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.     

The complex-mode vibration of ultrasonic vibration systems

The longitudinal-flexural and torsional-flexural vibrations are studied for the ultrasonic solid horn and the ultrasonic vibration system comprised of a sandwich transducer and a solid horn. The discussed solid horn is of arbitrary non-uniform cross-section. The analysis on flexural-mode vibration is based on Timoshenko theory. The theoretical results are verified by experiment.     

Accelerated Nuclear Magnetic Resonance Spectroscopy with Deep Learning

Nuclear magnetic resonance (NMR) spectroscopy serves as an indispensable tool in chemistry and biology but often suffers from long experimental times. We present a proof‐of‐concept of the application of deep learning and neural networks for high‐quality, reliable, and very fast NMR spectra reconstruction from limited experimental data. We show that the neural network training can be achieved using solely synthetic NMR signals, which lifts the prohibiting demand for a large volume of realistic training data usually required for a deep learning approach.     

Cd3Al2Ge3O12:Mn2+锗酸盐石榴石光谱性质

本文报道室温下Cd₃Al₂Ge₃O₁₂:Mn²⁺(简称CAGG:Mn²⁺)锗酸盐石榴石的漫反射光谱、激发和发射光谱.在UV光激发下,在CAGG中Mn²⁺离子发射强黄光,这是基质到Mn²⁺离子无辐射能量传递的结果.Mn²⁺的黄发射带是由一个弱的红带和一个强的绿带所组成.讨论了这两个Mn²⁺发射带的起因.     

超细Y_2O_3∶Eu荧光粉的阴极射线发光和光致发光

本文首次报道由尿素溶胶法制备的球形、超细（１２０～２５０ｎｍ）高效Ｙ２Ｏ３∶Ｅｕ红色荧光粉的晶体结构及其阴极射线发光和光致发光性质．这种超细颗粒在２５４ｎｍ激发时的发光强度比商用的传统微米样品低．但在中等电压（≤１０ｋＶ）的电子束激发下，其阴极射线发光强度超过商用微米样品．这种接近纳米的Ｙ２Ｏ３∶Ｅｕ超细颗粒已表现出较强的表面效应．对实验结果进行了分析和讨论．     

Structure-activity relationship of new octaethylporphyrin-based benzochlorins as photosensitizers for photodynamic therapy

An in vitro and in vivo structure-activity relationship study was carried out on a series of benzochlorins with variable lipophilicity. The structural features evaluated in this study include the length of the alkyl or fluoroalkyl groups attached to the six-member exocyclic ring either by an ether or by a carbon-carbon bond. In preliminary in vitro (radiation-induced fibrosarcoma [RIF] cells) and in vivo screening (C3H mice, bearing RIF tumors), all Zn (II) benzochlorins were found to be effective. However, benzochlorins bearing alkyl groups with carbon-carbon bonds showed enhanced efficacy compared with the related alkyl ether analogs. A comparative intracellular localization study of the newly synthesized benzochlorins with Rhodamine-123 indicated that the effective photosensitizers localize in mitochondria, and a displacement study with PK11195 showed their partial affinity for the peripheral benzodiazepine receptor (PBR). Interestingly, compared with the Zn(II) benzochlorin that was found to be quite effective in vivo, the corresponding free-base analog produced less photosensitizing activity and was found to localize in lysosomes. A comparative study with dansyl-proline confirmed the binding of the effective benzochlorins to Site II of human serum albumin (HSA). However, no direct correlation was observed between the binding constant values (to HSA or to PBR) of benzochlorins and their photosensitizing ability.     

On comparison of jump point detection for an exchange rate series

The main purpose of this paper is to investigate the detection of jump points of a discontinuous function in the presence of a noise by the wavelet approach. A computing algorithm of our method is proposed and then applied to the daily exchange rate of US Dollar against Deutsche Mark. All the points detected by our method reflect very strong economic and political impacts. Other statistical methods to detect jump points have also been applied to the same exchange rate data. Our proposed method has produced more convincing empirical results than others.     

固体氧化物燃料电池流道结构的研究进展

固体氧化物燃料电池(SOFC)以其燃料使用种类广泛、全固态、可以实现热电联产等特有的优势,广泛应用于家居、商业、工业热电联产和便携式用电设备等领域,是一种极具发展前景的绿色发电装置.连接体是SOFC的重要部件之一,其流道结构直接影响反应气体的利用率以及燃料电池的排水及散热性能,对SOFC的综合性能有很大的影响,是SOF...     

Determination of vitamin A in blood serum based on solid‐phase extraction using cetyltrimethyl ammonium bromide‐modified attapulgite

Cetyltrimethyl ammonium bromide‐modified attapulgite was prepared and utilized as a novel sorbent in a simple solid‐phase extraction method for the determination of vitamin A in blood serum. Several factors affecting extraction efficiency were systematically optimized, including the sampling solvent and its volume, as well as the elution solvent and its volume. Under the optimal solid‐phase extraction conditions, the adsorption capacity of vitamin A was as high as 28 mg/g according to the Langmuir isotherm model. Based on the developed solid‐phase extraction method, the level of vitamin A in 200 µL blood serum sample could be accurately determined by high‐performance liquid chromatography. The recoveries of vitamin A spiked in 10% v/v methanol aqueous solutions were in the range of 86.9–92.8%, with the relative standard deviations not more than 8.1%. The method was applied to the determination of vitamin A in serum samples from 20 pregnant women. Compared with the previously reported solid‐phase extraction methods for determination of vitamin A in serum, our developed cetyltrimethyl ammonium bromide‐modified attapulgite‐based solid‐phase extraction method used lower serum volume, omitted extra steps (i.e. evaporation and re‐dissolution), and eliminated internal standard. The results were promising for it to be used in routine monitoring during pregnancy.     

苯丙苯基化β沸石催化剂上沉积物的组成和性质

 改性β沸石是高压液相苯－丙烯异丙基化合成异丙苯反应的优良催化剂,具有催化活性高和选择性高及稳定性好等优点,已成功进行了中试．用13CNMR,IR,GC－MS,TG等手段,并结合溶剂萃取法、TPO和结构分析等方法,确定了改性β沸石催化剂上沉积物的主要成分是多异丙基苯和四氢化萘,且主要分布在沸石孔道内;同时,快速升温后恒温烧炭的效果优于慢速升温后恒温烧炭的效果．