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.     

80.5 MeV/u碳离子诱发铜靶的放射性剩余产物测量

高能重带电粒子能直接穿透靶原子核外电子层,与原子核发生直接碰撞,发生散裂反应,产生一系列具有放射性的剩余产物核.重带电粒子诱发靶材放射性剩余核与辐射防护和人员安全有着密切联系,当前,大部分剩余核产额主要依靠蒙特卡罗粒子输运程序进行模拟计算,其准确程度亟需通过实验测量进行准确评估.本文利用能量为80.5 MeV/u的(12)^C⁶⁺粒子对薄铜靶开展了辐照实验与伽玛射线测量,结合伽玛谱学分析方法,得出了辐照产生的18种放射性剩余产物的初始活度和产生截面值,并与PHITS模拟结果进行对比.结果表明,PHITS模拟程序对放射性剩余核种类的估计具有较高可靠性,在其绝对产额方面,与实验测量仍具有较大偏差.     

第一讲中子散射与散裂中子源

中子散射是研究物质微观结构和动态的理想工具之一,广泛地应用于凝聚态物质研究和应用的众多学科领域.散裂中子源能是新一代的加速器基脉冲中子源,能为中子散射提供高通量的脉冲中子.文章简明地介绍了中子散射的特点和它作为物质结构和动态探针的优越性,以及散裂中子源的基本原理、发展状况和多学科的应用优势.我国计划建设的散裂中子源CSNS中,靶站将由多片钨靶、铍/铁反射体和铁/重混凝土生物屏蔽体组成.质子束功率100kW下,脉冲中子通量约为2.4×1016n/cm2/s.第一期将设计建造高通量粉末衍射仪、高分辨粉末衍射仪、小角散射仪、多功能反射仪和直接几何非弹性散射仪等五台典型的中子散射谱仪,以覆盖大部分的中子散射研究领域.     

Joint detection of a given number of reference fragments in a quasi-periodic sequence and its partition into segments containing series of identical fragments

The problem of joint a posteriori detection of reference fragments in a quasi-periodic sequence and its partition into segments containing series of recurring fragments from the reference tuple is solved. It is assumed that (i) an ordered reference tuple of sequences to be detected is given, (ii) the number of desired fragments is known, (iii) the index of the sequence term corresponding to the beginning of a fragment is a deterministic (not random) value, and (iv) a sequence distorted by an additive uncorrelated Gaussian noise is available for observation. It is established that the problem consists in testing a set of hypotheses about the mean of a random Gaussian vector. The cardinality of the set grows exponentially as the vector dimension (i.e., the sequence length) increases. An efficient a posteriori algorithm producing a maximum-likelihood optimal solution to the problem is substantiated. Time and space complexity bounds related to the parameters of the problem are derived. The results of numerical simulation are presented.     

Recent radiochemical studies of the fission process

This article summarizes the recent radiochemical investigations on mass, charge kinetic energy and fragment angular distributions in low energy fission of actinides.     

A New Modal Lindström Theorem

We prove new Lindstr?m theorems for the basic modal propositional language, and for some related fragments of first-order logic. We find difficulties with such results for modal languages without a finite-depth property, high-lighting the difference between abstract model theory for fragments and for extensions of first-order logic. In addition we discuss new connections with interpolation properties, and the modal invariance theorem. Mathematics Subject Classification (2000): Primary 03B45; Secondary 03C95     

α—氨基酸的快原子轰击质谱

本文研究了１８种α－氨基酸的快原子轰击质谱，发现添加三氟乙酸溶液能显著提高灵敏度，改善谱图。特征碎片主要有中性丢失ＣＯ２Ｈ２，Ｈ２Ｏ，ＮＨ３的离子以及Ｒ＾＋离子。侧链的性质决定了碎片的产生和离子的强弱。     

Ab initio calculations on large molecules using molecular fragments. Characterization of the zwitterion of glycine

The ab initio molecular fragment approach is applied to a characterization study of the ground state of the zwitterion of glycine. Included among the properties studied are the — conformational energy surface, the electronic structure, and the magnitude and direction of the dipole moment. The results of the present study are compared to the results of other theoretical and experimental studies.This work was supported in part by the National Science Foundation, the University of Kansas, and the Upjohn Company, Kalamazoo, Michigan 49001.NSF Trainee (1969-1972).Alfred P. Sloan Research Fellow (1971–1973).     

Synthesis of 3-amino-5-nitrobenzaldehyde oxime and its conversion into 3,4-bis(3-amino-5-nitrophenyl)furoxan and isomeric 3(4)-(3-amino-5-nitrophenyl)-4(3)-nitrofuroxans

The oxime of the hitherto unknown 3-amino-5-nitrobenzaldehyde was synthesized by the reaction of 3-amino-5-nitrobenzaldehyde phenylhydrazone with excess of (NH₂OH)₂·H₂SO₄. The oxime obtained was used as the starting compound for the synthesis of novel diaryl- and arylnitrofuroxans. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2232–2235, December, 1997.     

三核铁甲酸配合物的热解过程及其若干催化活性碎片的研究

三重桥氧三核铁甲酸配合物[Fe_3(μ_3-O)(μ-O_2CH)_6(H_2O)_2·(O_2CH)]·2H_2O的热反应行为十分有趣,其在热解过程某阶段失去部分配体后的碎片能活化乙炔进行加氢或加水反应生成乙烯、乙醛和丙酮,为揭示这些活性碎片的本质,我们应用了原位红外光谱(in situ IR),热重(TG)、差热分析(DTA),气相色谱(GC)、X-射线粉未衍射(XRD)和质谱(MS)等手段综合研究该化合物的热解过程,求出各热解碎片的组成,并研究它们在不同条件下的反应性能.本文报道它们相互验证的定性及定量结果.