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.     

Dinuclear gold (I)-di-N-heterocyclic carbene complexes: syntheses,structure, density functional theory calculation and photoluminescence study

The synthesis and characterizations for a series of dinuclear gold (I)-di-NHC complexes, 1–8 through the trans-metalation method of their respective silver (I)-di-NHC complexes, i–viii are reported (where NHC = N-heterocyclic carbene). The successful complexation of a series of unusual non-symmetrical and symmetrical di-NHC ligands, 3,3'-(ethane-1,2-diyl)-1-alkylbenzimidazolium-1'-butylbenzimidazolium (with alkyl = methyl, ethyl, propyl, butyl, pentyl, hexyl, heptyl, benzyl) with the gold (I) ions are suggested by elemental analysis, Fourier transform-infrared, ¹H- and ¹³C-NMR data. The ¹³C-NMR spectra of 1–8 show a singlet sharp peak in the range of 190.00–192.00 ppm, indicating the presence of a carbene carbon that bonded to the gold (I) ion. From single crystal X-ray diffraction data, the structure of complex 6 with the formula of [di-NHC-Au (I)]₂·2PF₆ is obtained [where NHC = 3,3'-(ethane-1,2-diyl)-1-hexylbenzimidazolium-1'-butylbenzimidazolium]. The photophysical study in solid state of 6 displays an intense photoluminescence with a strong emission maxima, λ_em = 480 nm, upon excitation at 340 nm at room temperature. Interestingly, the emission maximum at 77 K shows a structural character with a strong peak at 410 nm, a medium at 433 nm and a weak at 387 nm, accompanied by a tail band to about 500 nm.     

Finding the response matrix to the external action from a subspace for a discrete linear stochastic dynamical system

For a discrete linear stochastic dynamical system, computation of the response matrix to the external action from a subspace using given observational data is examined. An algorithm is proposed and substantiated that makes it possible to improve the numerical accuracy and to reduce the amount of observational data compared to the general case where an arbitrary external action is allowed. As an illustration, a discrete system arising in the analysis of a linear stochastic dynamical continuous-time system is considered more thoroughly. Some numerical results are presented.     

The Action Functional for Moyal Planes

Modulo some natural generalizations to noncompact spaces, we show in this Letter that Moyal planes are nonunital spectral triples in the sense of Connes. The action functional of these triples is computed, and we obtain the expected result, i.e. the noncommutative Yang–Mills action associated with the Moyal product. In particular, we show that Moyal gauge theory naturally fits into the rigorous framework of noncommutative geometry.     

关于群胚作用和李双代数胚态射

在这篇文章中，我们讨论了李双代数胚之间的态射，得到了一些李双代数胚之间态射的性质．研究了泊松群胚在泊松流形上的泊松作用，以及这个泊松作用与被作用流形的切李双代数胚到作用泊松群胚的切李双代数胚之间的态射的关系，得到了一些有用的结论。     

Chern and Pontryagin Numbers in Perfect Symmetries of Spheres

The paper presents a procedure for constructing smooth actions of finite perfect groups on spheres with fixed point sets having certain prescribed properties (Theorem A); in particular, having any prescribed configuration of Chern and Pontryagin numbers (Corollary C). The main ingredients used are equivariant thickening and equivariant surgery.     

The Geometric Construction of WZW Effective Action in Noncommutative Manifold

By constructing close-one-cochain density Ω^12n in the gauge group space we get the Wess-Zumino-Witten (WZW) effective Lagrangian on high-dimensional noncommutative space.Especially consistent anomalies derived from this WZW effective action in noncommutative four-dimensional space coincide with those obtained by L.Bonora etc.(het-th/0002210).     

The epitaxial growth of gaas using alkylarsine: Part 2. molecular orbital calculation

Semi-empirical molecular orbital calculations were carried out for the compounds (C₂H₅)₃As, (C₂H₅)₃Ga and RAsH₂ (R = C₂H₅, i-C₃H₇, i-C₄H₉, and t-C₄H₉) by using the CNDO/2-U program, and their capability of β-elimination reaction is compared on the basis of the torsion energy to the transition state, electrostatic interactions and orbital overlapping between the central atom and the β-hydrogen, and bond order of the metal-carbon, and carbon-hydrogen bond. In the comparison of (C₂H₅)₃As with (C₂H₅)₃Ga, we found that the β-elimination of (C₂H₅)₃As could hardly be expected to take place in the thermal decomposition. The capability of β-elimination would be smaller in C₂H₅AsH₂ than that in (C₂H₅)₃As. Moreover when the ethyl group is replaced by a t-butyl group in RAsH₂, the β-elimination reaction appears to become more difficult and a large possibility for a radical process is suggested.     

氢氟烃/烷烃二元混合物的气液相平衡

整理了已公开发表的氢氟烃(HFC)/烷烃(HC)二元混合物气液相平衡实验数据,对实验数据进行了热力学一致性检验。采用PR方程加van der Waals混合规则描述该类混合物的气液相平衡性质,优化得到了11种混合物的二元交互作用系数,经比较表明采用优化结果能够高精度再现气液相平衡实验数据,比k_(ij)取0的计算结果有很大改善.     

全纯扩充的BHW定理的推广

本文得到关于全纯扩充的BHW定理的一个全新的证明,同时也对BHW定 理做出了更一般的推广,并且给出了推广后的BHW定理的两种不同的证明方法.