生物大分子加合物的检测及其在环境风险性评价中应用

环境中化学物质对人体致癌的风险性评价对于预防人类疾病和控制环境污染具有非常重要的意义。而反映暴露水平与生物效应的生物标记物研究不仅是导向预防研究的核心内容，也是环境致癌物风险评价的重要手段。传统的有毒化学物监测方法在研究人群暴露和危险度评价时得到的仅为近似接触量，而对个体在吸收、代谢、排泄，生物利用上的差异不能提供任何信息，分子生物标记物可用于检测生物暴露于环境致癌物的剂量和效应，生物体的遗传性或诱发性的敏感性差异，以及由环境致癌物引发的各种疾病的早期诊断，不仅提供个体有效接触量，还能提供许多化学物质结构与毒性之间关系及毒物代谢动力学方面的信息。与其他手段相比，分子生物标志物作为指示污染物危害效应的生物信号，其检测是从以往测定环境中化学物的含量估计生物体的接触水平，发展到直接检测化学物与生物受体结合产物的一种方法。文章对分子生物标志物一生物大分子加合物(如DNA，RNA，蛋白质加合物等)的形成机理以及在环境风险评价中的应用进行了综述：介绍了几种生物大分子加合物的检测方法，并对各种方法的特点进行评述，讨论了目前分子生物标志物研究存在的问题，并展望了该领域的应用前景。     

Supramolecular chemistry—general principles and selected examples from anion recognition and metallosupramolecular chemistry

This review gives an introduction into supramolecular chemistry describing in the first part general principles, focusing on terms like noncovalent interaction, molecular recognition, self-assembly, and supramolecular function. In the second part those will be illustrated by simple examples from our laboratories. Supramolecular chemistry is the science that bridges the gap between the world of molecules and nanotechnology. In supramolecular chemistry noncovalent interactions occur between molecular building blocks, which by molecular recognition and self-assembly form (functional) supramolecular entities. It is also termed the "chemistry of the noncovalent bond." Molecular recognition is based on geometrical complementarity based on the "key-and-lock" principle with nonshape-dependent effects, e.g., solvatization, being also highly influential. Self-assembly leads to the formation of well-defined aggregates. Hereby the overall structure of the target ensemble is controlled by the symmetry features of the certain building blocks. Finally, the aggregates can possess special properties or supramolecular functions, which are only found in the ensemble but not in the participating molecules. This review gives an introduction on supramolecular chemistry and illustrates the fundamental principles by recent examples from our group.     

Antifungal efficacy of some natural phenolic compounds against significant pathogenic and toxinogenic filamentous fungi

In terms of food safety, species of the Fusarium, Aspergillus and Penicillium genera are considered the most significant because they produce the great majority of known mycotoxins. Developing resistance against commonly used fungicides have become a critical problem in area such as agriculture, the storage and production of food and even in human medicines. The need for research and development of new alternative antifungal treatment based on natural antifungal substances is obvious. Here, the antifungal efficacy of 21 phenolic components of essential oils and plant substances were tested against these filamentous fungi with respect to their different molecular structures. Minimum inhibitory concentration values MIC₅₀ and MIC₁₀₀ were successfully estimated for 15 substances by means of probit analysis. Thymol and carvacrol were evaluated as the most effective. The MIC₅₀ values for thymol ranged from 30 to 52 μg mL⁻¹. The MIC₁₀₀ values for thymol ranged from 76 to 255 μg mL⁻¹, respectively. For carvacrol, the MIC₅₀ values ranged from 37 to 76 μg mL⁻¹, and the MIC₁₀₀ ranged from 131 to 262 μg mL⁻¹. The results also revealed differences in the efficacy of phenols depending on molecular structures and different inter-species sensitivity.     

烃类污染物在大气气溶胶源解析方面的应用

分析了国内外的资料,并结合几年来对北京地区的研究成果,讨论了饱和烃、多环芳烃等有机污染物在源解析方面的应用。利用饱和烃进行源解析主要依靠正构烷烃的分布特征和主峰碳、CPI、OEP等参数,以及姥鲛烷和植烷的Pr/Ph、Pr/C17、Ph/C18比值;甾烷及萜烷等环状化合物,性质非常稳定,可以作为化石燃料燃烧的有机示踪物。通常情况下,不同来源的多环芳烃,Ant/Phe、Flua/Pyr、BaA/Chr等比值有一定的差别;因此这些比值也可以作为重要的诊断参数。     

Unusual thermal properties of graphene origami crease:A molecular dynamics study

Graphene is a two-dimensional material that can be folded into diverse and yet interesting nanostructures like macro-scale paper origami.Folding of graphene not only makes different morphological configurations but also modifies their mechanical and thermal properties. Inspired by paper origami, herein we studied systemically the effects of creases, where sp² to sp³ bond transformation occurs, on the thermal properties of graphene origami using molecular dynamics(MD) simula...     

Contribution of motor vehicle emissions to organic carbon and fine particle mass in Pittsburgh, Pennsylvania: Effects of varying source profiles and seasonal trends in ambient marker concentrations

We present estimates of the vehicular contribution to ambient organic carbon (OC) and fine particle mass (PM) in Pittsburgh, PA using the chemical mass balance (CMB) model and a large dataset of ambient molecular marker concentrations. Source profiles for CMB analysis are selected using a method of comparing the ambient ratios of marker species with published profiles for gasoline and diesel vehicle emissions. The ambient wintertime data cluster on a hopanes/EC ratio–ratio plot, and therefore can be explained by a large number of different source profile combinations. In contrast, the widely varying summer ambient ratios can be explained by a more limited number of source profile combinations. We present results for a number of different CMB scenarios, all of which perform well on the different statistical tests used to establish the quality of a CMB solution. The results illustrate how CMB estimates depend critically on the marker-to-OC and marker-to-PM ratios of the source profiles. The vehicular contribution in the winter is bounded between 13% and 20% of the ambient OC (274±56–416±72 ng-C m⁻³). However, variability in the diesel profiles creates uncertainty in the gasoline–diesel split. On an OC basis, one set of scenarios suggests gasoline dominance, while a second set indicates a more even split. On a PM basis, all solutions indicate a diesel-dominated split. The summer CMB solutions do not present a consistent picture given the seasonal shift and wide variation in the ambient hopanes-to-EC ratios relative to the source profiles. If one set of source profiles is applied to the entire dataset, gasoline vehicles dominate vehicular OC in the winter but diesel dominates in the summer. The seasonal pattern in the ambient hopanes-to-EC ratios may be caused by photochemical decay of hopanes in the summer or by seasonal changes in vehicle emission profiles.     

分子生物学在环境微生物监测中的应用

本文介绍了国外利用分子生物学技术在环境微生物监测—包括水质监测、土壤有机物污染监测和环境可疑致突变物的筛检等几个方面的应用,并与传统方法作了简要比较。     

分子技术在湿地微生物群落解析中的应用

人工湿地的研究和应用近年来受到了广泛重视。微生物是人工湿地系统的重要组成部分,其群落结构对于湿地的净化功能的发挥具有重要影响。与传统的微生物分析技术相比,分子生物学技术在解析人工湿地微生物群落结构时无需纯培养,具有高效、快速、简便的特点,使其广泛应用于环境微生物的研究。文章综述了近年来在聚合酶链反应技术（Polymerase Chain Reaction,PCR）基础上发展起来的几种新的分子生物技术,包括PCR-DGGE、LH-PCR、T-RFLP、PCR-SSCP和ARDRA,以及其在人工湿地微生物研究中的应用现状。通过这些分子技术,可以分析湿地处理特定废水过程中微生物的数量、丰度、多样性及优势种;鉴定湿地中特定功能菌群（如氨氧化细菌、反硝化细菌、除硫菌等）的数量、活动分布、空间变更及与污染物去除的关系;判断各种系统条件（如不同基质、植物、水力负荷等）的设置对微生物多样性和稳定性的影响。最后,对分子技术在湿地领域的未来发展进行了展望。     

Spectroscopic tools for remote sensing of greenhouse gases CH<Subscript>4</Subscript>, CF<Subscript>4</Subscript> and SF<Subscript>6</Subscript>

Highly symmetrical molecules such as CH₄, CF₄ or SF₆ are known to be atmospheric pollutants and greenhouse gases. High-resolution spectroscopy in the infrared is particularly suitable for the monitoring of gas concentration and radiative transfers in the earth's atmosphere. This technique requires extensive theoretical studies for the modeling of the spectra of such molecules (positions, intensities and shapes of absorption lines). Here, we have developed powerful tools for the analysis and the simulation of absorption spectra of highly symmetrical molecules. These tools have been implemented in the spherical top data system (STDS) and highly-spherical top data system (HTDS) software available at http://www.u-bourgogne.fr/LPUB/shTDS.html. They include a compilation of modeled data obtained during the last 20 years. An overview of our latest results in this domain will be presented. Electronic Publication