The antigenic determinants of trichosanthin were predicted by molecular modeling. First, the threedimensional structure model of the antigen-binding fragment of anti-trichosanthin immunoglobulin E was built on the bas...The antigenic determinants of trichosanthin were predicted by molecular modeling. First, the threedimensional structure model of the antigen-binding fragment of anti-trichosanthin immunoglobulin E was built on the basis of its amino-acid sequence and the known three-dimensional structure of an antibody with similar sequence. Secondly, the preferable antigen-antibody interactions were obtained based on the known three-dimensional structure of trichosanthin and of the hypervariable regions of anti-trichosanthin immunoglobulin E. Two regions in the molecular surface of trichosanthin were found to form extensive interactions with the hypervariable regions of the antibody and have been predicted to be the possible antigenic determinants: one is composed of two polypeptide segments, Ile201-Glu210 and Ile225-Asp229, which are close to each other in the three-dimensional structure; and the other is the segment Lys173-Thr178. The former region seems to be the more reasonable antigenic determinant than the latter one.展开更多
In this paper,an atom-continuum coupled model for thermo-mechanical behaviors in micro-nano scales is presented.A representative volume element consisting of atom clusters is used to represent the microstructure of ma...In this paper,an atom-continuum coupled model for thermo-mechanical behaviors in micro-nano scales is presented.A representative volume element consisting of atom clusters is used to represent the microstructure of materials.The atom motions in the RVE are divided into two phases,structural deformations and thermal vibrations.For the structural deformations,nonlinear and nonlocal deformation at atomic scales is considered.The atomistic-continuum equations are constructed based on momentum and energy conservation law.The non-locality and nonlinearity of atomistic interactions are built into the thermo-mechanical constitutive equations.The coupled atomistic-continuum thermal-mechanical simulation process is also suggested in this work.展开更多
We develop a model for the effect of thermal annealing on forming In--N dusters in GalnNP according to thermodynamics. The average energy variation for forming an In--N bond in the model is estimated according to the ...We develop a model for the effect of thermal annealing on forming In--N dusters in GalnNP according to thermodynamics. The average energy variation for forming an In--N bond in the model is estimated according to the theoretical calculation. Using the model, the added number of In--N bonds per mol of InGaNP, the added number of nearest-neighbor In atoms per N atom and the average number of nearest-neighbor In atoms per N atom after annealing are calculated. The different function of In--N clusters in InGaNP and InGaN is also discussed, which is due to the different environments around the In--N clusters.展开更多
文摘The antigenic determinants of trichosanthin were predicted by molecular modeling. First, the threedimensional structure model of the antigen-binding fragment of anti-trichosanthin immunoglobulin E was built on the basis of its amino-acid sequence and the known three-dimensional structure of an antibody with similar sequence. Secondly, the preferable antigen-antibody interactions were obtained based on the known three-dimensional structure of trichosanthin and of the hypervariable regions of anti-trichosanthin immunoglobulin E. Two regions in the molecular surface of trichosanthin were found to form extensive interactions with the hypervariable regions of the antibody and have been predicted to be the possible antigenic determinants: one is composed of two polypeptide segments, Ile201-Glu210 and Ile225-Asp229, which are close to each other in the three-dimensional structure; and the other is the segment Lys173-Thr178. The former region seems to be the more reasonable antigenic determinant than the latter one.
基金supported by the Special Funds for the National Basic Research Program of China (973 Project) (Grant No. 2010CB832702)the National Natural Science Foundation of China (Grant No. 90916027)also supported by NSAF (Grant No.10976004)
文摘In this paper,an atom-continuum coupled model for thermo-mechanical behaviors in micro-nano scales is presented.A representative volume element consisting of atom clusters is used to represent the microstructure of materials.The atom motions in the RVE are divided into two phases,structural deformations and thermal vibrations.For the structural deformations,nonlinear and nonlocal deformation at atomic scales is considered.The atomistic-continuum equations are constructed based on momentum and energy conservation law.The non-locality and nonlinearity of atomistic interactions are built into the thermo-mechanical constitutive equations.The coupled atomistic-continuum thermal-mechanical simulation process is also suggested in this work.
基金supported by the Special Funds for the Major State Basic Research Project (Grant No.2011CB301900)the National Natural Science Foundation of China (Grant Nos.60990311,60820106003,60906025,60936004 and 61177078)+1 种基金the Natural Science Foundation of Jiangsu Province (Grant Nos.BK2008019,BK2010385,BK2009255 and BK2010178)the Research Funds from NJU-Yangzhou Institute of Opto-electronics
文摘We develop a model for the effect of thermal annealing on forming In--N dusters in GalnNP according to thermodynamics. The average energy variation for forming an In--N bond in the model is estimated according to the theoretical calculation. Using the model, the added number of In--N bonds per mol of InGaNP, the added number of nearest-neighbor In atoms per N atom and the average number of nearest-neighbor In atoms per N atom after annealing are calculated. The different function of In--N clusters in InGaNP and InGaN is also discussed, which is due to the different environments around the In--N clusters.
