Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus

Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the n-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown, partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables the formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable the determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility.     

一种电力网络潮流计算的综合算法

针对牛顿-拉夫逊法对初值要求严格,迭代速度快的特点,利用电力网的结构特点,使用高斯-塞得尔迭代法的第一次迭代结果作为牛顿-拉夫逊法的计算初值。这样既解决了牛顿-拉夫逊法对初值要求高的问题,又提高了收敛速度。计算结果表明,综合算法在迭代次数和收敛速度上有优势。     

浅谈计算机技术对审计工作的影响

计算机技术的应用极大地提高了企业的管理水平和工作效率，但这同时也改变了审计人员所熟悉的工作环境。简要介绍了计算机信息系统的特点及其对审计工作的影响。     

4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙分子特性的预测研究

利用Gaussian98程序,采用密度泛涵方法(B3LYP/6-31G)对4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙化合物的晶体结构进行了量化计算,利用相关参数推测了它的分子特性,结果表明,该化合物的分子结构为一大平面结构,难与金属形成配合物.     

烟气中Hg的氧化机理的研究

本文对Ｈｇ与Ｃｌ２在烟气中的氧化反应进行了热力平衡计算和动力学计算。平衡计算的结果表明有ＣＩ元索存在时Ｈｇ的氧化率为１００％，而在相同的条件下动力学计算纺果为Ｈｇ的氧化率在２０％～８０％之间变化，与实验结果吻合。实际的氧化反应是一种超平衡状态，不能达到理想的平衡状态。因此应采用动力学与热力平衡分析相结合的方法研究Ｈｇ在烟气中的反应机理。同时，计算结果显示Ｃｌ含量对Ｈｇ的氧化率的影响很大．     

氦原子与非对称替代氢分子碰撞(E=0.3eV)角分布计算

用密耦方法计算了非对称同位素替代分子与氦原子碰撞(He-HD,HT,DT)转动激发,当入射能量E=0.3 eV时,得到了上述碰撞体系的微分散射截面或角分布.基于上述理论计算,讨论了原子与双原子分子碰撞的同位素效应.     

A method for calculating invariant subspaces of symmetric hyperbolic equations

An algorithm is constructed for calculating invariant subspaces of symmetric hyperbolic systems arising in electromagnetic, acoustic, and elasticity problems. Discrete approximations are calculated for subspaces that correspond to minimal eigenvalues and smooth eigenfunctions. Difficulties related to the presence of an infinite-dimensional kernel in the differential operator are successfully handled. The efficiency of the algorithm is demonstrated using acoustics equations.     

What Is Its Real Existing Form?——Theoretical and Experimental Studies on 2-Mercaptobenzothiazole

1 INTRODUCTION The study of heterocyclic molecules with aroma- tic rings and their absorptions on metals is of con- siderable importance from both theoretical and te- chnological points of view. These molecules are in- teresting because of their applications as corrosion inhibitors and flotation collectors, and their abilities to form self-assembly layers[1]. 2-Mercaptobenzo- thiazole (C7H5NS2, in the following MBT) is an important heterocyclic molecule, which can be used as corrosion …     

潮流计算中的数学方法——牛顿—拉夫逊法

本文介绍了一种解非线性代数方程组的数学方法——牛顿-拉夫逊法,并将其应用于电力系统潮流计算中。采用本文方法的计算结果表明该教学方法在电力系统潮流问题中是收敛的;同时计算结果与电力专业软件的计算结果保持了一致,从而验证了结果的正确性。     

漳州某基坑抽水引起地面沉降的初探

由于基坑快速抽水导致基坑周边地面沉降。通过对场地因抽水引起地面沉降的计算和试抽水等方面的前期工作,分析了因基坑降水对地面沉降的影响,并据此来调整完善基坑降水方案,取得了明显的社会和经济效益。