蛋白质-蛋白质相互作用界面统计分析

以作者开发的从蛋白质结合部位推导出其界面所具有的疏水性质和氢键性质的计算程序PP_SITE为基础,利用蛋白质结构数据库(PDB),对蛋白质-蛋白质相互作用界面进行了统计分析.从PDB中挑出非冗余的链间相互作用对,计算出这个数据集中所有链间界面的疏水和氢键相互作用特征.对得到的界面特征进行统计分析,寻找能够明显聚类的界面特征.结果表明，界面大小、氢键和疏水相互作用在界面所占比例以及疏水相互作用的集中程度可以作为分类的依据.     

The photochemical and thermal reactions of a triosmium cluster carrying a γ-pyrone ligand with alkynes

The reaction of the cluster Os₃(CO)₁₀(μ-H)(μ-γ-C₅H₃O₂) (1) with a number of alkynes under thermal or visible light irradiation conditions, afforded in most cases the dinuclear complexes Os₂(CO)₆(μ-γ-C₅H₃O₂)(μ-LH) (L=PhCCPh, ^tBuCCH, ^tBuCCMe or EtCCEt) (2) or the trinuclear chain complexes Os₃(CO)₉(μ-H)(μ-γ-C₅H₃O₂)(μ-RCCHC₆H₄) (R=H, Ph) (3). In the case of PhCCPh, a new isomer of Os₃(CO)₈(PhCCPh)₂, viz., Os₃(CO)₈(μ-PhCCPh)(μ-PhCCHC₆H₄) (7) has been isolated and characterised.     

Bis(crown-6)calix[4]arene/Cs+ Coordination Chemistry in NPME Solution

NMR spectroscopy was used to show that the symmetry of the crown ether bis(C6) is increased by an increase of the alkali metal cation radius. The EXAFS spectrum demonstrates that a seven oxygen atom coordinated configuration is present in the bis(C6)/Cs⁺/NPME system, where NPME denotes o-nitrophenylmethyl ether. The seventh oxygen in this complex, besides the six crown ether oxygens of bis(C6), may come either from a H₂O molecule or an NO₃⁻ ion.     

Characterization and separation of Al13 species using gel-filtration chromatography

A polyaluminum chloride (PAC) sample was prepared using a slow alkaline titration method. The Bio-Gel P-100 gel column chromatographic technique was used to separate and characterize the various forms of aluminum present in the prepared PAC solution. The effluents from a gel column were monitored using online chemical method: Al-Ferron timed complexation spectrophotometry and by ²⁷Al nuclear magnetic resonance (NMR) spectroscopy. Effects of different experimental conditions such as eluent flow rate, ionic strength and pH on separation of Al₁₃ were investigated. Experimental results indicated that molecule size exclusion was not the only parameter affecting the column chromatographic separation efficiency of Al₁₃ but molecule charge as well. Reducing the eluent flow rate, increasing the ionic strength and suitable pH resulted in increase in the separation efficiency. Experimental results clearly indicated that by varying the experimental conditions, it is possible to produce pure Al₁₃ species using a gel column chromatographic technique.     

Characterization and separation of Al13 species using gel-filtration chromatography

A polyaluminum chloride (PAC) sample was prepared using a slow alkaline titration method. The Bio-Gel P-100 gel column chromatographic technique was used to separate and characterize the various forms of aluminum present in the prepared PAC solution. The effluents from a gel column were monitored using online chemical method: Al-Ferron timed complexation spectrophotometry and by ²⁷Al nuclear magnetic resonance (NMR) spectroscopy. Effects of different experimental conditions such as eluent flow rate, ionic strength and pH on separation of Al₁₃ were investigated. Experimental results indicated that molecule size exclusion was not the only parameter affecting the column chromatographic separation efficiency of Al₁₃ but molecule charge as well. Reducing the eluent flow rate, increasing the ionic strength and suitable pH resulted in increase in the separation efficiency. Experimental results clearly indicated that by varying the experimental conditions, it is possible to produce pure Al₁₃ species using a gel column chromatographic technique.     

Interactive effects of ultraviolet-B radiation and temperature on cotton physiology, growth, development and hyperspectral reflectance

Current conditions of 2-11 kJ m(-2) day(-1) of UV-B radiation and temperatures of >30 degrees C during flowering in cotton cultivated regions are projected to increase in the future. A controlled environment study was conducted in sunlit growth chambers to determine the effects of UV-B radiation and temperature on physiology, growth, development and leaf hyperspectral reflectance of cotton. Plants were grown in the growth chambers at three day/night temperatures (24/16 degrees C, 30/22 degrees C and 36/28 degrees C) and three levels of UV-B radiation (0, 7 and 14 kJ m(-2) day(-1)) at each temperature from emergence to 79 days under optimum nutrient and water conditions. Increases in main stem node number and the node of first fruiting branch and decrease in duration to first flower bud (square) and flower were recorded with increase in temperature. Main effects of temperature and UV-B radiation were significant for net photosynthetic rates, stomatal conductance, total chlorophyll and carotenoid concentrations of uppermost, fully expanded leaves during squaring and flowering. A significant interaction between temperature and UV-B radiation was detected for total biomass and its components. The UV-B radiation of 7 kJ m(-2) day(-1) reduced boll yield by 68% and 97% at 30/22 degrees C and 36/28 degrees C, respectively, compared with yield at 0 kJ m(-2) day(-1) and 30/22 degrees C. No bolls were produced in the three temperature treatments under 14 kJ m(-2) day(-1) UV-B radiation. The first-order interactions between temperature, UV-B radiation and leaf age were significant for leaf reflectance. This study suggests a growth- and process-related temperature dependence of sensitivity to UV-B radiation.     

Si4+Si3反应动力学：振动激发态对反应的影响

用准经典轨线方法研究了处于振动激发态的硅原子团簇与硅原子团簇碰撞的反应动力学，计算表明，对于Ｓｉ４＋Ｓｉ３反应，当反应物团簇处于振动激发态时，有利于生成更小团簇的碎片，而对生成Ｓｉ６＋Ｓｉ及Ｓｉ５＋Ｓｉ２的影响不大。     

Structure of inhomogeneous attractive and repulsive hard-core yukawa fluid: grand canonical Monte Carlo simulation and density functional theory study

A density functional theory is proposed for an inhomogeneous hard-core Yukawa (HCY) fluid based on Rosenfeld's perturbative method. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the hard-core repulsion and a quadratic functional Taylor expansion for the long-ranged attractive or repulsive interactions. To test the established theory, grand canonical ensemble Monte Carlo simulations are carried out to simulate the density profiles of attractive and repulsive HCY fluid near a wall. Comparison with the results from the Monte Carlo simulations shows that the present density functional theory gives accurate density profiles for both attractive and repulsive HCY fluid near a wall. Both the present theory and simulations suggest that there is depletion for attractive HCY fluid at low temperature, but no depletion is found for repulsive HCY fluid. The calculated results indicate that the present density functional theory is better than those of the modified version of the Lovett-Mou-Buff-Wertheim and other density functional theories. The present theory is simple in form and computationally efficient. It predicts accurate radial distribution functions of both attractive and repulsive HCY fluid except for the repulsive case at high density, where the theory overestimates the radial distribution function in the vicinity of contact.     

用峰鉴别技术反相高效液相色谱法测定火锅汤料中微量吗啡

本文报道了以峰鉴别技术为定性依据的测定火锅汤料中微量吗啡的反相高效液相色谱法。本法采用改良的Ｓｔａｓ－ｏｔｔｏ法分离提取复杂样品中的微量吗啡。由于采用峰鉴别技术，增加了定性参数，大大提高了定性方法的准确性。本法简便、快速。最低检出浓度为０．０４ｍｇ／Ｌ。在数十例样品分析中，与其它仪器分析结果比照，非常符合。     

Quantum dot nanocrystals for in vivo molecular and cellular imaging

Semiconductor quantum dots (QD) are nanometer-sized crystals with unique photochemical and photophysical properties that are not available from either isolated molecules or bulk solids. In comparison with organic dyes and fluorescent proteins, QD are emerging as a new class of fluorescent labels with improved brightness, resistance against photobleaching and multicolor fluorescence emission. These properties could improve the sensitivity of biological detection and imaging by at least 10- to 100-fold. Further development in high-quality near-infrared-emitting QD should allow ultrasensitive and multicolor imaging of molecular targets in deep tissue and living animals. Here, we discuss recent developments in QD synthesis and bioconjugation, applications in molecular and cellular imaging as well as promising directions for future research.