Investigation of the Interactions of β‐Peptides with DNA Duplexes by Circular Dichroism Spectroscopy

The interaction of β‐peptides with the DNA duplexes of dA₂₀dT₂₀ and a GCN4‐binding CRE sequence was examined. To gauge the factors that govern these interactions, two β‐pentadecapeptides, 1 and 2 , a β‐dodecapeptide, 3 , three β‐decapeptides, 4 – 6 , three β‐heptapeptides, 7 – 9 , and β‐octaarginine 10 were designed and synthesized. The β‐peptides were conceived to adopt a β‐peptide 3₁₄ helix, in which the side chains at position i and i + 3 are aligned vertically along one side of the helix. The side chains of Lys, Asn, and Arg were positioned such that potential H‐bonding sites were created for a helical conformation to interact with the base pairs of DNA. CD Analysis showed that β‐peptides 1, 2 , and 10 interacted with dA₂₀dT₂₀. In addition, β‐peptides 1 and 2 showed significant interaction with a DNA‐duplex 20mer containing the ATF/CREB recognition sequence for the regulatory protein GCN4. It is impossible, at this stage of the investigation, to make a safe proposal about the actual nature of the interaction of the structures(s) of the complexes, the formation of which is suggested by the CD spectra reported herein.     

Binary mixtures of cyclohexanone, 2-butanone, 1,4-dioxane and 1,2-dimethoxyethane

Densities and sound velocities of binary mixtures of cyclohexanone, 2-butanone, 1,4-dioxane and 1,2-dimethoxyethane were measured at 298.15 K and also the densities at 303.15 K. Excess volumes were determined from densities. Isentropic compressibilities were determined from densities and sound velocities, and excess thermal expansion factors were determined from excess volumes of two temperatures. Excess isothermal compressibilities and excess isochoric heat capacities were then estimated using excess isobaric heat capacities previously reported. Excess volumes and excess isentropic and isothermal compressibilities were negative except for cyclohexanone+1,4-dioxane system. This revised version was published online in August 2006 with corrections to the Cover Date.     

The use of the isotropic orientation factor in fluorescence resonance energy transfer (FRET) studies of the actin filament

A Dale-Eisinger style analysis (R. E. Daleet al., Biophys. J. 26, 161, 1979) is used to produce three-dimensional plots that display the limits on the average orientation factor k ² that is required to calculate molecular distances in F-actin from fluorescence resonance energy transfer measurements. Maxima and minima plots are generated for the transfer of energy from a donor to a single acceptor and for transfer to multiple acceptors that are related by F-actin helical symmetry. The analysis is performed in terms of dipole cone half-angles rather than depolarization factors, in order to facilitate the modeling of the multiple acceptor problem. Calculations are carried out under the restrictive condition of a single electric dipole moment per fluorophore. In addition, both surface and volume averaging of the donor and acceptor dipoles are considered. Comparisons between the plots show that for the multiple acceptor cases with F-actin symmetry, there is a great reduction in the range for maxima and minima limits on k ². The calculations also suggest guidelines for the choice of fluorescence label that will result in an average orientation factor occurring within acceptable limits, i.e., inside the limits for which k ²=2/3 may be employed. Thus, without having detailed knowledge of the mean donor or acceptor dipole relative orientations, the use of k ²=2/3 in radial coordinate studies of F-actin is more than reasonable and is fairly assured of being correct.     

XPS定量分析及其在CdTe（Ⅲ）面识别化学物种中的应用

我们用谱仪能量传输函数修正的相对原子灵敏度因子获得了ＸＰＳ定量数据。通过将定量结果与结合能的化学位移相结合的方法，分析了ＣｄＴｅ表面的两个氧化过程，结果表明，机械抛光样品表面的构成是：６６％ＣｄＴｅ，２８．９％的Ｃｄ（ＯＨ）２和５．１％ＴｅＯｘ（Ｘ＞２），而经化学抛光的表面构成是∶８４．４％的ＴｄＴｅＯ４和１５．６％ＴｅＯｘ（Ｘ＞１）。     

Validation of an empirical RNA-ligand scoring function for fast flexible docking using RiboDock®

We report the design and validation of a fast empirical function for scoring RNA-ligand interactions, and describe its implementation within RiboDock, a virtual screening system for automated flexible docking. Building on well-known protein-ligand scoring function foundations, features were added to describe the interactions of common RNA-binding functional groups that were not handled adequately by conventional terms, to disfavour non-complementary polar contacts, and to control non-specific charged interactions. The results of validation experiments against known structures of RNA-ligand complexes compare favourably with previously reported methods. Binding modes were well predicted in most cases and good discrimination was achieved between native and non-native ligands for each binding site, and between native and non-native binding sites for each ligand. Further evidence of the ability of the method to identify true RNA binders is provided by compound selection ('enrichment factor') experiments based around a series of HIV-1 TAR RNA-binding ligands. Significant enrichment in true binders was achieved amongst high scoring docking hits, even when selection was from a library of structurally related, positively charged molecules. Coupled with a semi-automated cavity detection algorithm for identification of putative ligand binding sites, also described here, the method is suitable for the screening of very large databases of molecules against RNA and RNA-protein interfaces, such as those presented by the bacterial ribosome.     

Evaluation of the parameters of the Bender equation of state for low acentric factor fluids and carbon dioxide

Volumetric properties of several low acentric factor fluids (Ar, CH₄, C₂H₆, Kr, N₂, Ne, O₂, Xe) as well as CO₂ are modeled using the Bender equation of state. This equation is a linear function of 19 adjustable parameters, which are evaluated from properties data, using a linear numerical procedure. The validity of the EOS is tested by calculating the Joule-Thomson inversion curve. A simple model is in particular used to correlate the inversion properties predicted by the Bender equation, expressed in term of reduced pressure as a function of reduced temperatures ranging from 0.8 to 6. The simple correlation reproduces accurately the used data. We employ data on state behaviour ρ(P,T) of homogeneous fluid phases, vapour-liquid equilibrium, second virial coefficient and the coordinates of the critical point.     

Synthesis,characterization, and application of griseofulvin surface molecularly imprinted polymers as the selective solid phase extraction sorbent in rat plasma samples

In present study, an investigation was carried out to develop and validate an analytical method for the selective extraction and determination of griseofulvin (GSF) from plasma samples. For this purpose, a rational approach was made to synthesize and characterize the surface molecularly imprinted polymers (SMIPs). The SMIPs were utilized as solid phase extraction (SPE) sorbents. The SMIPs were prepared by using GSF as template molecule on the surface of modified silica particles through a non-covalent technique. The particles demonstrated high adsorption capacity (119.1 µg/mL), fast adsorption equilibrium time (30 min) and good recognition selectivity for the template drug. The scanning electron microscopy and infrared spectroscopy were used to explain the structural and morphological characteristics of the SMIPs and surface non-imprinted polymers. The SPE method was combined with HPLC for plasma analysis. The method validation results demonstrated that the established method possessed good linearity for GSF ranging from 0.1 to 50 µg/mL (R² = 0.997). The limit of detection for this method was 0.02 µg/mL for rat plasma samples. The recoveries of GSF from spiked plasma samples were (90.7–97.7%) and relative standard deviations were (0.9–4.5%). Moreover, the SMIPs as selective SPE sorbent can be reused more than 8 times which is a clear advantage over commercial SPE sorbents. Finally, the usefulness of the proposed strategy was assessed by extraction and detection of GSF in real rat plasma samples.     

回旋速调管放大器输出腔的特性研究

 利用变截面波导的耦合模理论，根据输出腔中电场幅值分布函数所满足的微分方程组，编写了具有自动优化功能的计算程序，分析研究了不同渐变角度、考虑腔体损耗前后和输出腔与外电路失配时，谐振频率、腔体品质因数和高频场幅值沿轴分布的变化情况，为进一步研究高频场与电子注的互作用和输出腔奠定了基础。     

Measurement and calculation of gas compressibility factor for condensate gas and natural gas under pressure up to 116 MPa

The volumetric properties of two reservoir fluid samples collected from one condensate gas well and one natural gas well were measured under four groups of temperatures, respectively, with pressure up to 116 MPa. For the two samples examined, the experimental results show that the gas compressibility factor increases with the increase of pressure. But the influence of the temperature is related to the range of the experimental pressure. It approximately decreases with the increase of temperature when the pressure is larger than (45 to 50) MPa, while there is the opposite trend when the pressure is lower than (45 to 50) MPa. The dew point pressure was also determined for the condensate gas sample, which decreases with the increase of temperature. The capabilities of four empirical correlations and a thermodynamic model based on equation of state for describing gas compressibility factor of reservoir fluids under high pressure were investigated. The comparison results show that the thermodynamic model recommended is the most suitable for fluids whatever produced from high-pressure reservoirs or conventional mild-pressure reservoirs.     

SINGLE AND DOUBLE EDGE INTERFACE CRACK SOLUTIONS FOR ARBITRARY FORMS OF MATERIAL COMBINATION

In this paper interfacial edge crack problems are considered by the application of the finite element method. The stress intensity factors are accurately determined from the ratio of crack-tip-stress value between the target given unknown and reference problems. The reference problem is chosen to produce the singular stress fields proportional to those of the given unknown problem. Here the original proportional method is improved through utilizing very refined meshes and post-processing technique of linear extrapolation. The results for a double-edge interface crack in a bonded strip are newly obtained and compared with those of a single-edge interface crack for different forms of combination of material. It is found that the stress intensity factors should be compared in the three different zones of relative crack lengths. Different from the case of a cracked homogeneous strip, the results for the double edge interface cracks are found to possibly be bigger than those for a single edge interface crack under the same relative crack length.