Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

On the linear correlation between microhardness and mechanical properties in polar polymers and blends

The tensile elastic modulus (E), yield stress (σ_Y) and microhardness (MH) of neat and binary and ternary blends of glassy semicrystalline ethylene–vinyl alcohol copolymer (EVOH), a glassy amorphous polyamide and a semicrystalline nylon‐containing ionomer covering a broad range of properties were examined. The tests were carried out on dry and water‐equilibrated samples to produce stiffer and softer materials, respectively. From the results, more accurate linear correlations were found to describe adequately the microhardness, modulus and yield stress of these strongly self‐associated polymers through hydrogen bonding. Copyright © 2003 Society of Chemical Industry     

山区长输气管线的曲线测设

该文介绍了在山区长输气管线测量中 ,管线的折点桩之间大部分不通视且部分点上空有障碍物 ,采用GPS不能施测坐标时 ,结合山区的自然地理条件 ,采用全站仪间接施测折点水平角 ,极坐标法测设曲线以及跨越障碍物测设曲线的内容和方法 ,可在一定精度要求下应用     

Oleuropein Inhibits LDL Oxidation Induced by Cooking Oil Frying By-products and Platelet Aggregation Induced by Platelet-Activating Factor

Oleuropein, a polyphenolic glucoside, constituent of olive fruit and oil, has been previously shown to exhibit, in vitro, potent properties as a biological antioxidant. In the present paper, two new properties are demonstrated in vitro as well, concerning its vascular protection activity, against the atheromatic lesion formation and its blood antithrombotic effect. Firstly, it was found that the oxidation of low-density lipoproteins (LDL), induced by different quantities of total polar materials (TPM), was inhibited by 10 μ M (final concentration) of oleuropein, revealing approx. 50% protection. Secondly, platelet-rich human plasma aggregation, induced by either the platelet-activating factor or adenosine diphospate or arachidonic acid, was inhibited by oleuropein. The 10 μ M (final concentration) of oleuropein was proven to be the most effective among the tested concentrations against LDL oxidation, while an IC₅₀=0.41 mM was calculated for its inhibitory activity against platelet aggregation induced by 0.7 μ M platelet-activating factor.     

Analysis of polar compound classes in SRC-II liquids: Comparison of non-aqueous titrametric,i.r. spectrometric and h.p.l.c. methods

Results for various types of polar compounds in SRC-11 coal-derived liquids and other fuels were obtained by one or more of the three analytical methods: non-aqueous titration, i.r. spectroscopy and h.p.l.c. Practical aspects as well as precision, accuracy and assumptions necessary for effective application of each of the methods are discussed. H.p.l.c. is applicable to the widest variety of compound types, is the most rapid, most sensitive and shows the best promise for increased development and improvement. Application and development of these techniques is a logical step toward improving process monitoring, catalyst development, toxicological screening and general fuel analysis.     

Introduction of a nonlinearity measure for principal component models

Although principal component analysis (PCA) is an important tool in standard multivariate data analysis, little interest has been devoted to assessing whether the underlying relationship within a given variable set can be described by a linear PCA model or whether nonlinear PCA must be utilized. This paper addresses this deficiency by introducing a nonlinearity measure for principal component models. The measure is based on the following two principles: (i) the range of recorded process operation is divided into smaller regions; and (ii) accuracy bounds are determined for the sum of the discarded eigenvalues. If this sum is within the accuracy bounds for each region, the process is assumed to be linear and vice versa. This procedure is automated through the use of cross-validation. Finally, the paper shows the utility of the new nonlinearity measure using two simulation studies and with data from an industrial melter process.     

Comment on Greenwood (2007): Solving the puzzle of structure/function relations in the aging brain?

Neuroimaging experiments have shown that prefrontal regions of the brain, which have the most age-related volume loss, are also the regions most likely to be more active in older adults than in younger adults. In an attempt to solve this puzzle, P. M. Greenwood (see record 2007-15625-001) has proposed a cascade that flows from age-related atrophy in the brain to changed processing strategies that result in plastic changes in regions adjacent and contralateral to the atrophic areas, culminating in greater functional activity. This hypothesis should stimulate research into these mechanisms and hopefully will ultimately inform researchers' ability to rehabilitate cognitive disorders in the elderly. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

西北地区节水灌溉市场与技术需求

西部开发需要大量的生态用水，从节水灌溉设备市场分析，节水灌溉专用泵阀、新型输水管材、高效低能喷微灌设备及材料的需求量很大，技术需求与亟待研究开发的关键技术和设备也很多。从西北地区水资源状况与需求看，节水灌溉市场有很大潜力。     

形状记忆聚氨酯的结构与性能研究

以 2 ,4 -甲苯二异氰酸酯 (2 ,4 -TDI)、不同分子量的聚己二酸丁二醇酯 (PBAG)和 1,4-丁二醇 (BDO)为原料合成了具有形状记忆功能的聚氨酯材料。通过DSC、弯曲实验和力学实验 ,研究了形状记忆聚氨酯的性能 ,发现软段高度结晶和硬段聚集形成硬段微区是其具有较好形状记忆性能的必要条件。