Molecular Mechanics Simulation of Recognition Identity of tRNA~(His/GUG)

本文选用经过实验验证的碱基序列 ,用简化的方式 ,构建了被水分子和镁离子修饰的核酸序列的分子模型 ,应用分子力学模拟方法对序列进行能量优化 ,对优化后序列的构象参数、成键状况和能量数据等进行了分析。对tRNAHHis GUG的识别特性作了初步的探索 ,得到了和实验结果相近的结论。此外 ,还从能力学的角度讨论了溶剂 -溶质 -溶剂相互作用形成的网状氢键网络对核酸结构稳定性的影响 ,探讨了非Crick_WatsonGU、UU配对的能力学特征并存在于被水分子和镁离子修饰的核酸序列中的GU、UU配对情况。

Research on the mechanics of underwater supersonic gas jets

An experimental research was carried out to study the fluid mechanics of underwater supersonic gas jets. High pressure air was injected into a water tank through converging-diverging nozzles (Laval nozzles). The jets were operated at different conditions of over-, full-and under-expansions. The jet sequences were visualized using a CCD camera. It was found that the injection of supersonic air jets into water is always accompanied by strong flow oscillation, which is related to the phenomenon of shock waves feedback in the gas phase. The shock wave feedback is different from the acoustic feedback when a supersonic gas jet discharges into open air, which causes screech tone. It is a process that the shock waves enclosed in the gas pocket induce a periodic pressure with large amplitude variation in the gas jet. Consequently, the periodic pressure causes the jet oscillation including the large amplitude expansion. Detailed pressure measurements were also conducted to verify the shock wave feedback phenomenon. Three kinds of measuring methods were used, i.e., pressure probe submerged in water, pressure measurements from the side and front walls of the nozzle devices respectively. The results measured by these methods are in a good agreement. They show that every oscillation of the jets causes a sudden increase of pressure and the average frequency of the shock wave feedback is about 5-10 Hz.

Study on Mechanics Parameters of Unloaded Rock Mass about the Underground Powerhouse of Jin-ping Hydroelectric Station

After the excavation of Jinping underground cavern, a strong expansion appears along the unloading direction of the rock mass, mainly in the type of tensile rupture, accompanied by shear destruction, unloading resulted in significant deterioration of mechanical properties of rock. Based on the in-site investigation of rock mass structure, via analyzing the acoustic testing data, we identify the unloading range of the side walls and the division of rock types, and carry out with the solution of rock mechanical parameters about different unloading zone, providing geological foundation for the supporting design of the following design of the side walls, at the same time, providing reference for the selection of mechanical parameters of other underground excavation engineering with similar geological conditions.

Non-relativistic conformal symmetries in fluid mechanics

The symmetries of a free incompressible fluid span the Galilei group, augmented with independent dilations of space and time. When the fluid is compressible, the symmetry is enlarged to the expanded Schrodinger group, which also involves, in addition, Schrodinger expansions. While incompressible fluid dynamics can be derived as an appropriate non-relativistic limit of a conformally invariant relativistic theory, the recently discussed conformal Galilei group, obtained by contraction from the relativistic conformal group, is not a symmetry. This is explained by the subtleties of the non-relativistic limit.

X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride

Crystal and molecular structure of (2.6-dipropylphenylamide) dimethyl (tetra-methyl cyclopentadienyl) silane titanium dichloride (I) was fully characterized by X-ray diffraction. The crystal is obtained from a mixture of ether/hexane as orthorhombic. with a = 12.658 (3) Angstrom. b = 16.62 (3) Angstrom. c = 11.760 (2) Angstrom. V = 2474.2 (9) Angstrom(3). Z = 4, space group Pnma. R = 0.0399; Componud I compose of the pi-bounded ring with its dimethylsilyl-dipropyl phenyl amido group and the two terminal chloride atoms coordinated to central metal to form a so-called constrained geometry catalyst (CGC) structure. The result of molecular mechanics (MM) calculations on compound I shows that bond lengths and bond angles from the MM calculation are comparable to the data obtained from the X-ray diffraction study. The relation of the structure of CGCs and their catalytic activity by MM calculations is also discussed.

EFFECT OF REPTATION ON FRACTURE-MECHANICS OF RUBBER NETWORKS

End-linked hydroxyl-terminated polybutadiene containing unattached linear polybutadiene was used to study the effect of reptating species on the fracture mechanics of rubber networks. The concentration of reptating species in the networks ranged from 0 to 100%. The fracture mechanics of the networks was described using the critical strain energy release rate in mode III testing, i.e. the tearing energy. The tearing energy was measured at room temperature using a 'trouser' specimen at a strain rate spanning five logarithmic decades. When the strain rate was as low as 10(-4) s-1, the tearing energy of the networks increased with reduction in reptating species. In this case the reptating species did not contribute to the tearing energy of the networks due to relaxation. Hence, the tearing energy increased with the number of crosslinked chains per unit volume in the networks. At a strain rate ranging from 10(-3) to 10(-1) s-1, the tearing energy of the networks was governed by local viscosity. The tearing energies of the networks containing various amounts of reptating species were superimposed to give a master curve based on the Williams-Landel-Ferry equation.

A study of a molecular mechanics field used in simulating enantiorecognition

A molecular mechanics field, Alchemy II, was utilized to model the chiral recognition between S-N-acetyl-alpha-methyl-alpha-naphthylamine and (R, S)-N-(3, 5-dinitrophrnyl)-alpha-methyl-benzeneacetamide and between beta-cyclodextrin and (R, S)-fenoprofen. Some preliminary results have: been obtained to sustain the three-point action models and the induce-fit action in enantiorecognition.