微观作用力对肽自组装过程中结构演化的影响:分子模拟研究

本文通过全原子分子动力学研究了典型的自组装芳香二肽分子(z-FF)自组装过程的微观结构演化,探索了肽分子间以及肽分子与溶剂水分子的微观作用力在自组装各个阶段的作用.模拟结果显示,尽管π-π堆积作用占分子间作用能的比重不高,但其在自组装初期对分子聚集起到的驱动力的贡献大于非π-π堆积作用力.肽分子与溶剂水分子形成的氢键数量随着组装进程而减少,总体呈现去溶剂化效应,但同时伴随着多次再溶剂化过程.水化层中的水分子存在两种特殊的“水桥”形式,即“单分子水桥”和“水团簇水桥”,其在水化层水分子中占比在30%～70%之间涨落.水桥的涨落伴随着肽分子结构重排,在自组装各个阶段(相分离、成核、生长和纤维交联)起着重要作用.     

几种新的截集及其应用

本文从“邻域”和“重域”的观点出发引入了三种新的截集：下截集，下重截集和上重截集。我们给出这些截集的性质及相应的分解定理，表现定理和扩展原理，作为应用，我们讨论了两方面的内容；一是利用落影表现理论，将一个模糊集看作“重云”的落影，然后用下生截集和落影表现理论来定义模糊集的运算，得到了与“２”一致的结果。     

A Quasi-Interpolation Satisfying Quadratic Polynomial Reproduction with Radial Basis Functions

In this paper,a new quasi-interpolation with radial basis functions which satis- fies quadratic polynomial reproduction is constructed on the infinite set of equally spaced data.A new basis function is constructed by making convolution integral with a constructed spline and a given radial basis function.In particular,for twicely differ- entiable function the proposed method provides better approximation and also takes care of derivatives approximation.     

Synthesis and Characterization of Poly(ether imide)s Containing m-Methyl and Phthalazinone Moieties

Aromatic polyimides are distinguished for their excellent mechanical and thermal properties in many engineering fields1. However, aromatic polyimides are normally insoluble in common organic solvents, which restricts their applications in some fields. Many efforts have been taken to improve their solubility. Introducing bulky side groups and non-coplanar structure into polymers bone chains is a good way to obtain the polymers with excellent mechanical and thermal properties2. In this paper…     

An Efficient and Green Procedure for the Preparation of gem-Dicar- boxylates from Aldehydes Catalyzed by Fe_2(SO_4)_3·xH_2O

~~An Efficient and Green Procedure for the Preparation of gem-Dicar- boxylates from Aldehydes Catalyzed by Fe_2(SO_4)_3·xH_2O~~     

六硝基六氮杂三环十二烷的结构和性能——HEDM分子设计

用密度泛函理论B3LYP方法,在631G基组水平下设计和计算了高能量密度化合物六硝基六氮杂三环十二烷的结构和性质.由分子总能量、前线轨道能级和键集居数等电子结构参数,判别船式(α)比椅式(β)构象稳定.求得其IR谱频率和强度并作归属,报道了200～800K体系的热力学性质.基于理论计算密度和生成热,运用Kamlet公式预示了标题物的爆速和爆压,α构象的爆速和爆压分别为9.46km/s和41.74GPa,β构象则稍低些,分别为9.34km/s和40.02GPa.     

A New Quantum State

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Comparison of the Contributions of Tetrahydrofurfuryl Alcohol and PEG to a-Chymotrypsin Renaturation with High Performance Hydrophobic Interaction Chromatography

Theinvestigationofproteinrenaturation,orrefoldinghasbecomeaveryhotpointinbothliquidchromatography(LC)andlifesciencefields.Besidesusualdilutionanddialysismethods,manynewmethodsconcernproteinrenaturationhavebeenpresented,suchasreversemicelles1,chaperones2,polyethyleneglycol(PEG)3,surfactant4andantibodies5etc.Oneoftheauthorssuggestedhighperformancehydrophobicinter-actionchromatography(HPHIC)tobeanewtoolforproteinrenaturation6.Areviewonproteinrenaturationwithliquidchromatography(LC)wasrecentl…     

紫外光同步固化合成互穿聚合物网络研究

A new series of Interpenetrating polymer networks (IPN) was prepared by using both free radical and cationic photoinitiators simultaneously under ultraviolet radiation. The systems studied were castor oil based ure'thane acrylates (Network I) and epoxy resin (Network II) (UV-IPN). In order to compare the effect of different crosslinking operations, urethane-acrylate/ amine cured epoxy resin (AC-IPN) and urethane-acrylate/epoxy-acrylate conetwork (EA-CPN) systems were also synthesized and their dynamic mechanical and stress-strain properties were examined. The results show that UV-IPN exhibits only one Tan δ peak,while two Tan δ peaks can be seen in AC-IPN systems. This suggests that the former is much more compatible than the later.The stress at break was found to increase as epoxy resincomponent increased in both UV-IPN and AC-IPN,while appeared to decrease in EA-CPN as epoxy-acrylate increased.     

Study on the Synthesis of Metabolite of Clausenamide （CM1）

(-) Clausenamide (1) showed strong nootropic action, while its (+) antipode had no such an action. The content of CM1(2) in the metabolites of (-)1 is much higher than that of (+)11. For comparing the nootropic activity of enantiomers, (+) and (-) CM1 were synthesized. CM1 is the hydroxylated product of the N-methyl group of clausenamide. Oxidation of the C3-OH and C6-OH protected clausenamide to introduce the hydroxyl group into the methyl was tried but unsuccessful. Then de novo s…