF13） is a novel E3 ubiquitin ligase whose expression is associated with cancer development. However, its specific role in cancer progression and metastasis remains unclear. Here, a B16F10/LLC experimental pulmonary metastatic model was developed to examine the formation of metastatic foci in the lung. A greater number of tumor colonies were observed in the lungs of RNF13-knockout （KO） mice than in their wild-type （WT） littermates, whereas no significant differences in tumor size were observed between the two groups. In short-term experiments, the number of fluorescently-labeled B16F10 cells increased remarkably in RNF13-KO lungs at early time points, whereas clearance of tumor cells from the blood was not affected. These results indicated that RNF13 may inhibit the colonization of B16F10 cells in the lung. Assessment of the concentration of various cytokines in tumor bearing lungs and blood did not detect significant dif- ferences between the blood of RNF13-KO and WT mice; however the levels of GM-CSF were significantly reduced in RNF13-KO tumor bearing lungs, which may have guided more B16F10 cells to migrate to the lungs. This was confirmed by lower GM-CSF concentrations in conditioned media from the culture of RNF13-KO lung slices. Collectively, our results suggest that host RNF13 affects the concentration of GM-CSF in tumor-bearing lungs, leading to a reduction in the colonization of metastatic tumor cells in the lung.

关键词： RNF13 metastasis GM-CSF lung cancer

Evolutionary history of a desert perennial Arnebia szechenyi(Boraginaceae):Intraspecific divergence,regional expansion and asymmetric gene flow

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Plant Diversity 2021年第6期43卷 462-471页

作者： meng-jiao Fu Hai-Yang Wu Dong-Rui Jia Bin Tian Key Laboratory for Forest Resources Conservation and Utilization in the Southwest Mountains of China Ministry of EducationSouthwest Forestry UniversityKunming 650224China School of Ecology and Environmental Science&Yunnan Key Laboratory for Plateau Mountain Ecology and Restoration of Degraded Environments Yunnan UniversityKunming 650091China CAS Key Laboratory for Plant Diversity and Biogeography Kunming Institute of BotanyChinese Academy of SciencesKunming 650204China

The complex interactions of historical,geological and climatic events on plant evolution have been an important research focus for many ***,the role of desert formation and expansion in shaping the genetic structures and demographic histories of plants occurring in arid areas has not been well *** the present study,we investigated the phylogeography of Arnebia szechenyi,a desert herb showing a near-circular distribution surrounding the Tengger Desert in Northwest *** measured genetic diversity of populations using three maternally inherited chloroplast DNA(cpDNA)fragments and seven bi-paternally inherited nuclear DNA(nDNA)loci that were sequenced from individuals collected from 16 natural populations across its range and modelled current and historical potential habitats of the *** data indicated a considerably high level of genetic variation within *** and noteworthy asymmetry in historical migration from the east to the ***,two nuclear genetic groups of populations were revealed,corresponding to the two geographic regions separated by the Tengger ***,analysis of cpDNA data did not show significant geographic *** most plausible explanation for the discrepancy between our findings based on cpDNA and nDNA data is that *** populations experienced long periods of geographic isolation followed by range expansion,which would have promoted generalized recombination of the nuclear *** findings further highlight the important role that the Tengger Desert,together with the Helan Mountains,has played in the evolution of desert plants and the preservation of biodiversity in arid Northwest China.

关键词： Asymmetric gene flow Cytonuclear discordance Desert growth Intraspecific divergence

Hydrogels of Chemically Cross-linked and Organ-metallic Complexed Interpenetrating PEG Networks

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Chinese Journal of Polymer Science 2016年第5期34卷 637-648页

作者： meng-jiao Dong Shun-li Liu Lin-hua Tan 岑莲付国东 School of Chemistry and Chemical Engineering Southeast UniversityJiangning DistrictNanjing 211189China Shanghai Key Laboratory of Multiphase Materials Chemical Engineering Department of Product EngineeringSchool of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China National Tissue Engineering Center of China Shanghai 200241China

The aim of the present work was to prepare a well-defined hydrogel of chemically cross-linked and organ-metallic complexed interpenetrating PEG networks. The hydrogel was synthesized via the reaction of copper（I）- catalyzed 1,3-dipolar azide-alkyne cycloaddition（CuA AC） with poly（ethylene glycol）-dopamine（PEG-DA）（“Click Chemistry”） followed by complexation with Fe-（3＋） ions to crosslink the polymeric network. The chemical composition and morphology of the resulting hydrogels were characterized by Fourier transform infrared spectroscopy（FTIR）, -1H-NMR and scanning electron microscopy（SEM）. Swelling ratio, mechanical strength, conductivity, and degradation behaviors of the hydrogels were also studied. The effect of the polymer chain length on properties of hydrogels was explored. The compressive strength of hydrogels could reach as high as 13.1 MPa with a conductivity of 2.2 × 10^-5 S·cm^-1. The hydrogels also exhibited excellent thermal stability even at a temperature of 300 °C, whereas degradation of the hydrogel after 7 weeks was observed under a physiological condition. In addition, the hydrogel exhibited a good biocompatibility based on its in vivo performance through an in vivo subcutaneous implantation model. No inflammation and no obvious abnormality of the surrounding tissue were observed when the hydrogel was subcutaneously implanted for 2 weeks. This work is a step towards creating a new pathway to synthesize hydrogels of interpenetrating networks which could be of important applications in the future research.

关键词： hydrogel metallic implanted subcutaneous implantation compressive azide chemically polymeric glycol

Antibacterial Activity of Novel 18β-Glycyrrhetinic Hydrazide or Amide Derivatives

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Chemical Research in Chinese Universities 2021年第3期37卷 662-667页

作者： ZHANG Ling FU Yihong DING Yue meng jiao WANG Zhenchao WANG Peiyi State Key Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering Key Laboratory of Green Pesticide and Agricultural BioengineeringMinistry of EducationCenter for R&n of Fine ChemicalsGuizhou UniversityGuiyang550025P.R.China College of Pharmacy Drug Synthetic Engineering Laboratory of Guizhou ProvinceGuizhou UniversityGuiyang550025P.R.China

Through a facile structural modification on the natural bioactive ingredient 18β-glycyrrhetinic acid(GA),a series of novel GA hydrazide or amide derivatives was obtained,and their final molecular frameworks were characterized by NMR and HRMS *** bioassays revealed that some of the GA hydrazide or amide derivatives were able to suppress the growth of three tested plant ***,compound 3c exhibited excellent in vitro activity against Xanthomonas oryzae ***(Xoo),Pseudomonas syringae ***(Psa),and Xanthomonas axonopodis ***(Xac),providing the EC_(50) values of 5.89,16.1,and 3.64µg/mL,*** data were better than those of the positive controls thiodiazole copper(92.7,77.8,and 89.9µg/mL,respectively)and bismerthiazol(31.1,125.6,and 77.4µg/mL,respectively).In addition,in vivo experiments suggested that,compared with thiodiazole copper(41.93%and 39.73%,respectively),compound 3c exerted prominently curative and protective activities against rice bacterial leaf blight at 200µg/mL with the control effects of 52.36%and 51.40%,*** these obtained results,GA hydrazide or amide derivatives could serve as the feasible leads for exploring highly bioactive substrates.

关键词： 18β-Glycyrrhetinic Hydrazide or amide derivative Synthesis Antibacterial activity

Quantification of pesticide residues on plastic mulching films in typical farmlands of the North China

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Frontiers of Environmental Science & Engineering 2020年第1期14卷 55-64页

作者： Baoyuan Guo jiao meng Xinyu Wang Chengnan Yin Weiyu Hao Baiwen Ma Zhang Tao Research Center for Eco-Environmental Sciences Chinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China Beijing Union University Beijing 100101China Academy of National Food and Strategic Reserves Administration Beijing 100037China

Plastic debris as new pollutants attracts much attention in the recent *** plastic mulching films is one of the most important plastic debirs source in the *** aim of this work was to investigate the current status of pesticide residues on the plastic mulching *** on the QuEChERS method,multi-residue methods for detection of pesticide residues with gas chromatography tandem mass spectrum(GC-MS)and high performance liquid chromatography tandem mass spectrum(HPLC-MS)were developed for the analysis of the pesticides residues in plastic film and soil samples from Tianjin,Hebei and *** total concentrations of pesticide residues were in the range of 86.4-22213.2 ng/g in plastic film debris,which was about 20 times higher than that in soil(9.3—535.3 ng/g).Residual level of pesticides varied greatly in different *** historical usage and recent application of pesticides were the main sources for pesticide residues on plastic films and *** short,plastic mulching films could act as a sink for pesticides in farmland and the ubiquitous pesticide residues on plastic films should draw more attention.

关键词： Pesticides Plastic mulching film Soil QuEChERS Farmland

Clean utilization of palm kernel shell:sustainable and naturally heteroatom-doped porous activated carbon for lithium-sulfur batteries

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Rare Metals 2020年第9期39卷 1099-1106页

作者： Xu-Ran Han Xiao-Tian Guo meng-jiao Xu Huan Pang Yan-Wen Ma Key Laboratory for Organic Electronics and Information Displays&Jiangsu Key Laboratory for Biosensors Nanjing University of Posts&TelecommunicationsNanjing 210023China School of Chemistry and Chemical Engineering Guangling CollegeYangzhou UniversityYangzhou 225009China

Lithium-sulfur batteries(LSBs)have received much concern as emerging high-power energy storage ***,the low conductivity of sulfur and poly sulfide shuttle results in low rate capability and rapid capacity decay,which seriously limit its commercial ***,facile,sustainable and cost-effective strategy for preparing heteroatom-doped porous activated carbon(PAC)derived from biomass palm kernel shell(PKS)was developed for high-performance LSB *** presence of N,P and S heteroatoms with modification of the surface polarity brings about large amounts of active sites and improved adsorption property compared to those of common carbon *** PAC sample possesses desirable specific surface area(SSA)(2760 m2·g-1)as well as pore volume(1.6 cm3·g-1).Besides,the good electrical conductivity of PAC endows the material with excellent rate *** PAC-S electrode with a 60%of sulfur loading has a desirable first discharge capacity(1045 mAh·g1,200 mA·g-1)with superb discharge capacity(869.8 mAh·g-1,100 th cycle)and cyclability(312.6 mAh·g-1,800 mA·g-1,1000 th cycle),which can be mainly ascribed to its unique porous properties and the good conductivity of PAC.

关键词： Palm kernel shell Heteroatom doping Porous activated carbon Lithium-sulfur battery

Accelerated regeneration of the skeletal muscle in RNF13-knockout mice is mediated by macrophage-secreted IL-4/IL-6

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Protein & Cell 2014年第3期5卷 235-247页

作者： jiao meng Xiaoting Zou Rimao Wu Ran Zhong Dahai Zhu Yong Zhang The National Laboratory of Medical Molecular Biology Institute of Basic Medical Sciences Chinese Academy of MedicalSciences and School of Basic Medicine Peking Union Medical College Beijing 100005 China

RING finger protein 13 （RNF13） is a newly identified E3 ligase reported to be functionally significant in the reg- ulation of cancer development, muscle cell growth, and neuronal development. In this study, the function of RNF13 in cardiotoxin-induced skeletal muscle regener- ation was investigated using RNF13-knockout mice. RNF13-/- mice exhibited enhanced muscle regeneration --characterized by accelerated satellite cell proliferation --compared with wild-type mice. The expression of RNF13 was remarkably induced in macrophages rather than in the satellite cells of wild-type mice at the very early stage of muscle damage. This result indicated that inflammatory cells are important in RNF13-mediated satellite cell functions. The cytokine levels in skeletal muscles were further analyzed and showed that RNF13＂i＂ mice produced greater amounts of various cytokines than wild-type mice. Among these, IL-4 and IL-6 levels significantly increased in RNF13-/＂ mice. The accelerated muscle regeneration phenotype was abrogated by inhibiting IL-4/IL-6 action in RNF13＂/- mice with blocking antibodies. These results indicate that RNF13 deficiency promotes skeletal muscle regeneration via the effects on satellite cell niche mediated by IL-4 and IL-6.

关键词： RNF13 muscle regeneration satellite celniche. IL-4/IL-6

Recombinant Helicoverpa armigera nucleopolyhedrovirus with arthropod-specific neurotoxin gene RjAa 17f from Rhopalurus junceus enhances the virulence against the host larvae

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Insect Science 2017年第3期24卷 397-408页

作者： Huan Yu Bin Zhou jiao meng Jian Xu Tong-Xian Liu Dun Wang State Key Laboratory of Crop Stress Biology for Arid Areas Northwest A&F UniversityYangling Shaanxi China Key Laboratory of Applied Entomology Northwest A&F UniversityYangling Shaanxi China

A recombinant Helicoverpa armigera nucleopolyhedrovirus （HearNPV） ex- pressing the insect-selective neurotoxin （RjAalTjO from Cuban scorpion Rhopalurus junceus was constructed by replacing the UDP-glucosyltransferase gene （egt） using ）^- red homologous recombination system. Another egt deleted control HearNPV was con- structed in a similar way by inserting egfp gene into the egt locus. One-step viral growth curve and viral DNA replication curve analysis confirmed that the recombination did not affect the viral growth and DNA replication in host cells. There is no discernable differ- ence in occlusion-body morphogenesis between RjAalTf-HearNPV,, Egfp-HearNPV and HZ8-HearNPV, which was confirmed by transmission electron microscopy analysis. How- ever, the insecticidal activity of RjAal 7f-HearNPV is enhanced against the third instar H. armigera larvae according to the bioassay on virulence comparison. There is a dramatic reduction （56.9%） in median lethal dose （LD50） and also a reduction （13.4%） in median sur- vival time （ST50） for the recombinant RjAalTf-HearNPV compared to the HZ8-HearNPV, but only a 27.5% reduction in LD50 and 10.1% reduction in ST50 value when Egfp- HearNPV is compared with HZ8-HearNPV. The daily diet consumption analysis showed that the RjAal 7f-HearNPV was able to inhibit the infected larvae feeding compared with the egt minus HearNPV. These results demonstrated that this novel recombinant RjAa17f- HearNPV could improve the insecticidal effect against its host insects and RjAa17fcould be a considerable candidate for other recombinant baculovirus constructions.

关键词： HearNPV recombinant baculovirus RjAal 7f, virulence improvement