The dynamics of gallamine: A potent neuromuscular blocker. A determination by quantum mechanics and molecular dynamics (i) in vacuo studies

The potent neuromuscular blocker, gallamine, possesses three chemically equivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial study by a combination of quantum mechanics and molecular dynamics on the isolated, unsolvated molecule. Net atomic charges for the gallamine molecule have been calculated using the semiempirical program MOPAC for use in the molecular dynamics simulation. The flexibility of the side chains has been shown to correlate with the range of fluctuations in torsion angles observed in the crystal structure of gallamine.     

The RH boundary value problem of the k-monogenic functions

In this paper we study the Riemann and Hilbert problems of k-monogenic functions. By using Euler operator, we transform the boundary value problem of k-monogenic functions into the boundary value problems of monogenic functions. Then by the Almansi-type theorem of k-monogenic functions, we get the solutions of these problems.     

Geometrically nonlinear analysis with a 4-node membrane element formulated by the quadrilateral area coordinate method

Recently, a 4-node quadrilateral membrane element AGQ6-I, has been successfully developed for analysis of linear plane problems. Since this model is formulated by the quadrilateral area coordinate method (QACM), a new natural coordinate system for developing quadrilateral finite element models, it is much less sensitive to mesh distortion than other 4-node isoparametric elements and free of various locking problems that arise from irregular mesh geometries. In order to extend these advantages of QACM to nonlinear applications, the total Lagrangian (TL) formulations of element AGQ6-I was established in this paper, which is also the first time that a plane QACM element being applied in the implicit geometrically nonlinear analysis. Numerical examples of geometrically nonlinear analysis show that the presented formulations can prevent loss of accuracy in severely distorted meshes, and therefore, are superior to those of other 4-node isoparametric elements. The efficiency of QACM for developing simple, effective and reliable serendipity plane membrane elements in geometrically nonlinear analysis is demonstrated clearly.     

关于激光诱导裂析谱专题的欧洲-地中海会议2007 (Ⅰ)

本届会议于2007年9月10日至13日在法国巴黎市召开, 由会议筹备组EMSLIBS主办, 会议共分9组. 短时讲座5个: (1) 准确度与校正的概念; (2) 如何改进激光诱导裂析谱方法的校正; (3) 激光参数在激光物质相互作用中扮演的角色; (4) 激光诱导的等离子体的鉴定; (5) 等离子体探针技术.     

A new method for characterizing patterns of neural spike trains and its application

A method for characterizing and identifying firing patterns of neural spike trains is presented. Based on the time evolution of a neural spike train, the counting process is constructed as a time-dependent stair-like function. Three characteristic variables defined at sequential moments, including two formal derivatives and the integration of the counting process, are introduced to reflect the temporal patterns of a spike train. The reconstruction of a spike train with these variables verify the validity of this method. And a model of cold receptor is used as an example to investigate the temporal patterns under different temperature conditions. The most important contribution of our method is that it not only can reflect the features of spike train patterns clearly by using their geometrical properties, but also it can reflect the trait of time, especially the change of bursting of spike train. So it is a useful complementarity to conventional method of averaging.     

聚酞菁硅氧烷多晶型现象的HREM观察

把酞菁硅二醇单体置于440℃、1Pa的动态真空下,升华到新的NaCl单晶体的(100)解理面上,使之聚合并外延生成薄膜晶体,也用事先聚合好的聚酞菁硅氧烷作升华源制备了这类薄膜晶体。发现分子链垂直于薄膜平面。并用HREM观察了其多晶型现象。其中β-晶型为四方晶系,a=1.4nm,c=0.66nm,z=2;α-晶型属正交晶系,a=1.4nm,b=2.8nm,c=0.66nm,z=4;γ-晶型属正交晶系,a=1.4nm,b=5.6nm,c=0.66nm,z=8;θ-晶型为正交晶系,a=1.4nm,b=5.6nm,c=0.66nm,z=8。     

Mixed-ligand complexes with trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene terminal and different aromatic polycarboxyl linkers: Synergistic modulation of metallosupramolecular architectures via coordinative and secondary interactions

A series of Co^II, Ni^II, and Cu^II complexes with trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene (bpe) and various polycarboxyl co-ligands have been prepared under general condition and characterized by IR, elemental analysis, and TG-DTA techniques. Single-crystal X-ray diffraction indicates that these complexes display multifarious binuclear, 1-D, and 2-D coordination motifs in virtue of the bridging polycarboxyl building blocks, in which the bpe ligand uniformly adopts the unidentate coordination by using its 4-pyridyl group. Remarkably, higher-dimensional extended networks are further formed with the aid of additional secondary interactions based on bpe (such as H-bonding and π–π stacking). These results demonstrate that bpe is a reliable bifunctional tecton to construct diverse supramolecular architectures via synergistic effect of multiple intermolecular interactions.     

Effect of molecular weight of macro‐iniferter on electro‐optical properties of polymer dispersed liquid crystal films prepared by iniferter polymerization

Polymer dispersed liquid crystal (PDLC) films were prepared by a devised method, in which photo‐polymerization induced phase separation in a mixtures of a macro‐iniferter, methyl acrylater, and liquid crystal. The morphology of the obtained PDLC films was examined on a polarized optical microscopy, and the effect of molecular weight of MIs on the electro‐optical properties was deliberately investigated. Decreasing the molecular weight of MIs in the films led to formation of larger liquid crystal droplets and a lower V_th values. V_sat increased and the memory effect decreased because of the increased interface anchoring strength induced by the higher molecular weight of polymer matrices. © 2009 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 47: 1530–1534, 2009     

Synthesis of terpyridine ligands and their complexation with Zn2+ and Ru2+ for optoelectronic applications

A series of soluble conjugated ligands TT , FT , PT , and NT that contained terpyridyl terminal units were synthesized by Heck coupling. These ligands absorbed at 341–434 nm and emitted blue–green light, with maximum at 440–522 nm and photoluminescence quantum yields of 0.15–0.71 in solution. The double‐layer electroluminescent devices with the configuration of ITO/PEDOT/ligand FT , PT , or NT /Ca/Al exhibited a brightness of 43–63 cd/m². These ligands were further reacted with zinc(II) and ruthenium(II) ions and subsequent anion exchange to afford linear and supramolecular complexes. The photophysics of these complexes were investigated. A significant redshift of the emission maximum of the Zn complexes relative to the corresponding ligands was observed. The Ru complexes were used to fabricate photovoltaic devices with the structure ITO/PEDOT/Ru complex/P3HT:PCBM (1:1 wt/wt)/Ca/Al. The power conversion efficiency of these polymer–fullerene bulk heterojunction photovoltaic devices was up to 0.71%. © 2008 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 7702–7712, 2008