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1.
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 Å2 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 Poct-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.  相似文献   
2.
从宏观角度研究基于关键词的网络舆情热度有助于相关机构把握目标群体的整体舆情动态,从而实现精准施策,提升舆论引导水平.本文以新浪微博数据为例,采用因子分析方法 (Factor Analysis, FA),挖掘舆情热度内在影响因素,并通过改进Elman网络结构,利用遗传算法(Genetic Algorithm, GA)优化初始参数来构建模型对网络舆情关键词热度进行分析预测.实验结果表明,所提出的方法相较于采用原始数据集和标准Elman网络的预测结果,具有更高的预测精度,可为相关研究提供决策支持.  相似文献   
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Transportation of heavy crude oil via pipelines possesses many technological issues that are inherently flow related. Accurate prediction of flow characteristics is an essential step for a reliable piping design of transporting the crude oil. A rheology-based Computational Fluid Dynamics (CFD) model of the Iraqi heavy crude oil flow through a horizontal pipe (1 m length of 3/4 in. inside diameter) was developed using the commercial software Ansys 15 Fluent. By using power law rheological model, the Iraqi heavy crude oil exhibits a non-Newtonian dilatant behavior over the examined shear rate range of 1–40 s−1. The proposed axi-symmetric CFD model identifies velocity profile and generates values of friction factor, which are validated with experimental measurements. Additionally, wall shear stress and entrance length were numerically predicted and compared with well-established correlations from the literature for Non-Newtonian flow. Detailed results of the CFD model exhibited a reliable prediction of the characteristics of heavy crude oil flow.  相似文献   
5.
Background: Recently, it was reported that leucine-rich repeat-containing G-protein-coupled receptor 4 (LGR4, also called GPR48) is another receptor for RANKL and was shown to compete with RANK to bind RANKL and suppress canonical RANK signaling during osteoclast differentiation. The critical role of the protein triad RANK–RANKL in osteoclastogenesis has made their binding an important target for the development of drugs against osteoporosis. In this study, point-mutations were introduced in the RANKL protein based on the crystal structure of the RANKL complex and its counterpart receptor RANK, and we investigated whether LGR4 signaling in the absence of the RANK signal could lead to the inhibition of osteoclastogenesis.; Methods: The effects of point-mutated RANKL (mRANKL-MT) on osteoclastogenesis were assessed by tartrate-resistant acid phosphatase (TRAP), resorption pit formation, quantitative real-time polymerase chain reaction (qPCR), western blot, NFATc1 nuclear translocation, micro-CT and histomorphological assay in wild type RANKL (mRANKL-WT)-induced in vitro and in vivo experimental mice model. Results: As a proof of concept, treatment with the mutant RANKL led to the stimulation of GSK-3β phosphorylation, as well as the inhibition of NFATc1 translocation, mRNA expression of TRAP and OSCAR, TRAP activity, and bone resorption, in RANKL-induced mouse models; and Conclusions: The results of our study demonstrate that the mutant RANKL can be used as a therapeutic agent for osteoporosis by inhibiting RANKL-induced osteoclastogenesis via comparative inhibition of RANKL. Moreover, the mutant RANKL was found to lack the toxic side effects of most osteoporosis treatments.  相似文献   
6.
利用烧碱、保险粉、N-甲基吡咯烷酮制备NMP溶剂溶解靛蓝。以100%纯靛蓝颗粒作为基准物,通过分光光度计法,在最大吸收波长下测试低质量浓度靛蓝溶液的吸光度。用最小二乘法处理测试数据并制作校验曲线,最终确定靛蓝溶解液的质量浓度因子。此方法先溶解经纱靛蓝,再测试溶解液的吸光度,经验证可计算出不同深度经纱靛蓝的上染率。  相似文献   
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There is huge scientific interest in the neuropeptide oxytocin (OXT) due to its putative capacity to modulate a wide spectrum of physiological and cognitive processes including motivation, learning, emotion, and the stress response. The present review seeks to increase the understanding of the role of OXT in an individual’s vulnerability or resilience with regard to developing a substance use disorder. It places specific attention on the role of social stress as a risk factor of addiction, and explores the hypothesis that OXT constitutes a homeostatic response to stress that buffers against its negative impact. For this purpose, the review summarizes preclinical and clinical literature regarding the effects of OXT in different stages of the addiction cycle. The current literature affirms that a well-functioning oxytocinergic system has protective effects such as the modulation of the initial response to drugs of abuse, the attenuation of the development of dependence, the blunting of drug reinstatement and a general anti-stress effect. However, this system is dysregulated if there is continuous drug use or chronic exposure to stress. In this context, OXT is emerging as a promising pharmacotherapy to restore its natural beneficial effects in the organism and to help rebalance the functions of the addicted brain.  相似文献   
9.
The realization of liquid metal-based wearable systems will be a milestone toward high-performance, integrated electronic skin. However, despite the revolutionary progress achieved in many other components of electronic skin, liquid metal-based flexible sensors still suffer from poor sensitivity due to the insufficient resistance change of liquid metal to deformation. Herein, a nacre-inspired architecture composed of a biphasic pattern (liquid metal with Cr/Cu underlayer) as “bricks” and strain-sensitive Ag film as “mortar” is developed, which breaks the long-standing sensitivity bottleneck of liquid metal-based electronic skin. With 2 orders of magnitude of sensitivity amplification while maintaining wide (>85%) working range, for the first time, liquid metal-based strain sensors rival the state-of-art counterparts. This liquid metal composite features spatially regulated cracking behavior. On the one hand, hard Cr cells locally modulate the strain distribution, which avoids premature cut-through cracks and prolongs the defect propagation in the adjacent Ag film. On the other hand, the separated liquid metal cells prevent unfavorable continuous liquid-metal paths and create crack-free regions during strain. Demonstrated in diverse scenarios, the proposed design concept may spark more applications of ultrasensitive liquid metal-based electronic skins, and reveals a pathway for sensor development via crack engineering.  相似文献   
10.
共享控制策略作为基于临场感的遥操作机器人的主要控制模式,能够充分利用操作者的感知、判断和决策能力,也能发挥出机器人自身的优势. 阐述遥操作机器人临场感技术;综述遥操作共享控制策略的发展现状,主要基于触觉反馈引导、运动学限制规避以及共享因子分配等,对各控制策略的原理进行介绍,并梳理和分析遥操作共享控制策略发展中的瓶颈和不足,如共享因素的单一化或僵硬化、时延问题和机器人自主判断能力有限等问题. 针对研究存在的局限性,从3个方面对未来的发展提出展望,分别为提升干预水平、加强机器人意图预测、结合机器学习, 具有一定的指导意义.  相似文献   
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