Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

We compare the effectiveness of six exchange/correlation functional combinations (Becke/Lee, Yang and Parr; Becke-3/Lee, Yang and Parr; Becke/Perdew-Wang 91; Becke-3/Perdew-Wang 91; Becke/Perdew 86; Becke-3/Perdew 86) for computing C-N, O-O and N-NO2 dissociation energies and dipole moments of five compounds. The studied compounds are hexabydro-1,3,5-trinitro-1,3,5-triazine (RDX), dimethylnitramine, cyanogen, nitromethane and ozone. The Becke-3/Perdew 86 in conjunction with 6-31G

A NOVEL PLASMINOGEN-ACTIVATOR FROM SNAKE-VENOM - PURIFICATION, CHARACTERIZATION, AND MOLECULAR-CLONING

A novel plasminogen activator from Trimeresurus stejnegeri venom (TSV-PA) has been identified and purified to homogeneity. It is a single chain glycoprotein with an apparent molecular weight of 33,000 and an isoelectric point of pH 5.2. It specifically activates plasminogen through an enzymatic reaction. The activation of human native GIu-plasminogen by TSV-PA is due to a single cleavage of the molecule at the peptide bond Arg(561)-Val-(562). Purified TSV-PA, which catalyzes the hydrolysis of several tripeptide p-nitroanilide substrates, does not activate nor degrade prothrombin, factor X, or protein C and does not clot fibrinogen nor show fibrino(geno)lytic activity in the absence of plasminogen. The activity of TSV-PA was readily inhibited by phenylmethanesulfonyl fluoride and by p-nitrophenyl-p-guanidinobenzoate. Oligonucleotide primers designed on the basis of the N-terminal and the internal peptide sequences of TSV-PA were used for the amplification of cDNA fragments by polymerase chain reaction. This allowed the cloning of a full-length cDNA encoding TSV-PA from a cDNA library prepared from the venom glands. The deduced complete amino acid sequence of TSV-PA indicates that the mature TSV-PA protein is composed of 234 amino acids and contains a single potential N-gIycosylation site at Asn(1G1). The sequence of TSV-PA exhibits a high degree of sequence identity with other snake venom proteases: 66% with the protein C activator from Aghistrodon contortrix contortrix venom, 63% with batroxobin, and 60% with the factor V activator from Russell's viper venom. On the other hand, TSV-PA shows only 21-23% sequence similarity with the catalytic domains of u-PA and t-PA. Furthermore, TSV-PA lacks the sequence site that has been demonstrated to be responsible for the interaction of t-PA (KHRR) and u-PA (RRHR) with plasminogen activator inhibitor type 1.

Secondary structural analysis of the mRNA regions encoding the hemagglutinin cleavage site basic amino acids of the avian influenza virus H5N1 subtype samples

Here we report the codon bias and the mRNA secondary structural features of the hemagglutinin (HA) cleavage site basic amino acid regions of avian influenza virus H5N1 subtypes. We have developed a dynamic extended folding strategy to predict RNA secondar

Effects of cell-cycle arrest agents on cleavage and development of loach (Misgurnus anguillicaudatus) embryos

The aim of this study was to determine the lowest concentration of nocodazole and colchicine to arrest blastomere division during the cleavage stage of loach embryos and to assess the reversibility and toxicity of the treatments in the treated embryos. Eight-cell loach embryos were incubated for 4, 8, 12, or 16 h in 1/10x Holtfreter supplemented with either nocodazole, an inhibitor of tubulin polymerization, or colchicine, an inhibitor of tubulin assembly. Complete arrest of cell cycle was observed, at a colchicine concentration of 0.996 mM and at a nocodazole concentration of 0.275 muM, respectively (the lowest effective concentration). No major morphological alteration in chromatin was observed. Reversibility and toxicity of both agents were dose and exposure period dependent. For both agents, prolonging cleavage arrest for more than 4 h (at the effective concentrations) is detrimental to development of embryos. Nocodazole treatment was less cytotoxic, whereas the concentrations of colchicine which induce cleavage arrest were detrimental to development beyond the blastula stage. Toxic effects beyond the blastula stage could be minimized for both agents by reducing the period of treatment and concentration.

Thermodynamic model of hydrogen-induced silicon surface layer cleavage

A thermodynamic model of hydrogen-induced silicon surface layer splitting with the help of a bonded silicon wafer is proposed in this article. Wafer splitting is the result of lateral growth of hydrogen blisters in the entire hydrogen-implanted region during annealing. The blister growth rate depends on the effective activation energies of both hydrogen complex dissociation and hydrogen diffusion. The hydrogen blister radius was studied as a function of annealing time, annealing temperature, and implantation dose. The critical radius was obtained according to the Griffith energy condition. The time required for wafer splitting at the cut temperature was calculated in accordance with the growth of hydrogen blisters. (C) 2001 American Institute of Physics.

ON THE DANGLING-BOND RELAXATION PROBLEM IN HYDROGENATED AMORPHOUS-SILICON

The influence of pulsed bias light excitation on the absorption in the defect region of undoped a-Si:H film has been investigated. Ac constant photocurrent method has been used to measure the absorption spectrum. The absorption in the defect region increases with the light pulse duration.The analysis of obtained results does not support the existence of a long time relaxation process of dangling-bond states in a-Si:H.

Nondestructive measurements of stoichiometry in undoped semi-insulating gallium arsenide by x-ray bond method

The influences of microdefects and dislocations on the lattice parameters of undoped semi-insulating GaAs single crystals were analyzed, and a novel nondestructive method for measuring stoichiometry in undoped semi-insulating GaAs was established in this letter. The comparison of this method with coulometric titration indicates that the method of nondestructive measurements is indeed convenient and reliable. (C) 1996 American Institute of Physics.

半绝缘GaAs单晶化学配比的X射线双晶衍射Bond方法测量

利用X射线双晶衍射Bond方法，精确测量了各种条件下生长的半绝缘GaAs的晶格参数。建立了过量As在晶体中存在的间隙原子对模型，在理论上找到了影响半绝缘GaAs晶格参数的根本原因。并建立了半绝缘GaAs晶格参数与化学配比的关系，实现了化学配比的无损测量。这对于GaAs单晶的制备和相关光电子器件的研究具有重要意义。

Light-induced change of Si-H bond absorption in hydrogenated amorphous silicon

Device-quality a-Si:H films were prepared by glow discharge CVD with pure or H-diluted silane as well as by hot-wire CVD. The hydrogen content was varied from similar to 2 to 15 at. %. The Si-H bond absorption and its light-soaking-induced changes were studied by IR and differential IR absorption spectroscopes. The results indicate that the more stable sample exhibits an increase of the absorption at wave number similar to 2000 cm(-1), and the less stable one exhibits a decrease at similar to 2040 cm(-1) and an increase at similar to 1880 cm(-1).