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.     

煤炭资源型城市转型模式研究：以徐州贾汪区为例

煤炭资源型城市为我国经济发展提供了重要的资源和能源支持,研究资源型城市转型的经验模式对调整区域经济结构、确保社会稳定和改善生态环境具有重要的实践意义。本文采用文献综述法和实证分析法,研究我国东部煤炭资源枯竭型城市转型所面临的共性难题,并以徐州贾汪区转型探索经历为例,总结城市转型的"徐州贾汪区模式",主要包括放大正向外部效应、长期坚持矿地融合、大力建设矿区社会生态系统恢复力三条路径。研究结果表明,煤炭城市转型发展的共性问题相互联系、相互影响,是一个系统性难题,必须引入系统性思维。我国东部矿区普遍人口密集,农业发达、沉陷积水是最主要的共性特征,煤炭开采产生的社会问题、经济问题、生态问题、环境问题基本相同,转型发展模式值得互鉴。     

Influence of pulse-jet cleaning pressure on performance of compact dust collector with pleated filter operated in clean-on-time mode

To operate a bag filter continuously, pulse-jet cleaning of dust particles from the filter medium is commonly required, and the pulse-jet pressure significantly affects the filter performance. In this study, the accumulation structure of residual dust particles inside and on the surface of a filter medium at different pulse-jet pressures was investigated by constructing a simple model, and the influence of the dust structure on the filter performance was clarified. Using a simple model, we determined the effective ratio of filtration area β, which represents the ratio of the filterable area to the total filtration area, the true resistance coefficient due to the primary dust layer ζ_p’ thinly deposited on the filter surface, and the true resistance coefficient inside the filter media itself ζ_f’_. The effective ratio of filtration area β decreased with operation time for all pulse-jet pressures; however, it maintained a high value when the pulse-jet pressure was high. The validity of β analyzed by the model was verified using two different methods, and the results showed good agreement, indicating that the model is effective in identifying real conditions. The true resistance coefficient due to the primary dust layer ζ_p’ decreased as the pulse-jet pressure increased; however, the true resistance coefficient inside the filter media itself ζ_f’ was the highest at 0.5 MPa. In addition, the dust collection efficiency was different at each pulse-jet pressure, which was considered to be caused by the difference in the dust particle accumulation structure.     

Salt-assisted solution combustion synthesis of NiFe2O4: Effect of salt type

The effects of three types of salt including NaF, KCl, and NaCl on the properties of NiFe₂O₄ nanoparticles using salt-assisted solution combustion synthesis (SSCS) have been investigated. The synthesized powders were evaluated by SEM, TEM, FTIR, XRD, and VSM analysis. Also, the specific surface area (SSA), as well as size distribution and volume of the porosities of NiFe₂O₄ powders were determined by the BET apparatus. The visual observations showed that the intensity and time of combustion synthesis of nanoparticles have been severely influenced by the type of salt. The highest crystallinity was observed in the synthesized powder using NaCl. The SSA has also been correlated completely to the type of salt. The quantities of SSA was achieved about 91.62, 64.88, and 47.22 m²g^-1 for the powders synthesized by KCl, NaCl, and NaF respectively. Although the magnetic hysteresis loops showed the soft ferromagnetic behavior of the NiFe₂O₄ nanoparticles in all conditions, KCl salt could produce the particles with the least coercivity and remanent magnetization. Based on the present study, the salt type is a key parameter in the SSCS process for the preparation of spinel ferrites. Thermodynamic evaluation also showed that the melting point and heat capacity are important parameters for the proper selection of the salt.     

What Can We Learn from FGF-2 Isoform-Specific Mouse Mutants? Differential Insights into FGF-2 Physiology In Vivo

Fibroblast growth factor 2 (FGF-2), ubiquitously expressed in humans and mice, is functionally involved in cell growth, migration and maturation in vitro and in vivo. Based on the same mRNA, an 18-kilo Dalton (kDa) FGF-2 isoform named FGF-2 low molecular weight (FGF-2LMW) isoform is translated in humans and rodents. Additionally, two larger isoforms weighing 21 and 22 kDa also exist, summarized as the FGF-2 high molecular weight (FGF-2HMW) isoform. Meanwhile, the human FGF-2HMW comprises a 22, 23, 24 and 34 kDa protein. Independent studies verified a specific intracellular localization, mode of action and tissue-specific spatiotemporal expression of the FGF-2 isoforms, increasing the complexity of their physiological and pathophysiological roles. In order to analyze their spectrum of effects, FGF-2LMW knock out (ko) and FGF-2HMWko mice have been generated, as well as mice specifically overexpressing either FGF-2LMW or FGF-2HMW. So far, the development and functionality of the cardiovascular system, bone formation and regeneration as well as their impact on the central nervous system including disease models of neurodegeneration, have been examined. This review provides a summary of the studies characterizing the in vivo effects modulated by the FGF-2 isoforms and, thus, offers a comprehensive overview of its actions in the aforementioned organ systems.     

High-surface-area mesoporous silica-yttria-zirconia ceramic materials prepared by coprecipitation method ― the role of silicon

A high surface area is one of desired properties for yttria-zirconia (Y₂O₃–ZrO₂) ceramic materials given their catalytic applications. The objective of this study is to develop high-surface-area Y₂O₃–ZrO₂ materials by silicon (Si) modification and investigate the role of Si. Si-modified yttrium-zirconium hydroxides were prepared via a one-step precipitation process and calcined at 800 or 950 °C to form Si-modified Y₂O₃–ZrO₂ (denoted as SiO₂–Y₂O₃–ZrO₂) materials containing 0-20 wt% Si as SiO₂. These hydroxides or materials were characterized by ²⁹Si NMR, XPS, TG-DSC, XRD, UV Raman, TEM, and N₂ physisorption measurements. Si species uniformly distributed in the hydroxides tended to be enriched on the material surface at high temperatures. These Si species dominated by the silicates blocked the migration of Y and Zr atoms, which resisted the crystallite growth of Y₂O₃–ZrO₂ components and reduced their crystallite size. Therefore, the SiO₂–Y₂O₃–ZrO₂ possessed a surface area of 59-112 m²/g after calcination at 950 °C for 9 h, which was significantly higher than that of the Y₂O₃–ZrO₂ (23 m²/g). This study may stimulate ideas for developing high-surface-area crystalline ceramic materials calcined at high temperatures.     

Crowding as an Agronomic Factor Determining the Development of Plants and the Productivity of Linseed (Linum usitatissimum L.)

ABSTRACT

Nine sowing densities of linseed were compared in a two-year experiment. Self-regulation of the density of a linseed stand resulted in a differentiated branching of the plants. The number of capsules on a linseed shoot, as well as seeds in the capsule, and the number of seeds from the shoot were highly varied from year to year, and there is even a stronger differentiation in the weight of 1000 seeds. Linear relationships were noted between the mass of seeds from the linseed plant and the number of capsules. The yield of linseed was affected by both factors. An increasing sowing rate reduced the seed yield from the shoot and the plant. At lower seeding rates, the lateral shoots contributed in the seeds yield of the plant to a higher degree compared to the main ones.     

中医学视角下城市物质空间的生命要素探析

通过借鉴中医学整体观和生命观的相关理论,从认识城市有机体的生命属性入手,发现并提炼能够产生和传递城市运营所需各种能量的生命要素:廊道和功能体。阐释了其多层级、多性质和多形态的特点,提出了功能体有动力、廊道成系统、敏感点有活力的疏通策略,旨在促进城市各种能量的有机循环,从而维护城市的健康与安全,提高城市生活的效率与质量。     

Ni2V2O7 dandelion microsphere for a high-performance electrocatalyst in water splitting

Water splitting is an effective way to produce hydrogen to solve the energy crisis problem, and inorganic metal compounds are widely used in electrocatalysis field due to efficient hydrogen evolution reaction (HER). Herein, we synthesize Ni₂V₂O₇ dandelion microsphere from nickel nitrate and vanadium pentoxide by “one-step hydrothermal” way, which exhibits large specific surface area of 102.74 m² g⁻¹. The as-prepared Ni₂V₂O₇ microsphere shows good electrocatalysis performances including OER overpotential of 358 mV and good stability, as well as HER overpotential of 195 mV. Furthermore, the Ni₂V₂O₇ microsphere electrode is assembled to Ni₂V₂O₇ microsphere//Ni₂V₂O₇ microsphere system, showing the water splitting voltage of 1.50 V at 10 mA cm⁻² by two-electrode method, which is much lower than those of commercial RuO₂//Pt/C system and most of spinel oxides electrocatalysts. Our work opens up a new and facile avenue for fabricating inorganic microsphere electrocatalyst in hydrogen production field.