Why calcium inhibits magnesium-dependent enzyme phosphoserine phosphatase? A theoretical study

Mechanisms for the formation of the Schiff base from acetaldehyde and butylamine, glycine and phosphatidylethanolamine based on Dmol3/DFT calculations were realized. For the case of phosphatidylethanolamine, calculations were done under periodic boundary conditions, in an amine-phospholipid monolayer model with two molecules of phosphatidylethanolamine by cell. All models contained explicit aqueous solvent. In the three cases, a neutral amino group is used to model the nucleophilic attack on the carbonyl group of acetaldehyde, and water molecules form hydrogen bond networks. These networks were involved in the reactions by performing as proton-transfer carriers, important in some steps of reactions, and stabilizing reaction intermediates. In all the studied reactions, they take place in two steps, namely: (1) formation of a carbinolamine and (2) its dehydration to the Schiff base, being the dehydration the rate-determining step of the process, consistent with available experimental evidence for similar reactions. The main difference between the studied reactions is found in the value for relative free energy for the intermediates and transition states in the second step; these values are lower in the cases of glycine and phosphatidylethanolamine in comparison with butylamine, due the influence of their molecular environments. Based on the results, the aminophospholipid surface environment and carboxylic group of glycine may boost Schiff base formation via a neighboring catalyst effect.     

Application of alkoxide in catalytic transfer hydrogenation of unsaturated nitrogen compounds

Alcoholate was utilized in catalytic transfer hydrogenation of unsaturated nitrogen compounds. In the reduction of nitro compounds, oximes and imines, alkoxide was used as the promoter, with alcohol as the hydrogen source, while in the reduction of nitriles, alkoxide was used as the hydrogen source.     

Instabilities in free-surface electroosmotic flows

Instability of a thin electrolyte film undergoing a direct current electroosmotic flow has been investigated. The film with a compliant electrolyte–air interface is flowing over a rigid charged substrate. Unlike previous studies, inclusion of the Maxwell stresses in the formulation shows the presence of a new finite wavenumber shear-flow mode of instability, alongside the more frequently observed long-wave interfacial mode. The shear mode is found to be the dominant mode of instability when the electrolyte–solid and electrolyte–air interfaces are of opposite charge or of same charge but have very large zeta-potential at the electrolyte–air interface. The conditions for mode-switch (interfacial to shear) and the direction of the travelling waves are discussed through stability diagrams. Interestingly, the analysis shows that when the interfaces are of nearly same zeta potential, the ‘free’ electrolyte–air interface behaves more like a ‘stationary’ wall because of the ion transport in the reverse direction of the flow.     

High power 1.3414 μm Nd:YAP cw laser

The eigen-oscillation mode of the Nd:YAP cw laser has been analysed. The influence of thermal effects arising from the pumping process on the output character of the 1.3414 μm Nd:YAP cw laser has been discussed. The crack problem of the reflective film at a 1.34 μm dielectric mirror has been solved. Based on the aforementioned work, we have been able to achieve an 82.8 W laser output at 1.3414 μm with a nearly polarized beam from a 5.8 mm diameter by 111 mm Nd:YAP rod. The overall efficiency and the slope efficiency are 1.15% and 2.02% respectively, and the fluctuation of the output power at 62 W is less than 1% during continuous operation for 45 min.     

激光增益系数ζ(ν)和佛克脱函数的近似积分计算—兼论δ函数在近似计算中的应用

本文分析了激光增益系数ζ(υ)和佛克脱积分函数I(υ,υ_0).指出两函数的积分困难均来源于洛伦兹分布函数和多普勒分布函数的褶积.文中进一步分析了洛伦兹函数φ_N和多普勒函数φ_D,并引出函数的峰宽比α,指出当峰宽比α_N>>α_D时,可以把积分号内的φ_N当作δ函数来处理.反之也然.这样就很容易得到ζ(υ)和I(υ,υ_0)的近似积分.     

用自适应谐振网络进行图像纹理的分类与识别

分析了自适应谐振（ＡＲＴ２）神经网络模型的模式分类能力，并利用该网络来进行图像纹理的分类和识别，对６类自然景物的纹理图片分类和识别的结果验证了方法的有效性，对心脏超声图片的分类也取得一些初步成果．     

并行FORTRAN程序设计技术探索

简要叙述了并行程序设计语言ＣＭＦｏｒｔｒａｎ的计算模式、并行数据结构及其主要特征．并对Ｆｏｒｔｒａｎ７７和Ｆｏｒｔｒａｎ９０上的扩展部分作了概要描述．     

Amplification of spontaneous emission in Nd~(3 )-doped fiber pumped by Ti: Al_2O_3 tunable laser

Amplification of spontaneous emission(ASE) in 4m Nd~(3 )-doped fiber pumped by Ti : Al~2O_3 tunable laser is studied theoretically and experimentally. The output of 2.64mW from ASE source pumped at 833 nm is obtained and the experimental results of ASE source are compared with that of Nd~(3 )-doped fiber ring laser.