Theoretical Investigating Mechanisms of Drug-Resistance Generated by Mutation-Induced Changes in Influenza Viruses

Influenza A (A/H\begin{document}$ x $\end{document}N\begin{document}$ y $\end{document}) is a significant public health concern due to its high infectiousness and mortality. Neuraminidase, which interacts with sialic acid (SIA) in host cells, has become an essential target since its highly conserved catalytic center structure, while resistance mutations have already generated. Here, a detailed investigation of the drug resistance mechanism caused by mutations was performed for subtype N9 (A/H7N9). Molecular dynamics simulation and alanine-scanning-interaction-entropy method (ASIE) were used to explore the critical differences between N9 and Zanamivir (ZMR) before and after R294K mutation. The results showed that the mutation caused the hydrogen bond between Arg294 and ZMR to break, then the hydrogen bonding network was disrupted, leading to weakened binding ability and resistance. While in wild type (A/H7N9\begin{document}$ ^{ \rm{WT}} $\end{document}), this hydrogen bond was initially stable. Meanwhile, N9 derived from A/H11N9 was obtained as an R292K mutation. Then the relative binding free energy of N9 with five inhibitors (SIA, DAN, ZMR, G28, and G39) was predicted, basically consistent with experimental values, indicating that the calculated results were reliable by ASIE. In addition, Arg292 and Tyr406 were hot spots in the A/H11N9\begin{document}$ ^{ \rm{WT}} $\end{document}-drugs. However, Lys292 was not observed as a favorable contributing residue in A/H11N9\begin{document}$ ^{ \rm{R292K}} $\end{document}, which may promote resistance. In comparison, Tyr406 remained the hotspot feature when SIA, ZMR, and G28 binding to A/H11N9\begin{document}$ ^{ \rm{R292K}} $\end{document}. Combining the two groups, we speculate that the resistance was mainly caused by the disruption of the hydrogen bonding network and the transformation of hotspots. This study could guide novel drug delivery of drug-resistant mutations in the treatment of A/H\begin{document}$ x $\end{document}N9.     

Zn杂质扩散诱导AlGaInP/GaInP量子阱混杂

杂质扩散诱导量子阱混杂技术可用于制作腔面非吸收窗口,提高大功率半导体激光器的输出功率.以Zn2As2为扩散源,采用闭管扩散方式,在550℃下对650 nm半导体激光器的外延片进行了一系列Zn杂质扩散诱导量子阱混杂的实验.实验发现,随着扩散时间从20～120 min,样品光致发光(PL)谱蓝移偏移增加,峰值波长蓝移53 nm;当扩散时间超过60 min后,样品的PL谱中不仅出现了常见的蓝移峰,同时还出现了红移峰,峰值波长红移32 nm.分析表明PL谱蓝移来自Zn扩散引起的AlGaInP/GaInP间的量子阱混杂;红移来自Zn杂质扩散对样品中Ga0.51In0.49P缓冲层的影响.还研究了扩散温度(550℃)和扩散时间对样品晶体品质的影响,并在理论上计算了AlGaInP/GaInP量子阱混杂巾的Al-Ga的互扩散系数.     

Modulating Hydroxyl-Rich Interfaces on Nickel–Copper Double Hydroxide Nanotyres to Pre-activate Alkaline Ammonia Oxidation Reactivity

The surface hydroxyl groups of Ni_xCu_1−x(OH)₂ play a crucial role in governing their conversion efficiency into Ni_xCu_1−xO_x(OH)_2−x during the electro-chemical pre-activation process, thus affecting the integral ammonia oxidation reaction (AOR) reactivity. Herein, the rational design of hierarchical porous NiCu double hydroxide nanotyres (NiCu DHTs) was reported for the first time by considering hydroxyl-rich interfaces to promote pre-activation efficiency and intrinsic structural superiority (i.e., annulus, porosity) to accelerate AOR kinetics. A systematic investigation of the structure–function relationship was conducted by manipulating a series of NiCu DHs with tunable intercalations and morphologies. Remarkably, the NiCu DHTs exhibit superior AOR activity (onset potential of 1.31 V with 7.52 mA cm⁻² at 1.5 V) and high ammonia sensitivity (detection limit of 9 μm ), manifesting one of the best non-noble metal AOR electrocatalysts and electro-analytical electrodetectors. This work deepens the understanding of the crucial role of surface hydroxyl groups on determining the catalytic performance in alkaline medium.     

自适应光学系统变形镜控制电压预测

在校正大气湍流畸变波前相差的自适应光学系统中,利用基于Levenberg-Marquardt学习算法的非线性反向传播神经网络技术（LMBP）对变形镜控制电压进行预测。以对受横向风影响的大气湍流畸变波前斜率数据为研究对象,通过数值仿真方法,研究了基于LMBP算法的自适应光学系统变形镜电压非线性预测控制算法。通过实验发现,预测电压和变形镜实际控制电压拟合效果良好。讨论了回溯帧数对预测效果的影响,并与基于递推最小二乘（RLS）算法的线性预测算法进行比较。对比结果表明,基于LMBP算法的非线性电压预测方法比基于递推最小二乘法的线性电压预测方法能更有效地降低系统由伺服延迟引起的误差。

     

ICF激光装置的任务可用性模型和分析方法

梳理任务可用度的基本模型,构建装置执行任务的过程类型和时间模型图,体现任务时限和修复时限的要求,以此给出装置单次任务可用性评价模型 ;选用曲线拟合和拟合优度检验方法,考虑修复对任务影响程度差异及其发生概率,建立装置多次任务可用性评价模型、评价方法及分析步骤,为系统地开展惯性约束聚变激光装置可用性评价提供一般模型和方法。通过对神光-Ⅲ原型装置使用可靠性数据处理和分析,验证提出的模型和分析方法的正确性和经济性。研究成果将直接应用于神光-Ⅲ主机装置的可靠性工程建设中。     

Quantitative determination of sodium stearyl fumarate in a tablet formulation from continuous manufacturing using a high-pH reversed-phase HPLC method

This study demonstrates the first use of a reversed-phase (RP) high-performance liquid chromatography method with a high-pH buffer for the analysis of sodium stearyl fumarate (SSF) from a tablet formulation. After examining the retention time and peak shape using various buffer concentrations, buffer pH, and RP stationary phases, an optimized method was established using the XBridge® BEH C18 at high pH. This column was further evaluated for method specificity, accuracy, precision, linearity, stability, and sensitivity. Finally, the method was successfully used as a convenient and robust analytical procedure to accurately quantitate SSF in stratified tablets from a continuous manufacturing process to confirm the excipient uniformity throughout the process.     

高比能高功率全石墨烯锂离子电容器

石墨烯由于拥有超高比表面积和超高电导率而被作为电化学电容器材料广泛研究.本文采用树脂为碳源，通过一种方便快捷的树脂交换法制备一种具有高比表面积的多级孔三维石墨烯（3DG）.经过此种方法的催化、造孔、热处理等主要工艺步骤后，可显著增加石墨烯材料的小、介孔数量，从而提高材料的电化学性能.通过BET测试表明，3DG的比表面积可达2400 m²/g，孔体积达到2.0 cm³/g.以3DG作为正负极材料制备高比能量高功率型锂离子电容器（3DG-LIC），可使3DG-LIC的工作电压从传统超级电容器的2.5 V扩展到4.0 V，能量密度也从20 Wh/kg提高到105 Wh/kg.另外，相同的化学和微观结构能很好地平衡正负极的容量及速率，使高比能量高功率的3DG-LIC具有更宽阔的应用领域.     

Ignition and burning behaviors of automobile oil in engine compartment

Accidental leakage of automobile oils is of great inclination to initiate pool fires in engine compartment, with threats to induce the flashover of other components and flame penetration into the passenger compartment. This paper presents experimental results of the ignition and burning behaviors of a kind of automobile oils (automatic transmission oil) using a cone calorimeter. Measurements of oil temperature, ignition time, mass loss and heat release rate are performed at different external heat fluxes and initial fuel depths. The comparison between experimental and numerical oil temperature evolutions shows that the variations of the ignition time at different experimental conditions depend on the heat dissipation process inside the liquid phase. The steady mass burning rate is nearly independent of initial fuel depth and has a linear relation with external heat fluxes. In addition, the results indicate an increase in peak heat release rate by a large margin initially, followed by a relatively small margin under thicker initial fuel depths, while its variations are proportional to external heat fluxes. Correlations are also developed to determine the peak heat release rate as a function of the initial fuel depth.

     

Chlorhexidine/losartan ionic pair binding and its nanoprecipitation: physico-chemical characterisation and antimicrobial activity

Chlorhexidine is a widely used, di-cationic, broad-spectrum antimicrobial agent and losartan is a well-known, anionic-specific antagonist of AT1 renin–angiotensin receptor that acts as an anti-hypertensive agent. The combination of these molecules gives a chlorhexidine di-losartanate (ClxLos₂) hydrophobic ion pair that spontaneously aggregates into nanoparticles (NPs). This work investigated the formation of ClxLos₂ NPs using the analysis of the solid state by fourier transform infrared spectroscopy, thermogravimetric analysis, differential scanning calorimetry and scanning electron microscopy and in aqueous environment by calorimetric, zeta potential and dynamic light scattering titrations. Furthermore, to demonstrate the potential antimicrobial activity of ClxLos₂, in vitro antibacterial tests were conducted against Staphylococcus aureus (ATCC 27664), Streptococcus viridans (ATCC 11563) and Enterococcus faecalis (ATCC 14508). Based on these studies, it is proposed that ClxLos₂ could be used for controlled drug release based on ionic dissociation during dilution, thereby avoiding the use of any solid matrix.