An unexpected all-metal aromatic tetranuclear silver cluster in human copper chaperone Atox1

Metal clusters, such as iron–sulfur clusters, play key roles in sustaining life and are intimately involved in the functions of metalloproteins. Herein we report the formation and crystal structure of a planar square tetranuclear silver cluster when silver ions were mixed with human copper chaperone Atox1. Quantum chemical studies reveal that two Ag 5s¹ electrons in the tetranuclear silver cluster fully occupy the one bonding molecular orbital, with the assumption that this Ag₄ cluster is Ag₄²⁺, leading to extensive electron delocalization over the planar square and significant stabilization. This bonding pattern of the tetranuclear silver cluster represents an aromatic all-metal structure that follows a 4n + 2 electron counting rule (n = 0). This is the first time an all-metal aromatic silver cluster was observed in a protein.

Metal clusters, such as iron–sulfur clusters, play key roles in sustaining life and are intimately involved in the functions of metalloproteins.     

Learning size-adaptive molecular substructures for explainable drug–drug interaction prediction by substructure-aware graph neural network

Drug–drug interactions (DDIs) can trigger unexpected pharmacological effects on the body, and the causal mechanisms are often unknown. Graph neural networks (GNNs) have been developed to better understand DDIs. However, identifying key substructures that contribute most to the DDI prediction is a challenge for GNNs. In this study, we presented a substructure-aware graph neural network, a message passing neural network equipped with a novel substructure attention mechanism and a substructure–substructure interaction module (SSIM) for DDI prediction (SA-DDI). Specifically, the substructure attention was designed to capture size- and shape-adaptive substructures based on the chemical intuition that the sizes and shapes are often irregular for functional groups in molecules. DDIs are fundamentally caused by chemical substructure interactions. Thus, the SSIM was used to model the substructure–substructure interactions by highlighting important substructures while de-emphasizing the minor ones for DDI prediction. We evaluated our approach in two real-world datasets and compared the proposed method with the state-of-the-art DDI prediction models. The SA-DDI surpassed other approaches on the two datasets. Moreover, the visual interpretation results showed that the SA-DDI was sensitive to the structure information of drugs and was able to detect the key substructures for DDIs. These advantages demonstrated that the proposed method improved the generalization and interpretation capability of DDI prediction modeling.

SA-DDI is designed to learn size-adaptive molecular substructures for drug–drug interaction prediction and can provide explanations that are consistent with pharmacologists.     

广元千佛崖石窟石刻彩妆颜料的分析

四川省广元千佛崖石窟是四川境内最大的石窟寺和摩崖造像群,承载着古代社会的历史信息,对研究当时的政治、文化和社会生活意义重大.千佛崖石窟在自然环境因素的长期作用下,目前受到多种严重病害的侵蚀,亟待保护.为了获取石刻彩妆的成分与工艺信息以支撑彩妆的保护工作,应用X射线衍射分析、剖面显微分析、扫描电镜能谱分析、激光拉曼光谱分...     

Sargassum fusiforme Polysaccharide-Based Hydrogel Microspheres Enhance Crystal Violet Dye Adsorption Properties

In this study, a polysaccharide-based hydrogel microsphere (SFP/SA) was prepared using S. fusiforme polysaccharide (SFP) and sodium alginate (SA). Fourier transform infrared spectroscopy (FT-IR) demonstrated that SFP was effectively loaded onto the hydrogel microsphere. Texture profile analysis (TPA) and differential scanning calorimetry (DSC) showed that, with the increase of SFP concentration, the hardness of SFP/SA decreased, while the springiness and cohesiveness of SFP/SA increased, and the thermal stability of SFP/SA improved. The equilibrium adsorption capacity of SFP/SA increased from 8.20 mg/g (without SFP) to 67.95 mg/g (SFP accounted 80%) without swelling, and from 35.05 mg/g (without SFP) to 81.98 mg/g (SFP accounted 80%) after 24 h swelling. The adsorption of crystal violet (CV) dye by SFP/SA followed pseudo-first order and pseudo-second order kinetics (both with R² > 0.99). The diffusion of intraparticle in CV dye was not the only influencing factor. Moreover, the adsorption of CV dye for SFP/SA (SFP accounted 60%) fit the Langmuir and Temkin isotherm models. SFP/SA exhibited good regenerative adsorption capacity. Its adsorption rate remained at > 97% at the 10th consecutive cycle while SFP accounted for 80%. The results showed that the addition of Sargassum fusiforme polysaccharide could increase the springiness, cohesiveness and thermal stability of the hydrogel microsphere, as well as improve the adsorption capacity of crystal violet dye.     

坛紫菜对干出和酸雨胁迫的生理响应

以坛紫菜为试验材料,研究不同强度酸雨(pH值分别为5.6、4.5、4.0、3.5)对坛紫菜生理特性的影响.试验中测定了坛紫菜细胞膜透性、抗氧化酶活性及叶绿素荧光参数等生理指标,以比较适当干出和完全浸泡、黑暗和光照条件下酸雨胁迫对坛紫菜生理特性的影响.结果表明:(1)经过不同方式处理的模拟酸雨处理后,适当干出处理的坛紫菜...     

Time-domain analysis of second-harmonic generation of primary Lamb wave propagation in an elastic plate

Within the second-order perturbation approximation,this paper investigates the physical process of generation of the time-domain second harmonic by a primary Lamb wave waveform in an elastic plate.The present work is performed based on the preconditions that the phase velocity matching is satisfied and that the transfer of energy from the primary Lamb wave to the double frequency Lamb wave is not zero.It investigates the influences of the difference between the group velocities of the primary Lamb wave and the double frequency Lamb wave,the propagation distance and the duration of the primary Lamb wave waveform on the envelope shape of the time-domain second harmonic.It finds that the maximum magnitude of the envelope of the second-harmonic waveform can grow within some propagation distance even if the condition of group velocity matching is not satisfied.Our analyses also indicate that the maximum magnitude of the envelope of the second-harmonic waveform is kept constant beyond a specific propagation distance.Furthermore,it concludes that the integration amplitude of the time-domain second-harmonic waveform always grows with propagation distance within the second-order perturbation.The present research yields new physical insight not previously available into the effect of generation of the time-domain second harmonic by propagation of a primary Lamb wave waveform.     

矿物中药钟乳石的X射线衍射Fourier指纹图谱

研究矿物中药钟乳石X射线衍射Fourier指纹图谱.对10批主产地的钟乳石药材X射线衍射Fourier图谱进行分析,建立钟乳石X射线衍射Fourier指纹图谱,并通过相似度计算,区分钟乳石、其他含钙矿物中药、同种化学试剂CaCO3.主成分相同的矿物中药利用X射线衍射Fourier指纹图谱无法完全区分,但钟乳石与同种化学试剂CaCO3的X射线衍射Fourier图谱区别显著.利用X射线衍射Fourier指纹图谱可以很好的区分含有不同化学成分的矿物药,而对于主成分相同的矿物中药,就不能简单地利用它们的X射线衍射Fourier指纹图谱加以区分,即X射线衍射Fourier指纹图谱仅具有相对的专属性.     

Effect of Coconut Protein and Xanthan Gum,Soybean Polysaccharide and Gelatin Interactions in Oil-Water Interface

We report on our study of the interactions between coconut protein extracted from coconut meat and three hydrocolloids (gelatin, xanthan gum, and soybean polysaccharide) and their interfacial adsorption and emulsification properties. We used Zeta potential, fluorescence spectroscopy scanning and ITC to investigate the interactions between a fixed concentration (1%) of coconut protein and varying concentrations of hydrocolloid. Through the interfacial tension and interfacial viscoelasticity, the interfacial properties of the hydrocolloid and coconut protein composite solution were explored. The physical stability of the corresponding emulsion is predicted through microstructure and stability analysis. Xanthan gum forms a flocculent complex with coconut protein under acidic conditions. Soy polysaccharides specifically bind to coconut protein. Under acidic conditions, this complex is stabilized through the steric hindrance of soy polysaccharides. Due to gelatin-coconut protein interactions, the isoelectric point of this complex changes. The interfacial tension results show that as time increases, the interfacial tensions of the three composite solutions decrease. The increase in the concentration of xanthan gum makes the interfacial tension decrease first and then increase. The addition of soybean polysaccharides reduces the interfacial tension of coconut protein. The addition of xanthan gum forms a stronger elastic interface film. Emulsion characterization showed that the gelatin-added system showed better stability. However, the addition of xanthan gum caused stratification quickly, and the addition of soybean polysaccharides also led to instability because the addition of polysaccharides led to a decrease in thermodynamic compatibility. This research lays the foundation for future research into coconut milk production technology.     

Study of a millimeter-wave squint indirect holographic algorithm suitable for imaging with large field-of-view

In this paper a millimeter-wave （MMW） squint indirect holographic method is presented, which is suitable for imaging with a large field-of-view. The proposed system employs the squint operation mode to remove the background and twin- image interferences, which achieves a similar effect to off-axis holography but leaves out the large-aperture quasi-optical component. The translational scanning manner enables a large field of view and ensures the image uniformity, which is difficult to realize in off-axis holography. In addition, a corresponding imaging algorithm for the presented scheme is developed to reconstruct the image from the recorded hologram. Some imaging results on typical objects, obtained with electromagnetic simulation, demonstrate good performance of the imaging scheme and validate the effectiveness of the image reconstruction algorithm.     

熔石英后表面坑点型划痕对光场调制的近场模拟

建立了坑点型划痕的旋转抛物面模型, 用三维时域有限差分方法研究了熔石英后表面坑点型划痕随深度、 宽度、 间距以及酸蚀量变化对波长λ =355 nm入射激光的调制.研究表明, 这类划痕调制最强区位于相邻两坑点的连接区, 且越靠近表面调制越强.当其宽深比为2.0---3.5、 坑点间距约为坑点宽度的1/2时, 可获得最大光场调制, 最大光强增强因子(LIEF)为11.53; 当坑点间距大于坑点宽度时, 其调制大为减弱, 相当于单坑的场调制.对宽为60δ (δ =λ/12), 深和间距均为30δ的坑点型划痕进行刻蚀模拟, 刻蚀过程中最大LIEF为11.0, 当间距小于300 nm时, 相邻坑点由于衍射形成场贯通.