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.     

基于深度学习的人体姿态估计方法综述

基于深度学习的人体姿态估计方法旨在通过构建合适的神经网络，直接从二维的图像特征中回归出人体姿态信息。主要按照2D人体姿态估计到3D人体姿态估计的顺序，并从单人检测与多人检测、稀疏的关节点检测与密集的模型构建等方面，对近年来基于深度学习的人体姿态估计方法进行系统介绍，从而初步了解如何通过深度学习的方法得到人体姿态的各个要素，包括肢体部件的相对朝向和比例尺度、骨骼关节点的位置坐标和连接关系，甚至更为复杂的人体蒙皮模型信息。最后,对当前研究面临的挑战以及未来的热点动向进行概述，清晰地呈现出该领域的发展脉络。     

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.     

Corner flow in free liquid films

A lubrication-flow model for a free film in a corner is presented. The model, written in the hyperbolic coordinate system ξ = x ² −y ², η = 2xy, applies to films that are thin in the η-direction. The lubrication approximation yields two coupled evolution equations for the film thickness and the velocity field which, to lowest order, describes plug flow in the hyperbolic coordinates. A free film in a corner evolving under surface tension and gravity is investigated. The rate of thinning of a free film is compared to that of a film evolving over a solid substrate. Viscous shear and normal stresses are both captured in the model and are computed for the entire flow domain. It is shown that normal stress dominates over shear stress in the far field, while shear stress dominates close to the corner. This revised version was published online in October 2005 with corrected page numbers.     

道路与匝道中线自动绘制的算法与实现

道路与立交匝道平面中线的计算机自动绘制是道路路线CAD软件的核心功能之一,在道路工程计算机动态交互式设计、计算机辅助成图方面具有基础性作用.依据道路中线线形的曲率变化特点,推导了道路中线坐标计算的通用数学模型,并根据一个工程实例在通用图形系统AutoCAD环境下实现了道路与匝道中线的自动绘制.     

Fast convergent study on potential－harmonic method of directly solving Schrodinger equation in few－body systems

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氟化活性炭纤维对极性分子的吸附

将活性炭纤维（ACF）与氟气反应制备出氟化活性炭纤维（FACF），根据将FACF与参照试样XPS的对比，碳原子是以sp^3杂化轨道同氟原子形成共健键。αs图分析氮吸附等温线的线果表明，ACF氟化后其比表面积和微孔容积都显著降低，微孔宽度基本不变，ACF的水吸附等温线呈V型，而FACF对水的吸附量极小；FACF的微孔表面具有完美的憎水性和高稳定性，乙醇和甲醇在ACF上的吸附等温线是Ⅰ型，在FACF上接近于Ⅰ型，但吸附量显著降低。