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EFFECT OF intramolecular interaction ON MOLECULE CONFORMATION STABILITY AND CRYSTAL PACKING OF POLYNITROCOMPOUNDS

含能材料 1993年第3期 5-18页

作者： Atovmyan L O Golovina N I Institute of Chemical Physics,Russian Academy of Sciences

In study of polynitrocompounds it is found that a dense crystal mustnot necessarily be constructed from dense molecules,and the main factors affecting thecrystal structure are the electronic structure of their *** correlation betweenthe value of non-bonded intramolecular contact and the magnitude of the respective inter-molecular contact seems to be unusual for this kind of ***-N-oxide and 1, 1, 4, 4,-tetranitrobutanediol-2,3 derivatives weretaken as examples in this *** obtained results concluded that the intramolecularinteraction can stabilize the crystal conformation,while the increase in the intermolecularcontact decreases the crystal density.

关键词： intramolecular interaction polynitrocompounds crystal packing

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Energy decomposition analysis for intramolecular non-covalent interaction in solvated environment

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Science China Chemistry 2016年第8期59卷 1025-1032页

作者： Peifeng Su Hongjiang Chen Wei Wu Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China Collaborative Innovation Center of Chemistry for Energy materials State Key Laboratory of Physical Chemistry of Solid surfacesCollege of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China

In this work, the intra-EDA method, which is a recently developed energy decomposition analysis scheme for intramolecular non-covalent interaction is extended from gas phase to solvated environment. It is the first analysis scheme that performs analysis for intramolecular interaction in solution. By fragmentation scheme, a molecule is divided into intramolecular interacting fragments and environmental fragments via single bond homolysis breaking. The solvent effect is taken into account by implicit solvation model. intramolecular interaction free energy is estimated as the separated treatment of inter-fragment interactions in dielectric environment. The analysis results highlight the importance of solvent effects to intramolecular non-covalent interaction.

关键词： intramolecular interaction solvent effects energy decomposition analysis

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Orthologous genesPm12andPm21from twowild relatives of wheat show evolutionary conservation but divergent powdery mildew resistance

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Plant Communications 2023年第2期4卷 236-248页

作者： Shanying Zhu Cheng Liu Shuangjun Gong Zhaozhao Chen Rong Chen Tianlei Liu Renkang Liu Haonan Du Rui Guo Genying Li Miaomiao Li Renchun Fan Zhiyong Liu Qian-Hua Shen Anli Gao Pengtao Ma Huagang He School of Environment and Safety Engineering Jiangsu UniversityZhenjiang 212013China School of Life Sciences Jiangsu UniversityZhenjiang 212013China Crop Research Institution Shandong Academy of Agricultural SciencesJinan 250100China Institute of Plant Protection and Soil Science Hubei Academy of Agricultural SciencesWuhan 430064China School of Life Sciences Henan UniversityKaifeng 475004China State Key Laboratory of Plant Cell and Chromosome Engineering Institute of Genetics and Developmental BiologyThe Innovative Academy of Seed DesignChinese Academy of SciencesBeijing 100101China College of Life Sciences Yantai UniversityYantai 264005China

Wheat powdery mildew,caused by Blumeria graminis ***(Bgt),is a devastating disease that threatens wheat production ***12,which originated from Aegilops speltoides,a wild relative of wheat,confers strong resistance to powdery mildew and therefore has potential use in wheat *** susceptible mutants induced by gamma irradiation,we physically mapped and isolated Pm12 and showed it to be orthologous to Pm21 from Dasypyrum villosum,also a wild relative of *** resistance function of Pm12 was validated via ethyl methanesulfonatemutagenesis,virus-induced gene silencing,and stable genetic *** analysis indicates that the Pm12/Pm21 loci in wheat species are relatively conserved but ***,we demonstrated that the two orthologous genes,Pm12 and Pm21,possess differential resistance against the same set of Bgt *** of the coiledcoil domains of both PM12 and PM21 induces cell death in Nicotiana benthamiana ***,their full-length forms display different cell death-inducing activities caused by their distinct intramolecular *** of Pm12 will facilitate its application in wheat breeding *** study also gives new insight into two orthologous resistance genes,Pm12 and Pm21,which show different race specificities and intramolecular interaction patterns.

关键词： Pm12 Pm21 powdery mildew resistance evolutionary conservation race specificity intramolecular interaction

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Electrochemical and spectroscopic study on the intramolecular interactions of tri-star conjugated TTF derivative

Electrochemical and spectroscopic study on the intramolecula...

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中国化学会第26届学术年会有机固体材料分会场

作者： Eric Levillain Silvio Decurtinsc Chimie Inge′nierie Mole′culaire et Mate′riaux d’Angers (CIMMA)UMR 6200 du CNRS - 2 bd Lavoisier 49045 ANGERS Cedex France Departement für Chemie und Biochemie Universitt BernSwitzerland

＜正＞In recent years, TTF derivatives which formed as dimers and higher oligomers linked by σ-bonds, conjugated π-systems, or alkyl chains are attracting a lot of interests due to these systems may have intramolecu... 详细信息

关键词： tetrathiafulvalene redox intramolecular interaction

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NBS-LRR Proteins and Their Partners:Molecular Switches of Plant Defense

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Journal of Northeast Agricultural University(English Edition) 2008年第4期15卷 49-57页

作者： LIU Chunyan QIU Hongmei WANG Jialin WANG Jing CHEN Qingshan HU Guohua Crop Research and Breeding Center of Land-Reclamation Harbin 150090 China Soybean Research Institute Northeast Agricultural University Harbin 150030 China

Specificity of the plant innate immune system is often conferred by resistance（R）*** plant disease resistance （R）proteins contain a series of leucine-rich repeats（LRRs）,a nucleotide-binding site（NBS）,and a putative amino-terminal signaling *** are termed NBS-LRR *** LRRs are mainly involved in recognition,and the amino-terminal domain determines signaling specificity,whereas the NBS domain presumably functions as a molecular *** the past years,the most important discoveries are the role of partners in NBS-LRR gene mediated defenses,mounting support for the so-called＂guard hypothesis＂of R gene function,and providing evidence for intramolecular interactions and intermolecular interactions within NBS- LRR proteins as a mode of signaling *** outcome of these interactions determines whether a plant activates its defense responses.

关键词： plant defense NBS-LRR protein intramolecular interaction intermolecular interactions

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Revelation of intermolecular interactions of tryptamine-water dimer from neutral to cation

Revelation of intermolecular interactions of tryptamine-wate...

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第十三届全国量子化学会议

作者： Zongyuan Liu Wei Wu Peifeng Su The State Key Laboratory of Physical Chemistry of Solid Surfaces Fujian Provincial Key Laboratory of Theoretical and Computatio nal Chemistryand College of Chemistry and Chemical EngineeringXiamen University

In this poster, we explore the physical origin of the triple H-bonds in tryptamine HO dimer using a series of qualitative and quantitive analysis schemes. The results of generalized Kohn-Sham energy decomposition analysis(GKS-EDA) show that upon ionization, three intermolecular H-bonds in the tryptamine-water conformer(A-HO) are retained. Furthermore, the variation of each H-bond arising from ionization is revealed. By intra-EDA, which is an extension of GKS-EDA for intramolecular interaction, the relative stability of the single H-bond conformer(H+-HO) compared to the triple H-bond conformer(A+-HO)is discussed.

关键词： hydrogen bond energy decomposition analysis intramolecular interaction

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