Because it is hard to search similar structure for low similarity unknown structure proteins directly from the Protein Data Bank （PDB） database, 3D-structure is modeled in this paper for secondary structure regular ...Because it is hard to search similar structure for low similarity unknown structure proteins directly from the Protein Data Bank （PDB） database, 3D-structure is modeled in this paper for secondary structure regular fragments （α-Helices, β-Strands） of such proteins by the protein secondary structure prediction software, the Basic Local Alignment Search Tool （BLAST） and the side chain construction software SCWRL3. First, the protein secondary structure prediction software is adopted to extract secondary structure fragments from the unknown structure proteins. Then, regular fragments are regulated by BLAST based on comparative modeling, providing main chain configurations. Finally, SCWRL3 is applied to assemble side chains for regular fragments, so that 3D-structure of regular fragments of low similarity unknown structure protein is obtained. Regular fragments of several neurotoxins are used for test. Simulation results show that the prediction errors are less than 0.06nm for regular fragments less than 10 amino acids, implying the simpleness and effectiveness of the proposed method.展开更多
This paper describes the calculation method for unsteady state conditions in the secondary air systems in gas turbines. The 1D-3D-Structure coupled method was applied. A 1D code was used to model the standard componen...This paper describes the calculation method for unsteady state conditions in the secondary air systems in gas turbines. The 1D-3D-Structure coupled method was applied. A 1D code was used to model the standard components that have typical geometric characteristics. Their flow and heat transfer were described by empirical correlations based on experimental data or CFD calculations. A 3D code was used to model the non-standard components that cannot be described by typical geometric languages, while a finite element analysis was carried out to compute the structural deformation and heat conduction at certain important positions. These codes were coupled through their interfaces. Thus, the changes in heat transfer and structure and their interactions caused by exterior disturbances can be reflected. The results of the coupling method in an unsteady state showed an apparent deviation from the existing data, while the results in the steady state were highly consistent with the existing data. The difference in the results in the unsteady state was caused primarily by structural deformation that cannot be predicted by the 1D method. Thus, in order to obtain the unsteady state performance of a secondary air system more accurately and efficiently, the 1D-3D-Structure coupled method should be used.展开更多
基金Sponsored by the National Natural Science Foundation of China （60374069） and the Excellent Young Scholars Research Fund of Beijing Institute of Technology （000Y01-3）.
文摘Because it is hard to search similar structure for low similarity unknown structure proteins directly from the Protein Data Bank （PDB） database, 3D-structure is modeled in this paper for secondary structure regular fragments （α-Helices, β-Strands） of such proteins by the protein secondary structure prediction software, the Basic Local Alignment Search Tool （BLAST） and the side chain construction software SCWRL3. First, the protein secondary structure prediction software is adopted to extract secondary structure fragments from the unknown structure proteins. Then, regular fragments are regulated by BLAST based on comparative modeling, providing main chain configurations. Finally, SCWRL3 is applied to assemble side chains for regular fragments, so that 3D-structure of regular fragments of low similarity unknown structure protein is obtained. Regular fragments of several neurotoxins are used for test. Simulation results show that the prediction errors are less than 0.06nm for regular fragments less than 10 amino acids, implying the simpleness and effectiveness of the proposed method.
基金supported by funds from National natural science foundation of China(Grant No.51176004)
文摘This paper describes the calculation method for unsteady state conditions in the secondary air systems in gas turbines. The 1D-3D-Structure coupled method was applied. A 1D code was used to model the standard components that have typical geometric characteristics. Their flow and heat transfer were described by empirical correlations based on experimental data or CFD calculations. A 3D code was used to model the non-standard components that cannot be described by typical geometric languages, while a finite element analysis was carried out to compute the structural deformation and heat conduction at certain important positions. These codes were coupled through their interfaces. Thus, the changes in heat transfer and structure and their interactions caused by exterior disturbances can be reflected. The results of the coupling method in an unsteady state showed an apparent deviation from the existing data, while the results in the steady state were highly consistent with the existing data. The difference in the results in the unsteady state was caused primarily by structural deformation that cannot be predicted by the 1D method. Thus, in order to obtain the unsteady state performance of a secondary air system more accurately and efficiently, the 1D-3D-Structure coupled method should be used.
