基于VISA的PXI设备访问新方法

由于PXI设备的灵活性,在访问过程中需要用户参与到配置过程中。为了方便用户,并增强PXI设备访问的安全性和准确性,避免系统因用户配置问题导致的功能异常,提出了一种基于VISA的以PXI设备串号为基础的设备访问方法。通过将PXI设备的串号信息固化在PXI设备的配置寄存器中,根据设备串号信息自动获得设备资源描述符,进而对设备进行访问。实际应用表明,该方法能够完成对PXI设备的访问,避免了用户的配置过程,实现了PXI设备资源的自动配置,增强了设备访问的安全性和准确性,具有良好的实际应用价值。     

Equivariant crystalline cohomology and base change

Given a perfect field of characteristic , a smooth proper -scheme , a crystal on relative to and a finite group acting on and , we show that, viewed as a virtual -module, the reduction modulo of the crystalline cohomology of is the de Rham cohomology of modulo . On the way we prove a base change theorem for the virtual -representations associated with -equivariant objects in the derived category of -modules.

     

用于增强现实的头盔显示器的设计

穿透式双通道头盔显示器 (HMD)是增强现实系统中的关键部件。本文给出了一种新颖的穿透式双通道头盔显示器的设计方案 ,使得当在用于增强现实系统中时 ,能够获得更大的透过率 ,以获得清晰的外部世界与内部产生的场景信息。同时通过成功的光学设计 ,获得了大视场、高分辨率的光学系统     

A FINITE ELEMENT—MATHEMATICAL PROGRAMMING METHOD FOR ELASTOPLASTIC PROBLEMS BASED ON THE PRINCIPLE OF VIRTUAL WORK

By expanding the yielding function according to Taylor series and neglecting the high order terms, the elastoplastic constitutive equation is written in a linear complementary form. Based on this linear complementary form and the principle of virtual work, a finite element-complementary method is derived for elastoplastic problem. This method is available for materials which satisfy either associated or nonassociated flow rule. In addition, the existence and uniqueness of solution for the method are also discussed and some useful conclusions are given. The project is supported by the National Natural Science Foundation of China     

Computational Approaches for the Design of Novel Anticancer Compounds Based on Pyrazolo[3,4-d]pyrimidine Derivatives as TRAP1 Inhibitor

In the present in-silico study, various computational techniques were applied to determine potent compounds against TRAP1 kinase. The pharmacophore hypothesis DHHRR_1 consists of important features required for activity. The 3D QSAR study showed a statistically significant model with R² = 0.96 and Q² = 0.57. Leave one out (LOO) cross-validation (R² CV = 0.58) was used to validate the QSAR model. The molecular docking study showed maximum XP docking scores (−11.265, −10.532, −10.422, −10.827, −10.753 kcal/mol) for potent pyrazole analogs (42, 46, 49, 56, 43), respectively, with significant interactions with amino acid residues (ASP 594, CYS 532, PHE 583, SER 536) against TRAP1 kinase receptors (PDB ID: 5Y3N). Furthermore, the docking results were validated using the 100 ns MD simulations performed for the selected five docked complexes. The selected inhibitors showed relatively higher binding affinities than the TRAP1 inhibitor molecules present in the literature. The ZINC database was used for a virtual screening study that screened ZINC05297837, ZINC05434822, and ZINC72286418, which showed similar binding interactions to those shown by potent ligands. Absorption, distribution, metabolism, and excretion (ADME) analysis showed noticeable results. The results of the study may be helpful for the further development of potent TRAP1 inhibitors     

一种改进型圆形球面虚共焦非稳腔数值模拟研究

 在分析具有均匀相位输出耦合器非稳腔优缺点的基础上,提出了一种改进型非稳腔。数值模拟结果表明这种非稳腔不仅克服了均匀相位输出耦合器非稳腔的缺点而且远场也有较好的聚焦能力。     

Finding the First Potential Inhibitors of Shikimate Kinase from Methicillin Resistant Staphylococcus aureus through Computer-Assisted Drug Design

Methicillin-resistant Staphylococcus aureus (MRSA) is an important threat as it causes serious hospital and community acquired infections with deathly outcomes oftentimes, therefore, development of new treatments against this bacterium is a priority. Shikimate kinase, an enzyme in the shikimate pathway, is considered a good target for developing antimicrobial drugs; this is given because of its pathway, which is essential in bacteria whereas it is absent in mammals. In this work, a computer-assisted drug design strategy was used to report the first potentials inhibitors for Shikimate kinase from methicillin-resistant Staphylococcus aureus (SaSK), employing approximately 5 million compounds from ZINC15 database. Diverse filtering criteria, related to druglike characteristics and virtual docking screening in the shikimate binding site, were performed to select structurally diverse potential inhibitors from SaSK. Molecular dynamics simulations were performed to elucidate the dynamic behavior of each SaSK–ligand complex. The potential inhibitors formed important interactions with residues that are crucial for enzyme catalysis, such as Asp37, Arg61, Gly82, and Arg138. Therefore, the compounds reported provide valuable information and can be seen as the first step toward developing SaSK inhibitors in the search of new drugs against MRSA.     

PPAR激动剂的定向设计、虚拟筛选及合成

过氧化物酶体增殖因子活化受体(PPAR)是核受体超家族的一员.基于受体结构的药物分子设计与组合化学策略相结合,构建了过氧化物酶体增殖因子活化受体(PPAR)激动剂的虚拟化合物库.将已知小分子配体(GW409544)与PPAR晶体复合物进行剥离,得到受体的活性构象,并利用此活性受体分子与虚拟库中小分子进行对接和虚拟筛选,得到理论上结合较强的化合物,并对这些化合物进行合成,共合成9个新化合物.活性筛选结果显示化合物对PPAR具有一定的亲和力,其中有三个化合物显示出对PPARα,PPARγ的双重激动作用,从而指导新活性化合物的设计和合成.     

多约束膜结构截面优化及在MSC/Nastran上的程序实现

将准则法和数学规划法相结合,借助满应力准则将应力约束转化为动态尺寸约束,利用单位虚载荷法将位移约束转化为设计变量的显式表达式建立优化模型,然后用数学规划法求解;采用无量纲设计变量实现设计变量连接,对膜结构的厚度进行优化设计;根据对偶理论,应用对偶规划精确映射原问题,再按泰勒展式建立对偶问题的二阶近似。为了提高优化效率,采用射线步调整结构性态,运用粗选有效约束技术筛选约束,并采用主、被动变量循环确保收敛稳定。以MSC／Nastran软件作为结构分析的求解器,以MSC／Patran软件作为开发平台,完成了膜结构截面优化程序。对膜结构的单变位、多变位的结构优化问题进行了优化计算,并与MSC／Nastran优化模块的计算结果进行比较。算例结果表明程序的可靠性、高效性和稳定性以及理论算法的优越性。     

基于增强现实的物体运动仿真设计与实现

针对如何在增强现实(Augmented Reality, AR)的虚拟环境中体现物体运动仿真时运动学与动力学特性的问题, 设计了一套将AR技术与物体运动仿真集成, 通过模型建立、标记物注册、运动仿真交互控制、增强场景实时渲染等步骤设计物体AR运动仿真系统. 该系统由运动学仿真模块和动力学仿真模块组成. 运动学仿真模块的设计和实现以刚体绕定轴转动和平面四杆机构的几何运动为例, 通过移动标记物进行运动学仿真的交互控制. 动力学仿真模块的设计和实现以曲柄滑块机构惯性运动为例, 通过改变输入参数进行动力学仿真控制. 最后以机械类课程教学中平面四杆机构急回特性学习和曲柄滑块机构动力学方程求解为例进行实际应用. 结果表明, AR运动仿真系统提供了直观的高交互操作运动学与动力学仿真环境, 通过可视化能帮助学生理解相关的理论知识, 进而实现虚实融合的智慧化运动仿真教学.