“铟硫得”——与尿酸的狭路相逢
李虹瑶, 刘友燕, 代璐微, 杨敏, 王琪慧
【大学化学】doi: 10.3866/PKU.DXHX202311104
尿酸是嘌呤在人体内代谢的最终产物,如果人们长期食用嘌呤含量高的食物或者不新鲜的各种肉类,使人体尿酸失衡,就容易导致血液中尿酸过高,引发一系列健康问题。本实验制备了一种新型Cd2In2S5纳米晶,将Cd2In2S5纳米晶与丝网印刷碳柔性电极结合,所得电极可用于尿酸检测。可通过检测尿酸含量来监测人体健康状况以及判断肉类新鲜程度。本实验创新性的将神奇的纳米材料走向市场,让中小学生、大学生、社会人群都能明白尿酸检测原理。实验所用材料便宜易得,操作简单,可实现尿酸的居家检测。
关键词: 监测人体健康, 尿酸检测, 科普, Cd2In2S5纳米晶, 判断肉类新鲜度
MolUNet++:自适应粒度式子结构与互作感知分子表示学习
徐凡丁, 杨志伟, 武思睿, 苏武, 王力卓, 孟德宇, 龙建刚
【物理化学学报】doi: 10.1016/j.actphy.2025.100209
分子表示学习是人工智能驱动药物研发中的关键任务。尽管图神经网络(GNN)在该领域已表现出优异性能并被广泛应用,但高效提取并显式解析官能团仍是一项挑战。为此,我们提出了MolUNet++模型,该模型通过分子边收缩池化(Molecular Edge Shrinkage Pooling,MESPool)实现分层子结构提取,利用嵌套式UNet框架进行多粒度特征融合,并结合子结构掩蔽解释器实现分子片段的定量分析。我们在分子性质预测、药物-药物相互作用(Drug-Drug Interaction,DDI)预测及药物-靶标相互作用(Drug-Target Interaction,DTI)预测等任务上对MolUNet++进行了评估。实验结果表明,MolUNet++不仅在预测性能上优于传统GNN模型,同时展现出显式、直观且符合化学逻辑的可解释性,为药物设计与优化领域的研究者提供了有价值的启示与工具。
关键词: 分子表示学习, 图神经网络, 结构识别, 自适应粒度
Green synthesis of MIL-101/Au composite particles and their sensitivity to Raman detection of thiram
Huihui LIU, Baichuan ZHAO, Chuanhui WANG, Zhi WANG, Congyun ZHANG
【无机化学学报】doi: 10.11862/CJIC.20240059
Metal-organic framework (MOF) MIL-101 and surface plasmon polariton (SPP) supported gold nanoparticles (Au NPs) hybrid systems were developed as a highly sensitive and reproducible surface-enhanced Raman scattering (SERS) detection platform, in which a green electrostatic self-assembly technology was adopted to construct the substrate. In an aqueous solution, the electronegativity of the particles can be used to prepare the composite substrate without any surface modifier. Due to the enrichment capacity of MIL-101 and the electromagnetic enhancement from Au NPs, the well-designed MIL-101/Au composites possessed ultrahigh sensitivity with the detection limit of Rhodamine 6G (R6G) as low as 10-10 mol·L-1. Meanwhile, the substrate exhibits high stability, excellent reproducibility, and recyclability. Additionally, the novel substrate can be explored for direct capture, and sensitively detect pesticide residues such as thiram.
关键词: MIL-101, Au nanoparticle, surface-enhanced Raman scattering, thiram

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