The three-dimensional structure of a biomolecule rather than its one-dimensionM sequence determines its biological function. At present, the most accurate structures are derived from experimental data measured mainly ...The three-dimensional structure of a biomolecule rather than its one-dimensionM sequence determines its biological function. At present, the most accurate structures are derived from experimental data measured mainly by two techniques： X-ray crystallog- raphy and nuclear magnetic resonance （NMR） spec- troscopy. Because neither X-ray crystallography nor NMR spectroscopy could directly measure the positions of atoms in a biomolecule, algorithms must be designed to compute atom coordinates from the data. One salient feature of most NMR structure computation algorithms is their reliance on stochastic search to find the lowest energy conformations that satisfy the experimentally- derived geometric restraints. However, neither the cor- rectness of the stochastic search has been established nor the errors in the output structures could be quantified. Though there exist exact algorithms to compute struc- tures from angular restraints, similar algorithms that use distance restraints remain to be developed. An important application of structures is rational drug design where protein-ligand docking plays a crit- ical role. In fact, various docking programs that place a compound into the binding site of a target protein have been used routinely by medicinal chemists for both lead identification and optimization. Unfortunately, de- spite ongoing methodological advances and some success stories, the performance of current docking algorithms is still data-dependent. These algorithms formulate the docking problem as a match of two sets of feature points. Both the selection of feature points and the search for the best poses with the minimum scores are accomplished through some stochastic search methods. Both the un- certainty in the scoring function and the limited sam- pling space attained by the stochastic search contribute to their failures. Recently, we have developed two novel docking algorithms： a data-driven docking algorithm and a general docking algorithm that does not rely on experimental data. Our algorithms 展开更多
In this paper,a new pill-box window with arc groove disk is studied for S-band high power klystron.Its main characteristics are long pill-box and periodic grooved window disk.The long pill-box window can decrease the ...In this paper,a new pill-box window with arc groove disk is studied for S-band high power klystron.Its main characteristics are long pill-box and periodic grooved window disk.The long pill-box window can decrease the normal field and relieve the radio frequency loss in high power transmission,and periodic grooved window disk can suppress tangential field multipactor.The Monte Carlo(MC)method is used to build up the simulation model and analyze the increasing tendency of electrons.The simulation results indicate that long-box window with periodic arc grooved window disk can restrain multipactor effectively.Homocentric circular half-camber arc slot is put forward to overcome the disadvantages of periodic straight triangle and strait rectangular.The long pill-box with groove disk window prototype is tested in high power Travelling Wave Resonant Ring(TWRR)and the experimental results show an excellent character of this window.展开更多
In order to understand the physical mechanism of multipactor discharge on dielectric window surface under high power microwave （HPM） excitation in vacuum, an electron movement simulation model based on the particle-...In order to understand the physical mechanism of multipactor discharge on dielectric window surface under high power microwave （HPM） excitation in vacuum, an electron movement simulation model based on the particle-in-cell （PIC） Monte Carlo （MC） is built in this paper. The influences of microwave electromagnetic field and electrostatic field from dielectric surface charging are simultaneously considered in this model. During the simulation, the emission velocity and angle distribution of secondary electrons from the dielectric surface are taken into account. The movement trajectories of electron clusters under complex field excitation are obtained. The influences of emergence angle and microwave electromagnetic parameters on the electron movement are analyzed. It is found that the emergence angle of electrons from the surface has significant effect on its movement, and both the impact energy and return time of electrons oscillate periodically with the phase of microwave field. The number of secondary electrons and induced electrostatic field from multipactoring are also investigated. The results reveal that both values oscillate periodically at twice the microwave frequency, which is due to the electron impact energy oscillating with microwave period. A schematic diagram is proposed to explain the periodical oscillation phenomena.展开更多
Some new advices are proposed for Monte Carlo model of recrystallization annealing simulation, including an additional recovery process,a new stored energy distribution,a more advanced nucleation model and a conversio...Some new advices are proposed for Monte Carlo model of recrystallization annealing simulation, including an additional recovery process,a new stored energy distribution,a more advanced nucleation model and a conversion probability of site orientation.Then a Monte Carlo model is established absorbing the above improvements,and used to isothermal annealing simulation of 1060 pure aluminum cold-rolled sheet.For contrast, a recrystallization annealing experiment of 1060 pure aluminum is carried out at the same time.The results show that the 1060 aluminum alloy in the annealing experiment produces obvious recrystallization,and the grain morphology of recrystallization is similar to isometric.The new model can effectively simulate the nonhomogeneous nucleation process and the microstructure evolution of 1060 industrial pure aluminum in annealing, and the simulated recrystallization kinetics curve is similar to the theoretical curve.The Avrami exponent coincides with the experimental result but is lower than the theoretical value of 2.As the Monte Carlo model does not consider the preferential growth orientation,some simulated results are not completely consistent with that from experiments.展开更多
在定义计划评审技术(program evaluation and review technique,PERT)网络局部关键活动、关键活动、关键路线和活动关键度的基础上,提出了关键活动、关键路线的分析方法;根据活动不确定性对项目计划工期影响的大小,即活动敏感性指标的大...在定义计划评审技术(program evaluation and review technique,PERT)网络局部关键活动、关键活动、关键路线和活动关键度的基础上,提出了关键活动、关键路线的分析方法;根据活动不确定性对项目计划工期影响的大小,即活动敏感性指标的大小,确定活动在项目进度控制中的重要程度;在定义活动相对敏感性、活动敏感性的基础上,利用全概率公式,得到活动敏感性指标计算公式,进而提出了最关键活动分析方法。算例表明,利用本研究提出的方法可便捷地找出PERT网络的关键路线和最关键活动。展开更多
针对航空弹药保障效率和可靠性要求高的问题,在分析保障流程的计划评审技术(PERT,Program Evaluation and Review Technique)网络图中各工序对任务完工影响程度的基础上,提取了工序关键度指标和重要度指标以及各方案下的按期完工概率,...针对航空弹药保障效率和可靠性要求高的问题,在分析保障流程的计划评审技术(PERT,Program Evaluation and Review Technique)网络图中各工序对任务完工影响程度的基础上,提取了工序关键度指标和重要度指标以及各方案下的按期完工概率,建立了保障人员配置方案评价指标体系,表示为评价函数形式.以基于蒙特卡洛方法的PERT网络仿真为核心,选择在遗传算法进化寻优框架下构建优化模型,该方法不仅得到了最优的保障人员配置方案,而且评估了需要注重的关键工序.算例实验证实了其有效性与实用性.展开更多
文摘The three-dimensional structure of a biomolecule rather than its one-dimensionM sequence determines its biological function. At present, the most accurate structures are derived from experimental data measured mainly by two techniques： X-ray crystallog- raphy and nuclear magnetic resonance （NMR） spec- troscopy. Because neither X-ray crystallography nor NMR spectroscopy could directly measure the positions of atoms in a biomolecule, algorithms must be designed to compute atom coordinates from the data. One salient feature of most NMR structure computation algorithms is their reliance on stochastic search to find the lowest energy conformations that satisfy the experimentally- derived geometric restraints. However, neither the cor- rectness of the stochastic search has been established nor the errors in the output structures could be quantified. Though there exist exact algorithms to compute struc- tures from angular restraints, similar algorithms that use distance restraints remain to be developed. An important application of structures is rational drug design where protein-ligand docking plays a crit- ical role. In fact, various docking programs that place a compound into the binding site of a target protein have been used routinely by medicinal chemists for both lead identification and optimization. Unfortunately, de- spite ongoing methodological advances and some success stories, the performance of current docking algorithms is still data-dependent. These algorithms formulate the docking problem as a match of two sets of feature points. Both the selection of feature points and the search for the best poses with the minimum scores are accomplished through some stochastic search methods. Both the un- certainty in the scoring function and the limited sam- pling space attained by the stochastic search contribute to their failures. Recently, we have developed two novel docking algorithms： a data-driven docking algorithm and a general docking algorithm that does not rely on experimental data. Our algorithms
基金Supported by the Youth Scientific and Technological Innovation Funding
文摘In this paper,a new pill-box window with arc groove disk is studied for S-band high power klystron.Its main characteristics are long pill-box and periodic grooved window disk.The long pill-box window can decrease the normal field and relieve the radio frequency loss in high power transmission,and periodic grooved window disk can suppress tangential field multipactor.The Monte Carlo(MC)method is used to build up the simulation model and analyze the increasing tendency of electrons.The simulation results indicate that long-box window with periodic arc grooved window disk can restrain multipactor effectively.Homocentric circular half-camber arc slot is put forward to overcome the disadvantages of periodic straight triangle and strait rectangular.The long pill-box with groove disk window prototype is tested in high power Travelling Wave Resonant Ring(TWRR)and the experimental results show an excellent character of this window.
基金supported in part by the National High Technology Research and Development Program of China
文摘In order to understand the physical mechanism of multipactor discharge on dielectric window surface under high power microwave （HPM） excitation in vacuum, an electron movement simulation model based on the particle-in-cell （PIC） Monte Carlo （MC） is built in this paper. The influences of microwave electromagnetic field and electrostatic field from dielectric surface charging are simultaneously considered in this model. During the simulation, the emission velocity and angle distribution of secondary electrons from the dielectric surface are taken into account. The movement trajectories of electron clusters under complex field excitation are obtained. The influences of emergence angle and microwave electromagnetic parameters on the electron movement are analyzed. It is found that the emergence angle of electrons from the surface has significant effect on its movement, and both the impact energy and return time of electrons oscillate periodically with the phase of microwave field. The number of secondary electrons and induced electrostatic field from multipactoring are also investigated. The results reveal that both values oscillate periodically at twice the microwave frequency, which is due to the electron impact energy oscillating with microwave period. A schematic diagram is proposed to explain the periodical oscillation phenomena.
基金the Project Foundation of Chongqing Municipal Education Committee(No.KJ080407)the Natural Science Foundation Project of Chongqing Science&Technology Commission(CQ CSTC) (No.2007BB4436)
文摘Some new advices are proposed for Monte Carlo model of recrystallization annealing simulation, including an additional recovery process,a new stored energy distribution,a more advanced nucleation model and a conversion probability of site orientation.Then a Monte Carlo model is established absorbing the above improvements,and used to isothermal annealing simulation of 1060 pure aluminum cold-rolled sheet.For contrast, a recrystallization annealing experiment of 1060 pure aluminum is carried out at the same time.The results show that the 1060 aluminum alloy in the annealing experiment produces obvious recrystallization,and the grain morphology of recrystallization is similar to isometric.The new model can effectively simulate the nonhomogeneous nucleation process and the microstructure evolution of 1060 industrial pure aluminum in annealing, and the simulated recrystallization kinetics curve is similar to the theoretical curve.The Avrami exponent coincides with the experimental result but is lower than the theoretical value of 2.As the Monte Carlo model does not consider the preferential growth orientation,some simulated results are not completely consistent with that from experiments.
文摘在定义计划评审技术(program evaluation and review technique,PERT)网络局部关键活动、关键活动、关键路线和活动关键度的基础上,提出了关键活动、关键路线的分析方法;根据活动不确定性对项目计划工期影响的大小,即活动敏感性指标的大小,确定活动在项目进度控制中的重要程度;在定义活动相对敏感性、活动敏感性的基础上,利用全概率公式,得到活动敏感性指标计算公式,进而提出了最关键活动分析方法。算例表明,利用本研究提出的方法可便捷地找出PERT网络的关键路线和最关键活动。
文摘针对航空弹药保障效率和可靠性要求高的问题,在分析保障流程的计划评审技术(PERT,Program Evaluation and Review Technique)网络图中各工序对任务完工影响程度的基础上,提取了工序关键度指标和重要度指标以及各方案下的按期完工概率,建立了保障人员配置方案评价指标体系,表示为评价函数形式.以基于蒙特卡洛方法的PERT网络仿真为核心,选择在遗传算法进化寻优框架下构建优化模型,该方法不仅得到了最优的保障人员配置方案,而且评估了需要注重的关键工序.算例实验证实了其有效性与实用性.
