Construction of Asymmetrical Hexameric Biomimetic Motors with Continuous Single‐Directional Motion by Sequential Coordination

The significance of bionanomotors in nanotechnology is analogous to mechanical motors in daily life. Here the principle and approach for designing and constructing biomimetic nanomotors with continuous single‐directional motion are reported. This bionanomotor is composed of a dodecameric protein channel, a six‐pRNA ring, and an ATPase hexamer. Based on recent elucidations of the one‐way revolving mechanisms of the phi29 double‐stranded DNA (dsDNA) motor, various RNA and protein elements are designed and tested by single‐molecule imaging and biochemical assays, with which the motor with active components has been constructed. The motor motion direction is controlled by three operation elements: (1) Asymmetrical ATPase with ATP‐interacting domains for alternative DNA binding/pushing regulated by an arginine finger in a sequential action manner. The arginine finger bridges two adjacent ATPase subunits into a non‐covalent dimer, resulting in an asymmetrical hexameric complex containing one dimer and four monomers. (2) The dsDNA translocation channel as a one‐way valve. (3) The hexameric pRNA ring geared with left‐/right‐handed loops. Assessments of these constructs reveal that one inactive subunit of pRNA/ATPase is sufficient to completely block motor function (defined as K = 1), implying that these components work sequentially based on the principle of binomial distribution and Yang Hui's triangle.     

水杨醛亚胺前过渡金属烯烃聚合催化剂研究进展

水杨醛亚胺前过渡金属催化剂是由水杨醛亚胺配体和前过渡金属配位生成的一种性能优越、用途广泛的烯烃聚合催化剂。水杨醛亚胺配体具有易于通过有机合成手段引入不同取代基的特点,因此通过改变催化活性中心附近的空间位阻效应、电子效应及金属活性中心数量,可以实现对聚合活性、聚合产物及产物分布的调控。文中综述了水杨醛亚胺前过渡金属催化剂的开发现状,重点阐述了水杨醛亚胺前过渡金属催化剂的配体结构对催化性能的影响,涉及到高选择性乙烯三聚、乙烯/α-烯烃、乙烯/极性单体共聚、乙烯聚合生产超高分子量聚乙烯等众多烯烃聚合领域,为这类催化剂的深入研究及工业化应用提供参考。     

All‐Organic Dual Spin Valves with Well‐Resolved Four Resistive‐States

The formation of all‐organic dual spin valves (DSVs) with three organic spin‐selective layers, that is, spin‐injection, spin‐detection, and an additional spin‐filtering layer at the intermediate, is reported. As spin‐selective layers, manganese‐ and cobalt phthalocyanines, which are well‐known single‐molecule magnets, are used in their immobilized forms, so that all‐organic DSVs can be prefabricated for characterization. The three spin‐selective layers have provided four configurations with at most two spin‐flip interfaces enforcing spin‐flipping at the two nonmagnetic organic spacer layers, for which copper phthalocyanine is used. Since a couple of the four configurations have exhibited similar resistivities, the degeneracy in the resistive‐states is broken through asymmetric spin‐injection and spin‐detection layers and also through asymmetric thickness of the nonmagnetic spacer layers. When both the spin‐flip interfaces are made operative independently, a 2‐bit logic with four distinct resistive states can be achieved.     

Application of the independent molecule model to elucidate the dynamics of structure I methane hydrate: a second report

Two model systems of methane hydrate are constructed. One has a small cage surrounded by 12 large cages. The other has a large cage surrounded by four small cages and ten large cages. Three different H-bonding network patterns between waters are formed, and three random configurations of methane in each cage are chosen. A new method called the surface water fixed model is presented in which the energy minimum conformations for both model systems are preserved close to the X-ray crystallized structure. With normal mode analysis, we calculated frequencies of 2916.6 cm⁻¹ for a small cage at a centre, 2915.9 cm⁻¹ not at a centre, and 2911.7 cm⁻¹ for a large cage at a centre, and 2911.3 cm⁻¹ not at a centre. These frequencies are in moderate agreement with the corresponding Raman spectra, though not adequate. With our new method, however, it should be possible to improve agreement with the Raman spectra, if a model system vastly larger than the present model systems were constructed.     

嗜热菌Geobacillus Kaustophilus HTA426磷酸三酯酶在毕赤酵母GS115中的表达

将嗜热菌Geobacillus Kaustophilus HTA426中的磷酸三酯酶基因转入毕赤酵母GS115中,整合到染色体DNA基因组上,并进行诱导表达.SDS-PAGE和Western-blot试验结果显示,重组蛋白是一个分子量约为50KD的磷酸三酯酶二聚体.酶活检测证明重组蛋白具有较高的磷酸三酯酶活性,其最适温度为70℃,最适pH为10.0.     

C32C60C180、C60@C180富勒烯分子的压缩力学特性

采用Tersoff-Brenner势与L—J势的分子动力学方法，研究了双石墨层作用下C32、C60、C180以及C60@C180富勒烯分子的压缩力学特性。根据计算结果，讨论了几种富勒烯压缩过程中的变形、能量、压缩栽荷等的变化及其差异。研究表明，由于分子几何构形上的差异，压缩时，C180出现了明显的“塌陷”现象，“塌陷”过程中，能量及外载荷一度下降；几种富勒烯压缩时的能量吸收能力排序为：C32〉C60〉C60@C180〉C180，承载能力的排序为：C60@C180〉C180〉C60〉C32。     

有限差分法计算HF分子的振动能级和光谱

本文用有限差分法计算了HF分子的振动能级并且把计算的结果用切比雪夫法进行拟合得到了HF的光谱项,将所得结果与黄整等人的用时域有限差分法计算所的结果和实验值进行了比较。     

3DS MAX 5在分子离子结构和反应机理教学中的应用

介绍了运用3DS MAX 5制作分子和离子结构模型及其动画，以及用动画演示化学反应机理的方法。     

从氢原子质子化模型计算H2+的结构参数

对氢分子离子提出了氢原子质子化的结构模型，从微观时标和宏观时标分析了H2+中库仑吸引力和两核排斥力的动态平衡，认为氢原子畸变后的电子云在两核中点产生e/8的电荷重心时可以束缚住一个裸质子；据此推导出键长、键能及力常数的计算公式；使用原子单位分别获得Re=2 au，De=0.109 735 au，k=0.109 735 au，与实验测定值及Bishop最精确的计算值惊人地接近。