Use of helical parameters to generate candidate conformations for crystal packing: illustrative application to a polyimide

This communication describes the application and extension of a method for calculating the helical parameters with which to describe molecular conformations. The method, which was originally developed by Shimanouchi and others, is applied to a polyimide of 3,3′,4,4′-benzophenonetetracarboxylic dianhydride (BTDA) and 2,2-dimethyl-1,3-(4-aminophenoxy)propane (DMDA) which has eight torsional bonds in the chemical repeat unit. Discrete low energy states for these torsions were determined by Ramanchandran energy maps of sequential dihedral pairs or single bond torsional energy diagrams. The total number of possible low energy conformations for these states is 1152 including conformationally related isoenantiomorphs. The method conveniently generates the conformations for subsequent crystal structure packing and refinement. Consideration of these together with the X-ray data of Cheng and co-workers reduces the number to about 15 with about a 2/1 conformation and a c axis of approximately 49.2 Å. Of these, about half appear to be good candidates for crystal packing.     

流动控制结晶器内钢液运动的规律

在连铸实验装置上 ,以低熔点Pb Sn Bi合金和硅油分别模拟钢液和保护渣 ,对流动控制结晶器内钢液流动规律进行了实验研究。结果表明 ,流动控制结晶器能够控制弯月面的波动和水口区域的流动状态 ,对改善连铸坯表面及内部质量具有良好的作用。     

Exposure to diesel exhaust induces changes in EEG in human volunteers

Background  

Ambient particulate matter and nanoparticles have been shown to translocate to the brain, and potentially influence the central nervous system. No data are available whether this may lead to functional changes in the brain.     

基于小波神经网络的炉膛火焰燃烧诊断方法

提出了一种基于数字图像处理及小波神经网络进行燃烧诊断的方法,并将经过训练的小波神经网络应用到锅炉的实时燃烧诊断中.现场实验表明,该方法具有准确、快速的优点,为锅炉安全的运行提供了更为可靠的依据.     

The benefits of flexible team interaction during crises.

Organizations increasingly rely on teams to respond to crises. While research on team effectiveness during nonroutine events is growing, naturalistic studies examining team behaviors during crises are relatively scarce. Furthermore, the relevant literature offers competing theoretical rationales concerning effective team response to crises. In this article, the authors investigate whether high- versus average-performing teams can be distinguished on the basis of the number and complexity of their interaction patterns. Using behavioral observation methodology, the authors coded the discrete verbal and nonverbal behaviors of 14 nuclear power plant control room crews as they responded to a simulated crisis. Pattern detection software revealed systematic differences among crews in their patterns of interaction. Mean comparisons and discriminant function analysis indicated that higher performing crews exhibited fewer, shorter, and less complex interaction patterns. These results illustrate the limitations of standardized response patterns and highlight the importance of team adaptability. Implications for future research and for team training are included. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

The limits of testing particle-mediated oxidative stress in vitro in predicting diverse pathologies; relevance for testing of nanoparticles

In vitro studies with particles are a major staple of particle toxicology, generally used to investigate mechanisms and better understand the molecular events underlying cellular effects. However, there is ethical and financial pressure in nanotoxicology, the new sub-specialty of particle toxicology, to avoid using animals. Therefore an increasing amount of studies are being published using in vitro approaches and such studies require careful interpretation. We point out here that 3 different conventional pathogenic particle types, PM₁₀, asbestos and quartz, which cause diverse pathological effects, have been reported to cause very similar oxidative stress effects in cells in culture. We discuss the likely explanation and implications of this apparent paradox, and its relevance for testing in nanotoxicology.     

Synthesis and biological properties of novel pyridinioalkanoyl thiolesters (PATE) as anti-HIV-1 agents that target the viral nucleocapsid protein zinc fingers

Nucleocapsid p7 protein (NCp7) zinc finger domains of the human immunodeficiency virus type 1 (HIV-1) are being developed as antiviral targets due to their key roles in viral replication and their mutationally nonpermissive nature. On the basis of our experience with symmetrical disulfide benzamides (DIBAs; Rice et al. Science 1995, 270, 1194-1197), we synthesized and evaluated variants of these dimers, including sets of 4,4'- and 3,3'-disubstituted diphenyl sulfones and their monomeric benzisothiazolone derivatives (BITA). BITAs generally exhibited diminished antiviral potency when compared to their disulfide precursors. Novel, monomeric structures were created by linking haloalkanoyl groups to the benzamide ring through -NH-C(=O)- (amide) or -S-C(=O)- (thiolester) bridges. Amide-linked compounds generally lacked antiviral activity, while haloalkanoyl thiolesters and non-halogen-bearing analogues frequently exhibited acceptable antiviral potency, thus establishing thiolester benzamides per se as a new anti-HIV chemotype. Pyridinioalkanoyl thiolesters (PATEs) exhibited superior anti-HIV-1 activity with minimal cellular toxicity and appreciable water solubility. PATEs were shown to preferentially target the NCp7 Zn finger when tested against other molecular targets, thus identifying thiolester benzamides, and PATEs in particular, as novel NCp7 Zn finger inhibitors for in vivo studies.     

Instruments for minimally invasive surgery: principles of ergonomic handles

Although the advantages of minimally invasive surgery (MIS) have been clearly established for the patient, the surgeon must cope with disadvantages caused by unergonomic instrument handles. Pressure areas and persisting nerve lesions have been described in the literature. The shape of the instrument handles has been identified as the reason for these disorders. To prevent these, it is necessary to use ergonomically designed handles for MIS instruments. Anatomic, physiologic, and ergonomic facts as well as the results of the authors' own experiences and tests are presented. On this basis, an ideal ergonomic working posture for the laparoscopic surgeon and an optimal grasp for manipulating the instruments' functional elements are recommended. To enable the surgeon to evaluate ergonomic handles for MIS instruments according to his own needs, 14 criteria for genuine "ergonomic handles" are established. On the basis of these criteria, deficiencies of handles currently available (ring and shank handles at an angle or with axial extension to the instrument shaft, and pistol handles) are discussed. Furthermore, new handles, developed by the authors according to the criteria for genuine ergonomic handles, are presented.