We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures,...We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.展开更多
The grey system theory and the artificial neural network technology were applied to predict the sewing technical condition. The representative parameters, such as needle, stitch, were selected. Prediction model was es...The grey system theory and the artificial neural network technology were applied to predict the sewing technical condition. The representative parameters, such as needle, stitch, were selected. Prediction model was established based on the different fabrics’ mechanical properties that measured by KES instrument. Grey relevant degree analysis was applied to choose the input parameters of the neural network. The result showed that prediction model has good precision. The average relative error was 4.08% for needle and 4.25% for stitch.展开更多
基于CMIP6未来情景下的气候变化通过耦合FLUS模型,运用InVEST模型、CASA模型分析研究区的水源涵养、固碳释氧、土壤保持价值时空变化趋势,并利用R语言、GeoDa模型对研究区生态系统服务价值进行空间异质性分析。结果表明:在SSP245、SSP58...基于CMIP6未来情景下的气候变化通过耦合FLUS模型,运用InVEST模型、CASA模型分析研究区的水源涵养、固碳释氧、土壤保持价值时空变化趋势,并利用R语言、GeoDa模型对研究区生态系统服务价值进行空间异质性分析。结果表明:在SSP245、SSP585情景下单位面积水源涵养价值分别为17.34万元/km^(2)、14.28万元/km^(2);单位面积固碳释氧价值分别为107.13万元/km^(2)、101.75万元/km^(2);单位面积土壤保持价值分别为40.18万元/km^(2)、44.61万元/km^(2)。本研究结论:在未来情景下,生态系统服务价值总体呈增加趋势,SSP245情景下生态系统服务价值增加幅度更大;全局Moran s I指数整体呈波动增加趋势,其中土壤保持、水源涵养功能在空间上具有较高聚集性,固碳释氧功能聚集性相对较差,研究区北部生态系统服务价值聚集性更高;研究区内生态系统服务价值均呈协同关系,未来情景下整体协同值呈增加趋势。厘清生态子系统之间的依赖关系,形成更完善的代谢循环,对于生态系统的稳定性以及可持续发展具有重要意义。展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 31200545,11274206 and 11574184
文摘We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.
文摘The grey system theory and the artificial neural network technology were applied to predict the sewing technical condition. The representative parameters, such as needle, stitch, were selected. Prediction model was established based on the different fabrics’ mechanical properties that measured by KES instrument. Grey relevant degree analysis was applied to choose the input parameters of the neural network. The result showed that prediction model has good precision. The average relative error was 4.08% for needle and 4.25% for stitch.
文摘基于CMIP6未来情景下的气候变化通过耦合FLUS模型,运用InVEST模型、CASA模型分析研究区的水源涵养、固碳释氧、土壤保持价值时空变化趋势,并利用R语言、GeoDa模型对研究区生态系统服务价值进行空间异质性分析。结果表明:在SSP245、SSP585情景下单位面积水源涵养价值分别为17.34万元/km^(2)、14.28万元/km^(2);单位面积固碳释氧价值分别为107.13万元/km^(2)、101.75万元/km^(2);单位面积土壤保持价值分别为40.18万元/km^(2)、44.61万元/km^(2)。本研究结论:在未来情景下,生态系统服务价值总体呈增加趋势,SSP245情景下生态系统服务价值增加幅度更大;全局Moran s I指数整体呈波动增加趋势,其中土壤保持、水源涵养功能在空间上具有较高聚集性,固碳释氧功能聚集性相对较差,研究区北部生态系统服务价值聚集性更高;研究区内生态系统服务价值均呈协同关系,未来情景下整体协同值呈增加趋势。厘清生态子系统之间的依赖关系,形成更完善的代谢循环,对于生态系统的稳定性以及可持续发展具有重要意义。
