靶向抑制DNA拓扑异构酶的抗肿瘤药物研究

DNA拓扑异构酶是真核细胞和原核细胞中的一种基本酶,广泛存在于细胞核中,对DNA的转录、复制以及基因表达过程中的DNA拓扑结构的改变起着重要的作用。研究发现DNA拓扑异构酶在肿瘤组织中高度表达,许多抗肿瘤药物的作用机制与抑制拓扑异构酶有关,目前拓扑异构酶已成为筛选抗肿瘤药物的重要靶点。     

应用理论化学方法预测有机分子的标准摩尔生成焓

介绍一个针对高年级本科生开设的计算化学创新性实验,采用高斯理论计算一系列有机小分子的构型和热化学性质,并通过原子化反应法计算其标准摩尔生成焓.该实验可让学生初步掌握相关计算软件的使用,了解不同计算方法的适用范围,认识理论与实验相结合的实践途径.     

A Dinuclear Cu(Ⅱ)-based Coordination Framework with Two-fold Interpenetrated 3D pcu Topology Displaying Catalytic Activity

A new Cu(Ⅱ) coordination polymer, [Cu2(mip)2(bmix)]n(bmix = 1,4-bis(2-methylimidazole-1-ylmethyl)benzene, H2 mip = 5-methylisophthalic acid), has been hydrothermally synthesized and characterized by elemental analyses, IR, TGA and single-crystal X-ray diffraction. The title compound belongs to the triclinic system, space group P1 with a = 9.435(5), b = 12.241(6), c = 13.666(6), β = 94.396(8)o, V = 1565.5(13) 3, Z = 2, C34H30Cu2N4O8, Mr = 749.70, Dc = 1.590 g/cm3, μ = 1.419 mm-1 and F(000) = 768. The title metal-organic coordination polymer exhibits the first two-fold interpenetrated pcu topological structure assembled by two types of dinuclear copper(Ⅱ) clusters and a flexible bis(imidazole)-based ligand. In addition, the fluorescence and catalytic performances of the complex for the degradation of Congo red azo dye in Fenton-like process were presented.     

Synthesis and Characterization of a Two-dimensional Cadmium(Ⅱ) Metal Organic Framework with Fes Topology

A new Cd(Ⅱ) coordination polymer, {[Cd(Hnbta)(L)]·H2O}n(L = 1,4-bis(5,6-dimethylbenzimidazol-1-yl)butane), H3nbta= 5-nitrobenzene-1,2,3-tricarboxylic acid), has been hydro-thermally synthesized and characterized by elemental analyses, IR, XRPD, and single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21/n with a = 17.3056(13), b = 11.0114(9), c = 17.7484(14) A, β = 117.3640(10)o, V = 3003.7(4) A3, Z = 4, C31H31CdN5O9, Mr = 730.01, Dc = 1.614 g/cm3, μ = 0.792 mm-1 and F(000) = 1488. The cadmium(Ⅱ) ions are bridged by Hnbta2- to generate a two-dimensional metal organic framework with fes topology. In addition, the thermal stability and fluorescence properties of the complex were also studied.     

pH-Sensitive Wettability Induced by Topologicaland Chemical Transition on the Self AssembledSurface of Block Copolymer简

pH-sensitive wettability of polystyrene-b-poly（4-vinylpyridine） （PS-b-P4VP） self assembled films, exhibiting superoleophobicity under water and hydrophilicity at low pH value, and oleophobicity under water and hydrophobicity at neutral condition, has been realized. The wettability properties resulted from the surface topological and chemical transition, which were confirmed by in situ AFM measurements under water at different pH. At low pH, P4VP chains, which were confined in the hexagonal-packed nanodomains, got protonated into a swollen state, while at high pH, P4VP chains were deprotonated into a collapsed state. The reversible protonation/deprotonation procedure on the molecular scale leads to surface topological and chemical transition, thereby pH-sensitive wettability.     

磺酰脲类乙酰羟基酸合成酶抑制剂的拓扑物比较分子力场分析

磺酰脲类除草剂是一类高选择性、广谱、低毒的化合物,在世界范围内得到了广泛的应用。本文采用拓扑物比较分子力场分析(Topomer-CoMFA)对75个磺酰脲类化合物与植物源野生型拟南芥AHAS酶的离体相互作用进行了三维定量构效关系研究,构建了Topomer CoMFA模型,该模型具有较强的预测能力(交叉验证相关系数q2为0.890,非交叉验证相关系数r2为0.967)。此模型对测试集的10个化合物的pKi值进行预测,其预测值与实际值基本一致。     

大气颗粒物中棕色碳的化学组成、来源和生成机制

大气颗粒物中棕色碳(BrC)在近紫外波段具有强吸光性,并因其显著的气候效应被广泛关注。BrC组成、来源、演变和光学性质的不确定性是造成气候模型估算气溶胶辐射强迫不确定性的重要因素。本文综述了大气颗粒物中BrC的化学组成、来源和生成机制,聚焦分子水平上BrC组成、二次生成机制和吸光间的关联。大气颗粒物中BrC的主要类别包括有机溶剂(甲醇)提取的碳质组分、水溶性有机碳及类腐殖质; 分子水平上,硝基芳香烃和含氮杂环有机物是BrC的主要发色团。BrC的来源包括生物质等不完全燃烧一次排放和挥发性有机物氧化二次生成; 二次生成途径主要包括人为源芳香烃氧化生成硝基芳香烃等含氮组分、羰基化合物与铵/胺反应生成含氮杂环组分或低聚物。前体物和反应条件影响二次生成BrC的组成和吸光性质; BrC在大气传输过程中还会发生“光漂白”现象。在分子水平上识别和阐明BrC的发色团、二次生成机制及其演变过程是未来该领域的重点研究方向。     

基于拓扑优化和深度学习的新型结构生成方法

计算机辅助设计已广泛应用于结构计算和分析,但如何利用计算机智能生成最佳的新型结构还面临巨大挑战。针对这一问题,提出了一种基于拓扑优化和深度学习的新型结构智能生成方法。该方法首先通过结构拓扑优化分析获得不同参数下的优化结果制作训练集图片,并将训练集标签定义为相应的工况类型,然后应用最小二乘生成对抗网络(LSGAN)深度学习算法进行训练并生成大量的新型结构,最后建立评价指标和评估体系对生成的模型进行评价比较,根据需求选择最佳结构设计方案。结合一个铸钢支座节点底板设计的工程案例,详细阐述了上述方法的应用过程,并借助三维重构技术和增材制造技术实现结构模型的一体化制造。研究结果表明,基于拓扑优化和深度学习的新型结构智能生成方法不仅可以自动生成新的结构,而且可以进一步优化结构的材料用量和力学性能。     

Topological Aspects in an Interacting Mixture of a Charged and a Neutral Superfluid in Neutron Stars

By making use of the decomposition of U（1） gauge potential theory and the C-mapping method we discuss a mixture of interacting neutral and charged Bose condensates, which is supposed to be realized in the interior of neutron stars in the form of a coexistent neutron superfluid and protonie superconductor. We propose that this system possesses vortex line knotted solitons and the topological charges of vortex lines are characterized by the winding numbers of the C-mapping. Furthermore the spatial bifurcation of vortices is also discussed.