Crystal structure and molecular interactions of tropomyosin.

The three-dimensional structure of tropomyosin filaments has been determined by X-ray crystallography. The ends of the molecules were located by reference to the single pair of cysteine residues. Departures from the alpha-helical-coiled coil conformation may occur in localised domains along the molecule as well as at the overlapping ends.     

甲烷分子结构的对称性在形成分子轨道中的应用

本文通过两种途径形成甲烷的分子轨道,研究了对称性在分子轨道及杂化轨道的形成中起的重要作用,并得出两种方法形成甲烷分子轨道是一样的．     

The GTPase superfamily: conserved structure and molecular mechanism

GTPases are conserved molecular switches, built according to a common structural design. Rapidly accruing knowledge of individual GTPases--crystal structures, biochemical properties, or results of molecular genetic experiments--support and generate hypotheses relating structure to function in other members of the diverse family of GTPases.     

乙烯基功能化微孔SAPO-11分子筛的合成与结构表征

以乙烯基三乙氧基硅烷为唯一硅源,探讨各种反应条件对合成乙烯基功能化SAPO-11分子筛的影响.初始反应物摩尔比为Al2O3∶P2O5∶WD-20∶DPA∶H2O∶C2H5OH=1.0∶1.0∶0.75∶2.0∶30∶30,在弱酸性环境的水/醇水解体系下,200℃晶化72 h后可成功地合成出乙烯基功能化SAPO- 11分子筛.产物经XRD、TEM、FT-IR、TGA、XRF等表征分析,乙烯基基团已被成功引入到无机SAPO-11的骨架中.     

1,1,1-三甲胺基甲酰亚胺分子结构的量化计算

采用量子化学中的DFT/B3LYP和MP2方法研究了1,1,1-三甲胺基甲酰亚胺HC(＝O)N^-N⁺(CH₃)₃的分子结构,在计算得到的平衡几何构型基础上进行了分子轨道(MO)和自然键轨道(NBO)计算。通过几何构型全优化,发现该分子存在Z型(顺式)和E型(反式)2种异构体,2种异构体中都存在一个对称平面,胺基酰亚胺官能团C(＝O)N^-N⁺位于这个对称平面上。分子的几何结构参数及MO和NBO分析都表明在这2种异构体中,N^-的p轨道孤对电子都与羰基π键存在很强的共轭效应,Z型异构体中存在2个强度较弱的分子内氢键O…H—C。由分子总能量、离域π键的强度和H键可以表明Z型异构体比E型异构体更稳定。     

大豆磷脂的分析与检测

通过利用纸层析来检测大豆磷脂中的基团,运用薄层层析法对大豆磷脂的各个成分进行分析,并用红外光谱技术对磷脂样品进一步分析。结果表明:纸层析分析表明大豆磷脂水解后,内部含有胆碱、乙醇胺、肌醇和丝氨酸这4种基团,薄层层析检测和红外光谱均表明大豆磷脂中有溶血磷脂酰胆碱、鞘磷脂、磷脂酰胆碱和磷脂酰乙醇胺等。     

The crystal structure of diphtheria toxin.

The crystal structure of the diphtheria toxin dimer at 2.5 A resolution reveals a Y-shaped molecule of three domains. The catalytic domain, called fragment A, is of the alpha + beta type. Fragment B actually consists of two domains. The transmembrane domain consists of nine alpha-helices, two pairs of which are unusually apolar and may participate in pH-triggered membrane insertion and translocation. The receptor-binding domain is a flattened beta-barrel with a jelly-roll-like topology. Three distinct functions of the toxin, each carried out by a separate structural domain, can be useful in designing chimaeric proteins, such as immunotoxins, in which the receptor-binding domain is substituted with antibodies to target other cell types.     

The three-dimensional structure of tubulin protofilaments.

A three-dimensional image of tubulin protofilaments, reconstructed to 20 A resolution from electron micrographs of negatively stained zinc-induced sheets, has been used to generate an improved model for microtubule substructure. This model has been used to phase a reconstructed image from X-ray amplitudes, which is compatible with the electron microscope results.     

Facile synthesis of flake-like dihydrate zinc oxalate particles

Monodispersed dihydrated zinc oxalate(ZnC_2O_4·2H_2O) particles with characteristic morphology were synthesized by aging a mixed solution of zinc nitrate(Zn(NO_3)_2) and sodium oxalate(Na_2C_2O_4) in the presence of a citrate ligand, with an average flat size of approximately 10–15 μm. The important parameters, including the solution pH values and the concentration of the zinc ions and citrate ligand, were investigated using a series of experiments. It is verified that the citrate ligand significantly affects the morphology of zinc oxalate particles, probably via its multiple roles of chelating, dispersing, and selective absorption. Thermodynamic equilibrium of the distribution of zinc species in an aqueous solution of Zn(Ⅱ)-citrate-oxalate-H_2O was estimated to explain the experimental results and to clarify the size and morphological evolution mechanism of the precipitated particles.     

分子结构对羧酸酯亲核取代反应速率的定量影响规律

羧酸酯的亲核取代反应速率受羧酸酯的离去基团(LG)、非离去基团(NLG)和亲核试剂(Nu)结构的影响.从文献整理了大量结构多样的羧酸酯与各种亲核试剂发生亲核取代反应的表观二级速率常数kN,基于亲核取代反应机理,用非离去基团的极化效应指数PEI(NLG)和基团体积参数GVI(NLG),亲核试剂与离去基团的体积参数之比GVI(Nu)/GVI(LG),以及亲核试剂与离去基团共轭酸的p Ka之差(p Ka(Nu)-p Ka(LG))分别表征非离去基团、离去基团和亲核试剂的结构特征及亲核试剂与离去基团的相互竞争,并用上述参数对73组亲核取代反应的logkN建立多元线性回归模型,得到较好的结果.该模型所用参数简便,物理意义明确,为从分子结构特征定量估算羧酸酯亲核取代反应的速率提供了理论依据.