反应耦合现象和现代热力学分类系统

现代热力学的一个重要推论———反应耦合现象 ,长期来没有得到很好的论证 ,还引发了长期的争论 ,严重地阻碍着热力学在现代科学中的应用和热力学自身的发展。本文以激活低压金刚石气相生长为例 ,为反应耦合现象提供了定量化的证明 ,相应地建立了包含非平衡相图新领域的现代热力学完整分类系统     

囊泡表面分子间通讯交流体系的构建: 利用受体的分子识别行为调控酶的活性

在人工双层膜囊泡表面, 构建了一个通过人工受体的分子识别行为控制酶反应活性的超分子体系. 体系以生物体细胞信号转导系统为模拟原型, 由作为受体的烷基胺、被受体识别的信号分子吡哆醛衍生物、乳酸脱氢酶、受体和酶之间的媒介物Cu^2＋以及作为体系载体的合成肽脂囊泡五个成分构成．通过UV-vis光谱法及动态光散射测定对体系进行了评价, 结果表明: 随着受体疏水参数增大, 其对信号分子的识别能力增强, 二者呈良好的线性关系; 通过信号分子与囊泡表面静电相互作用的研究表明信号分子具有选择性; 媒介物与信号分子–受体可形成化学计量比为1∶2的配合物, 其形成能力比媒介物与酶的结合能力更强．作为结论, 体系中烷基胺受体对磷酸吡哆醛信号分子的识别有效控制了处于囊泡表面的乳酸脱氢酶的活性．     

磷脂酶A2家族的功能性分类研究

采用“结合强度指纹图谱分析”方法, 通过对多重分子对接得到的作用强度数据进行聚类矩阵分析对蛋白质进行功能分类. 着重研究了磷脂酶A₂家族基于抑制剂作用强度的功能分类, 并且与基于序列的聚类结果进行比较, 成功地解决了序列比对方法不能处理的远源蛋白(cPLA₂)的分类问题.     

Synthesis, Structure Characterization, and Cu^2＋ Recognition of 3-{ [3- （Phenylsulfonamido） benzoyl ] methylidene } -3,4- dihydroquinoxaline-2 （1H） -one

IntroductionSubstituted diketo acid derivatives possess a varie-ty of biological properties, such as analgesic[1—3], anti-bacterial[4]as well as anti-inflammatory[3]. Very re-cently, the results of random screening of millions ofcompounds have shown that…     

超分子砌块间苯二酚杯芳烃的研究进展

间苯二酚杯芳烃是一类以间苯二酚为单元的杯芳烃, 作为新一代超分子砌块, 在分子催化、分子识别、超分子自组装、晶体工程和纳米材料等方面都获得了广泛的应用, 已成为当今化学研究的新热点. 综述了间苯二酚杯芳烃的功能化修饰及其应用新进展.     

手性锌卟啉对咪唑类客体分子识别的构象研究

Chiral recognition is an attractive subject in the area of host-guest chemistry. Conformation study is performed to understand chiral recognition of zinc(Ⅱ) porphyrin with imidazole derivatives on a molecular level. The molecular recognition of three novel chiral zinc porphyrin(1-3) with four types of imidazole derivatives was studied. The conformation searching of this host-guest system was studied by using simulated annealing method on the basis of Tripos force field. The different minimal energy conformation of imidazole combind with porphyrin was studied. The quantum chemistry calculation was performed to calculate the single-point energies of the host-guest system. The minimal energy conformation of ZnT(o-BocAla)APP (3)-Im showed that Im attaching from the single-side chain of the host had the reasonable configuration than that from the three-side chain. The former also had the lower energy than the latter. And the quantum chemistry calculation results of orbital energy, ΔE_L-H, and atomic net charge revealed the same way. The results illumate that combination oriention of the host-guest system is the single chain of the hosts.     

环糊精-六次甲基四胺超分子络合物电化学研究及应用

在0.05 mol/L KCl底液中,β-环糊精(β-CD)-六次甲基四胺超分子络合物在2.5次微分极谱仪上于-0.78V(vs.SCE)处产生吸附还原波,峰形对称且稳定,其峰电流与六次甲基四胺浓度在4.0×10-4-1.0×10～mol/L之间呈良好线性关系;检出限为1.5×10-4mol/L。应用该法测定了有机工业产品六次甲基四胺,并与传统方法进行了比较,结果令人满意。对超分子络合物电化学性质及分子识别机理进行了探讨。     

Ion Recognition and Analytical Application of a Fibroin Modified Electrode

A novel fibroin modified electrode with ion recognition was reported. The membrane with isoelectric point of pH 4.5, was modified on graphite and carbon fiber electrodes. The pH-responsive ion recognition of the modified electrode was investigated by use of some neurocompounds. The fibroin carbon fiber electrode has been used for in-vivo determination.     

基于5-芳基乙内酰脲类化合物的CoMFA和HQSAR研究

用CoMFA和HQSAR两种QSAR方法研究了50个乙内酰脲类分子的定量构效关系.本研究从构象搜索所得的低能结构出发构建化合物分子的构象, 建立CoMFA模型,并进行了全空间搜索. HQSAR本质上是一种二维的QSAR方法,与CoMFA方法相比,该方法在数据处理方面,比CoMFA方法快捷,并且可重复性好.两种方法均得到了较好分析结果, CoMFA的交叉验证相关系数q2 值为0.815, HQSAR的q2值为0.893.这些方程有力地说明了该类分子在(R,R)-N-3,5-dinitrobenzoyl-1,2-diamine型手性固定相上拆分过程中的影响因素,对今后类似拆分的实验研究提供了理论支持.