Specificity of the plant innate immune system is often conferred by resistance（R）proteins.Most plant disease resistance （R）proteins contain a series of leucine-rich repeats（LRRs）,a nucleotide-binding site（NBS）...Specificity of the plant innate immune system is often conferred by resistance（R）proteins.Most plant disease resistance （R）proteins contain a series of leucine-rich repeats（LRRs）,a nucleotide-binding site（NBS）,and a putative amino-terminal signaling domain.They are termed NBS-LRR proteins.The LRRs are mainly involved in recognition,and the amino-terminal domain determines signaling specificity,whereas the NBS domain presumably functions as a molecular switch.During 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 regulation.The outcome of these interactions determines whether a plant activates its defense responses.展开更多
Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidl...Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidly for predicting the structure and property of cocrystal remains a challenging problem.In this research,an efficient systematic search approach to predict CL-20/2,4-DNI cocrystal has been proposed that 2,4-DNI revolves around CL-20 with a stoichiometric ratio of 1:1 in accordance with the specified rules(hydrogen bond length:2.2-3.0 Å;search radius:6.5 Å;the number of hydrogen bond:1-3).Eight possible supramolecular synthons were obtained by combining quantum chemistry with molecular mechanics.Crystal structure prediction indicated that there are four structures in cocrystal,namely P21/c,P212121,Pbca and Pna21,and CL-20/2,4-DNI cocrystal is likely to be P21/c and the corresponding cell parameters are Z=4,a=8.28 Å,b=12.17 Å,c=20.42 Å,α=90°,β=96.94°,γ=90°,and ρ=1.9353 g/cm^(3).To further study the intermolecular interaction of CL-20/2,4-DNI cocrystal,a series of theoretical analyses were employed including intermolecular interaction energy,electrostatic potential(ESP),Density of State(DOS),Hirshfeld surface analysis.The C-H…O hydrogen bonds are demonstrated as the predominant driving forces in the cocrystal formation.The mechanical properties and detonation properties of CL-20/2,4-DNI cocrystal implies that the cocrystal shows better ductility and excellent detonation performances(9257 m/s,39.27 GPa)and can serve as a promising energetic material.Cocrystal structure predicted was compared with the experimental one to verify the accuracy of systematic search approach.There is a less than 8.8%error between experiment and predict results,indicating the systematic search approach has extremely high reliability and accuracy.The systematic search approach can be a new strategy to search supramolecular synthons and identify structures effectively and does have the potential to promote the development of energetic cocrystal by theoretical design.展开更多
基金Supported by National 973 Project of China(2004CB117203-5)National 948 Project of China(2006-G1(A))Heilongjiang Eleventh Five Year’s Science and Technology Key Project Program(GA06B101-2-6)
文摘Specificity of the plant innate immune system is often conferred by resistance（R）proteins.Most plant disease resistance （R）proteins contain a series of leucine-rich repeats（LRRs）,a nucleotide-binding site（NBS）,and a putative amino-terminal signaling domain.They are termed NBS-LRR proteins.The LRRs are mainly involved in recognition,and the amino-terminal domain determines signaling specificity,whereas the NBS domain presumably functions as a molecular switch.During 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 regulation.The outcome of these interactions determines whether a plant activates its defense responses.
基金the support of the National Natural Science Foundation of China(No.22005090)Beijing Institute of Technology Research Fund Program for Young Scholars+2 种基金the National Natural Science Foundation of China(No.11672040 and No.21801016)Open Research Fund Program of Science and Technology on Aerospace Chemical Power Laboratory(STACPL120201B02)the State Key Laboratory of Explosion Science and Technology(No.YB2016-17)。
文摘Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidly for predicting the structure and property of cocrystal remains a challenging problem.In this research,an efficient systematic search approach to predict CL-20/2,4-DNI cocrystal has been proposed that 2,4-DNI revolves around CL-20 with a stoichiometric ratio of 1:1 in accordance with the specified rules(hydrogen bond length:2.2-3.0 Å;search radius:6.5 Å;the number of hydrogen bond:1-3).Eight possible supramolecular synthons were obtained by combining quantum chemistry with molecular mechanics.Crystal structure prediction indicated that there are four structures in cocrystal,namely P21/c,P212121,Pbca and Pna21,and CL-20/2,4-DNI cocrystal is likely to be P21/c and the corresponding cell parameters are Z=4,a=8.28 Å,b=12.17 Å,c=20.42 Å,α=90°,β=96.94°,γ=90°,and ρ=1.9353 g/cm^(3).To further study the intermolecular interaction of CL-20/2,4-DNI cocrystal,a series of theoretical analyses were employed including intermolecular interaction energy,electrostatic potential(ESP),Density of State(DOS),Hirshfeld surface analysis.The C-H…O hydrogen bonds are demonstrated as the predominant driving forces in the cocrystal formation.The mechanical properties and detonation properties of CL-20/2,4-DNI cocrystal implies that the cocrystal shows better ductility and excellent detonation performances(9257 m/s,39.27 GPa)and can serve as a promising energetic material.Cocrystal structure predicted was compared with the experimental one to verify the accuracy of systematic search approach.There is a less than 8.8%error between experiment and predict results,indicating the systematic search approach has extremely high reliability and accuracy.The systematic search approach can be a new strategy to search supramolecular synthons and identify structures effectively and does have the potential to promote the development of energetic cocrystal by theoretical design.
