Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation

Molecular dynamics (MD) simulations are performed to study the interaction of His-tagged peptide with three different metal surfaces in explicit water. The equilibrium properties are analyzed by using pair correlation functions (PCF) to give an insight into the behavior of the peptide adsorption to metal surfaces in water solvent. The intermolecular interactions between peptide residues and the metal surfaces are evaluated. By pulling the peptide away from the peptide in the presence of solvent water, peeling forces are obtained and reveal the binding strength of peptide adsorption on nickel, copper and gold. From the analysis of the dynamics properties of the peptide interaction with the metal surfaces, it is shown that the affinity of peptide to Ni surface is the strongest, while on Cu and An the affinity is a little weaker. In MD simulations including metals, the His-tagged region interacts with the substrate to an extent greater than the other regions. The work presented here reveals various interactions between His-tagged peptide and Ni/Cu/Au surfaces. The interesting affinities and dynamical properties of the peptide are also derived. The results give predictions for the structure of His-tagged peptide adsorbing on three different metal surfaces and show the different affinities between them, which assist the understanding of how peptides behave on metal surfaces and of how designers select amino sequences in molecule devices design. (c) 2007 Elsevier Ltd. All rights reserved.

物质喷射流日冕瞬变的机制

本文归纳了物质喷射流日冕瞬变的观测特性,求解二维不定常气体动力学方程组,对于一类典型的流场求出了相似解,这类相似解的流动特征和热力学参数的剖面定性地与物质喷射流日冕瞬变的观测特征相吻合。最后还讨论了稠密等离子体喷射人不同磁场位形时所给出的不同瞬变形态。并用以解释日冕瞬变的分类特征。

钢板混凝土复合圆柱壳的计算

本文将钢板混凝土复合圆柱壳用于大型浮顶式油罐,探讨竖立的双层圆柱壳在液压、内外温差和混凝土收缩引起的应力分析问题.给出了计算公式和20万米~3油罐的一个算例,以显示这种复合结构的优点,供设计工作者参考.

泥沙在静水中的沉淀运动——(Ⅱ)沉速在时间过程里的变化

<正> 一.引言 在工程上一般碰到泥沙在水中运动的时侯,都应用斯托克斯公式来计算泥沙所受到的阻力。但是斯托克斯公式是一个圆球在无穷的粘性流体中作匀速运动时的阻力定律,对于很多砂子同时下沉作非匀速运动时,斯托克斯公式显然不能应用。本文根据了流体力学在小瑞诺数情况下的理论来讨论比较稀薄的泥沙在静水中的非匀速的沉淀问题。

SiC_W/6061Al复合材料时效机制的研究

研究了 Ｓｉ Ｃ 晶须增６０６１ 铝基复合材料及基体合金在１７０ ℃和１９０ ℃时效时的析出行为． 结果表明： 复合材料达到峰时效的时间均较基体合金有所提前． Ｔ Ｅ Ｍ 观察发现： 复合材料基体中的位错密度明显高于相应铝合金； 达到峰时效时前者析出相的数量明显少于后者， 而前者析出相的尺寸却明显大于后者．分析了复合材料基体中高密度位错析出相形核和长大的影响

Influence of Rayleigh-Taylor Instability on Liquid Propellant Reorientation in a Low-Gravity Environment

A computational simulation is conducted to investigate the influence of Rayleigh-Taylor instability on liquid propellant reorientation flow dynamics for the tank of CZ-3A launch vehicle series fuel tanks in a low-gravity environment. The volume-of-fluid (VOF) method is used to simulate the free surface flow of gas-liquid. The process of the liquid propellant reorientation started from initially flat and curved interfaces are numerically studied. These two different initial conditions of the gas-liquid interface result in two modes of liquid flow. It is found that the Rayleigh-Taylor instability can be reduced evidently at the initial gas-liquid interface with a high curve during the process of liquid reorientation in a low-gravity environment.

Instabilities of a liquid film flowing down an inclined porous plane

The problem of a film flowing down an inclined porous layer is considered. The fully developed basic flow is driven by gravitation. A careful linear instability analysis is carried out. We use Darcy's law to describe the porous layer and solve the coupling equations of the fluid and the porous medium rather than the decoupled equations of the one-sided model used in previous works. The eigenvalue problem is solved by means of a Chebyshev collocation method. We compare the instability of the two-sided model with the results of the one-sided model. The result reveals a porous mode instability which is completely neglected in previous works. For a falling film on an inclined porous plane there are three instability modes, i.e., the surface mode, the shear mode, and the porous mode. We also study the influences of the depth ratio d, the Darcy number delta, and the Beavers-Joseph coefficient alpha(BJ) on the instability of the system.

复折射率光纤传输特性分析的Davidenko方法

增益或损耗对光纤的传输特性影响很大。使用Davidenko方法对复折射率光纤的传输特性进行了分析。研究了复折射率纤芯或复折射率包层阶跃光纤,通过比较发现,使用Davidenko方法得到的解与精确解符合得很好。对于芯区为复折射介质的光纤,HE11模与LP01模增益值偏差约为0.6%;对于包层区为复折射率介质的光纤,HE11模与LP01模增益值偏差约为2%。实际研究工作中,为了得到更精确的结果,应该求解全矢量的复本征方程,尤其是包层具有增益或损耗的光纤。

Large three-photon absorption cross-section in a novel class of bis-(N-carbazolyl) fluorene derivatives

Two novel symmetrical charge transfer fluorene derivatives (abbreviated as BCZF and BVCZF) with carbazole end-group as the donor moieties have been synthesized. Three-photon absorption cross-sections of these two compounds have been determined by using a Q-switched Nd:YAG laser pumped with 38 ps pulses at 1064 nm in DMF. The measured 3PA cross-sections are 140 x 10(-78) and 400 x 10(-78) cm(6) s(2) for BCZF and BVCZF, respectively. The geometries, electronic structures and electronic spectra of these two compounds are systematically studied by AM1 and ZINDO/S methods. On the basis of correct UV-vis spectra, the influence of different molecular structure on three-photon absorption cross-sections is discussed micromechanically. (C) 2005 Elsevier B.V. All rights reserved.

Determination and analysis of the optical constants of thin films of nickel(II) and copper(II) hydrazone complexes by spectroscopic ellipsometry

Thin films of four nickel(II) and copper(II) hydrazone complexes, which will hopefully be used as recording layers for the next-generation of high-density recordable disks, were prepared by using the spin-coating method. Absorption spectra of the thin films on K9 optical glass substrates in the 300-700 nm wavelength region were measured. Optical constants (complex refractive indices N) and thickness d of the thin films prepared on single-crystal silicon substrates in the 275-675 nm wavelength region were investigated on a rotating analyzer-polarizer scanning ellipsometer by fitting the measured ellipsometric angles (Psi(lambda) and Delta(lambda)) with a 3-layer model (Si/dye film/air). The dielectric functions epsilon and absorption coefficients alpha as a function of the wavelength were then calculated. Additionally, a design to achieve high reflectivity and optimum dye film thickness with an appropriate reflective layer was performed with the Film Wizard software using a multilayered model (PC substrate/reflective layer/dye film/air) at 405 nm wavelength.

Investigation on upconversion luminescence in Er3+/Yb3+ codoped tellurite glasses and fibers

The upconversion properties of Er3+/Yb3+ codoped tellurite glasses and glass fibers with D-shape cladding under 980 mu excitation were investigated. Intense emission bands centered at 531, 546 and 658 nm corresponding to the transitions Er3+: H-2(11/2) -> I-4(15/2) , S-4(3/2) -> I-4(15/2) and F-4(9/2) -> I-4(15/2), respectively, were observed at room temperature. Compared with that in Er3+/Yb3+ codoped tellurite bulk glass, the upconversion luminescence becomes more efficient in the fiber geometry. The dependence of upconversion intensities on fiber geometry and possible upconversion mechanism are discussed and evaluated. The presented Er3+/Yb3+ codoped tellurite fibers with intense upconversion luminescence can be used as potential host materials for upconversion fiber lasers. (c) 2005 Elsevier B.V. All rights reserved.

A novel polarization modulator for a Moire system with grating imaging

A polarization modulator based on splitting with a Savart plate and rotation of an analyzer for a moire system with grating imaging is presented, and its modulation principle is analyzed. The polarization modulator is simple and achromatic. It is composed of a polarizer, a Savart plate, and an analyzer. The polarizer and the Savart plate are placed in front of the index grating to split the image of the scale grating in the moire system. The analyzer is placed behind the grating and rotated to realize the modulation of the moire signal. The analyzer can be rotated either continually with high speed or step by step with low speed to form different modulation modes. The polarization modulator makes the moire system insensitive to the change of initial intensity. In experiments, we verified the usefulness of the polarization modulator.

Spray combustion synthesis of nanocrystalline Y2O3 and its thermodynamical and morphological study

Nano Y2O3 particles with a spherical shape and narrow size distribution have been prepared by a novel spray combustion method. The experimental procedure is briefly described and the thermodynamical process of the post-heat treatment is investigated in this paper. The precursor fully crystallized when treated at as low as 400 degrees C. Prepared particles showed spherical shape and well dispersibility under different treating conditions. Narrow size distribution of particles was achieved even when the precursor was treated at 1373 K. (C) 2007 Elsevier B.V. All rights reserved.