3-dimension HPNX offiattice model is developed from the 2-dimension HP offiattice model. In the HP model, 20 types of amino acid monomers are divided into two classes, H （non-polar monomer） and P （polar monomer）. ...3-dimension HPNX offiattice model is developed from the 2-dimension HP offiattice model. In the HP model, 20 types of amino acid monomers are divided into two classes, H （non-polar monomer） and P （polar monomer）. In the HPNX model, polar monomers are split into positively charged （P）, negatively charged （N） and neutral （X） monomers. A new evolutionary algorithm is applied to study long chains of the HPNX offiattice protein model. This method successfully predict the structures of several proteins in the 3-dimension space that are similar to the structures gotten by X-Ray Crystallography and NMR and published in the PDB（Protein Data Bank）.展开更多
The complex with the formula [CeFe(CN)(6)(H2O)(3)]. 2H(2)O was synthesized and structurally characterized. It crystallizes in hexagonal, space group P3, a = 0.75320(10) nm, b = 0.75320(10) nm, c = 1.4374(3) nm, gamma ...The complex with the formula [CeFe(CN)(6)(H2O)(3)]. 2H(2)O was synthesized and structurally characterized. It crystallizes in hexagonal, space group P3, a = 0.75320(10) nm, b = 0.75320(10) nm, c = 1.4374(3) nm, gamma = 120 degrees, V = 0.7062(2) nm(3), Z = 3, Be = 3.048 Mg .m(-3), F(000) = 606, mu = 6.346 mm(-1), T = 293(2) K, R-1 = 0.0169, wR(2) = 0.0459. The structure is a three-dimensional network containing open channels formed by the nine-coordinated CeN6(H2O)(3) groups and octahedral FeC6 groups through the cyanide linkages. Magnetic susceptibility measurements in the temperature range of 5.1 similar to 300 It show an antiferromagnetic interaction between the Ce3+ and Fe3+ ions.展开更多
In this paper, I will describe a completely new 3D module which can be called from within the well known ANTHEPROT program devoted to protein sequences analysis. This module allows fully interactive handling of high-q...In this paper, I will describe a completely new 3D module which can be called from within the well known ANTHEPROT program devoted to protein sequences analysis. This module allows fully interactive handling of high-quality 3D structures with various modes of representation (CA sticks, wireframe, ball and sticks, spacefill mod-els as well as surface, ribbons, Ramachandran plots). Alternatively, ANTHEPROT 3D can be used as an external program fully independant from the global package. It is available from the download page of the web site (http://antheprot-pbil.ibcp.fr/). More than 2800 downloads last year were recorded since the program was delivered.展开更多
The recent advances of 3D seismic technique applied in geological study of sedimentary basin analysis were reviewed.The achievements in the study of the sedimentology,structural analysis, fluid-rock interaction and ig...The recent advances of 3D seismic technique applied in geological study of sedimentary basin analysis were reviewed.The achievements in the study of the sedimentology,structural analysis, fluid-rock interaction and igneous geology were summarized.Because 3D seismic resolution and interpretation technology are enhanced surprisingly。展开更多
In simulations of geotechnical engineering, interface elements are versatile tools and are widely used in the modeling of the relative displacements between soils and structures. To consider the case of a local failur...In simulations of geotechnical engineering, interface elements are versatile tools and are widely used in the modeling of the relative displacements between soils and structures. To consider the case of a local failure adjacent to a soil-structure interaction region, a partial mesh refinement should be performed. In this study, a three-dimensional(3 D) interface element with an arbitrary number of nodes is developed as a new technique to reduce the complexity and difficulty of managing the various scales between soil and structure. An asymmetric number of nodes is permissible on the two sliding surfaces. In this manner, soil and structure can be discretized independently, and the various-scale model is established conveniently and rapidly. The accuracy of the proposed method is demonstrated through numerical examples. The various-scale approach is employed in an elasto-plastic seismic damage analysis of a buried concrete drainage culvert of a nuclear power plant. The results indicate that by applying the proposed method, the number of elements decreased by 72.5%, and the computational efficiency improved by 59% with little influence on accuracy. The proposed method is powerful for local damage evolution analyses of both soil and structure and possesses great practical significance and the potential for further application, especially for nonlinear analysis of large-scale geotechnical engineering.展开更多
This paper describes a case study of 3D protein structure prediction of six sequences from protein data bank （PDB） by genetic algorithm and tabu search （GATS）, where off-lattice AB model is considered as a simplif...This paper describes a case study of 3D protein structure prediction of six sequences from protein data bank （PDB） by genetic algorithm and tabu search （GATS）, where off-lattice AB model is considered as a simplified model of protein structure. The lowest-energy values required for forming the native conformation of proteins are searched by GATS, and then the coarse structures （i.e., simplified structure） of the proteins are obtained according to the multiple angle parameters corresponding to the lowest energies. All the coarse structures form single hydrophobic cores surrounded by hydrophilic residues, which stay on the right side of the actual characteristic of protein structure. It demonstrates that this approach can predict the 3D protein structure effectively.展开更多
A new three-dimensional nickel（Ⅱ） hydrogen-bonded molecular self assembly containing [（Ni（nicotinamide）2（thiocyanate）2（H2O）2] complex has been synthesized and characterized by single-crystal X-ray diffractio...A new three-dimensional nickel（Ⅱ） hydrogen-bonded molecular self assembly containing [（Ni（nicotinamide）2（thiocyanate）2（H2O）2] complex has been synthesized and characterized by single-crystal X-ray diffraction,FTIR spectroscopy,thermal analysis and magnetic measurements.Structural analysis reveals that the complex crystallizes in triclinic space group P1（crystal data a = 7.5574,b = 8.2683,c = 9.0056 A,α = 73.010,β = 69.698,γ = 66.51） and exhibits a distorted octahedral coordination sphere.Most interesting point in its structure is the involvement of sulphur atom of thiocyanate moiety in the trifurcated hydrogen bonding to build up the hydrogen-bonded self assembly.The magnetic behavior as determined by squid magnetometer（2~300 K temp.range） reveals dominating antiferromagnetic interaction followed by spin canting behavior below 20 K.展开更多
Sum frequency generation vibrational spectroscopy(SFG-VS)has been demonstrated to be a powerful technique to study the interfacial structures and interactions of biomolecules at the molecular level.Yet most previous s...Sum frequency generation vibrational spectroscopy(SFG-VS)has been demonstrated to be a powerful technique to study the interfacial structures and interactions of biomolecules at the molecular level.Yet most previous studies mainly collected the SFG spectra in the frequency range of 1500–4000 cm-1,which is not always sufficient to describe the detailed interactions at surface and interface.Thorough knowledge of the complex biophysicochemical interactions between biomolecules and surface requires new ideas and advanced experimental methods for collecting SFG vibrational spectra.We introduced some advanced methods recently exploited by our group and others,including(1)detection of vibration modes in the fingerprint region;(2)combination of chiral and achiral polarization measurements;(3)SFG coupled with surface plasmon polaritons(SPPs);(4)imaging and microscopy approaches;and(5)ultrafast time-resolved SFG measurements.The technique that we integrated with these advanced methods may help to give a detailed and high-spatial-resolution 3D picture of interfacial biomolecules.展开更多
基金Supported by the National Natural Science Foundation of China (1027109)
文摘3-dimension HPNX offiattice model is developed from the 2-dimension HP offiattice model. In the HP model, 20 types of amino acid monomers are divided into two classes, H （non-polar monomer） and P （polar monomer）. In the HPNX model, polar monomers are split into positively charged （P）, negatively charged （N） and neutral （X） monomers. A new evolutionary algorithm is applied to study long chains of the HPNX offiattice protein model. This method successfully predict the structures of several proteins in the 3-dimension space that are similar to the structures gotten by X-Ray Crystallography and NMR and published in the PDB（Protein Data Bank）.
文摘The complex with the formula [CeFe(CN)(6)(H2O)(3)]. 2H(2)O was synthesized and structurally characterized. It crystallizes in hexagonal, space group P3, a = 0.75320(10) nm, b = 0.75320(10) nm, c = 1.4374(3) nm, gamma = 120 degrees, V = 0.7062(2) nm(3), Z = 3, Be = 3.048 Mg .m(-3), F(000) = 606, mu = 6.346 mm(-1), T = 293(2) K, R-1 = 0.0169, wR(2) = 0.0459. The structure is a three-dimensional network containing open channels formed by the nine-coordinated CeN6(H2O)(3) groups and octahedral FeC6 groups through the cyanide linkages. Magnetic susceptibility measurements in the temperature range of 5.1 similar to 300 It show an antiferromagnetic interaction between the Ce3+ and Fe3+ ions.
文摘In this paper, I will describe a completely new 3D module which can be called from within the well known ANTHEPROT program devoted to protein sequences analysis. This module allows fully interactive handling of high-quality 3D structures with various modes of representation (CA sticks, wireframe, ball and sticks, spacefill mod-els as well as surface, ribbons, Ramachandran plots). Alternatively, ANTHEPROT 3D can be used as an external program fully independant from the global package. It is available from the download page of the web site (http://antheprot-pbil.ibcp.fr/). More than 2800 downloads last year were recorded since the program was delivered.
文摘The recent advances of 3D seismic technique applied in geological study of sedimentary basin analysis were reviewed.The achievements in the study of the sedimentology,structural analysis, fluid-rock interaction and igneous geology were summarized.Because 3D seismic resolution and interpretation technology are enhanced surprisingly。
基金supported by the National Key R&D Program of China(Grant No.2017YFC0404900)the National Natural Science Foundation of China(Grant Nos.51779034,51678113)the Fundamental Research Funds for the Central Universities(Grant No.DUT17ZD219)
文摘In simulations of geotechnical engineering, interface elements are versatile tools and are widely used in the modeling of the relative displacements between soils and structures. To consider the case of a local failure adjacent to a soil-structure interaction region, a partial mesh refinement should be performed. In this study, a three-dimensional(3 D) interface element with an arbitrary number of nodes is developed as a new technique to reduce the complexity and difficulty of managing the various scales between soil and structure. An asymmetric number of nodes is permissible on the two sliding surfaces. In this manner, soil and structure can be discretized independently, and the various-scale model is established conveniently and rapidly. The accuracy of the proposed method is demonstrated through numerical examples. The various-scale approach is employed in an elasto-plastic seismic damage analysis of a buried concrete drainage culvert of a nuclear power plant. The results indicate that by applying the proposed method, the number of elements decreased by 72.5%, and the computational efficiency improved by 59% with little influence on accuracy. The proposed method is powerful for local damage evolution analyses of both soil and structure and possesses great practical significance and the potential for further application, especially for nonlinear analysis of large-scale geotechnical engineering.
基金Supported by the National Natural Science Foundation of China (60975031)the Scientific Research Foundation for the Returned Overseas Chinese Scholars of Ministry of Education of China, the Open Foundation of State Key Laboratory of Bioelectronics of Southeast University, China, and the Natural Science Foundation of Hubei Province, China (2008CDB344 and 2009CDA034)
文摘This paper describes a case study of 3D protein structure prediction of six sequences from protein data bank （PDB） by genetic algorithm and tabu search （GATS）, where off-lattice AB model is considered as a simplified model of protein structure. The lowest-energy values required for forming the native conformation of proteins are searched by GATS, and then the coarse structures （i.e., simplified structure） of the proteins are obtained according to the multiple angle parameters corresponding to the lowest energies. All the coarse structures form single hydrophobic cores surrounded by hydrophilic residues, which stay on the right side of the actual characteristic of protein structure. It demonstrates that this approach can predict the 3D protein structure effectively.
文摘A new three-dimensional nickel（Ⅱ） hydrogen-bonded molecular self assembly containing [（Ni（nicotinamide）2（thiocyanate）2（H2O）2] complex has been synthesized and characterized by single-crystal X-ray diffraction,FTIR spectroscopy,thermal analysis and magnetic measurements.Structural analysis reveals that the complex crystallizes in triclinic space group P1（crystal data a = 7.5574,b = 8.2683,c = 9.0056 A,α = 73.010,β = 69.698,γ = 66.51） and exhibits a distorted octahedral coordination sphere.Most interesting point in its structure is the involvement of sulphur atom of thiocyanate moiety in the trifurcated hydrogen bonding to build up the hydrogen-bonded self assembly.The magnetic behavior as determined by squid magnetometer（2~300 K temp.range） reveals dominating antiferromagnetic interaction followed by spin canting behavior below 20 K.
基金supported by the National Basic Research Program of China(2010CB923300)the National Natural Science Foundation of China(21273217,91127042,21161160557)the Scientific Research Foundation for the Returned Overseas Chinese Scholars,State Education Ministry
文摘Sum frequency generation vibrational spectroscopy(SFG-VS)has been demonstrated to be a powerful technique to study the interfacial structures and interactions of biomolecules at the molecular level.Yet most previous studies mainly collected the SFG spectra in the frequency range of 1500–4000 cm-1,which is not always sufficient to describe the detailed interactions at surface and interface.Thorough knowledge of the complex biophysicochemical interactions between biomolecules and surface requires new ideas and advanced experimental methods for collecting SFG vibrational spectra.We introduced some advanced methods recently exploited by our group and others,including(1)detection of vibration modes in the fingerprint region;(2)combination of chiral and achiral polarization measurements;(3)SFG coupled with surface plasmon polaritons(SPPs);(4)imaging and microscopy approaches;and(5)ultrafast time-resolved SFG measurements.The technique that we integrated with these advanced methods may help to give a detailed and high-spatial-resolution 3D picture of interfacial biomolecules.
