异贝壳杉烯二萜的分子力学研究

以分子力学方法对一个新的异贝壳杉烯二萜进行了分子结构计算和构象分析。计算结果与光谱实验相符合。     

分子力学在构象分析中的应用

主要采用MM2对一元取代和二元取代环已烷的构象进行了定量分析.在优化构象下,计算得到的结果与传统观念不相符;因此提出了前优化构象模型法,在前优化构象下的计算结果与传统观念完全一致.所以,可把前优化构象法应用于有机分子的构象分析中.     

紫外导数光谱在蛋白质溶液构象分析中的应用

介绍紫外导数光谱法，并通过紫外二阶导数光谱在蛋白质溶液构象分析中的几个应用实例，证明紫外导数光谱是进行蛋白质溶液构象分析的最新方法之一。     

端粒G-四链体结合酞菁分子的分子模拟研究

为揭示负电性稳定剂与人端粒G-四链体的作用机制,采用分子对接和分子动力学方法对新型负电性四磺酸酞菁分子(anionic phthalocyanine 3,4′,4″,4?-tetrasulfonic acid)和人端粒平行构象G-四链体进行了系统研究.构象分析发现,酞菁分子能够单独或同时稳定结合于G-四链体的顶层和底层...     

环己烷及其衍生物的构象分析

构象分析就是用化合物的基态、过渡状态和激发态的构象来分析化合物的物理性质和化学性质。它所包括的内容十分广泛,如化合物的稳定性、反应活性以及对反应历程的讨论等等。本文只讨论环己烷及其衍生物的构象分析,这在理论和实践上都是重要的。环己烷及其衍生物的许多化学反应都要经过构象分析来确定其主产物,下面仅就几类重要的化学反应进行讨论:     

消除反应的立体化学

本文应用构象分析讨论消除反应的立体化学,并给出满意的解释。     

乙酰胆碱结构含磷类似物的定量构效关系的最大重叠布居研究

在前文中,我们初步提出了一个涉及农药分子整体结构的新型定量构效关系的抽象表达式。为了具体运用该式,我们首先优化了乙酰胆碱分子的几何构型,并对一些生物活性很好的与乙酰胆碱分子结构特征相似的有机磷酸酯分子进行了构象分析和部分电荷分布计算,从而定性说明了个别分子的抗胆碱酯酶活性。本文运用前文构象分析所得到的分子几何构型,进行全面的最大重叠布居原理的计算,求出各分子中每个原子的净电荷(其中求     

立体化学史上两次大的突破

本文试图阐述立体化学史上两次大的突破，即１８７４年范霍夫的碳四面体学说及１９５０年巴顿的构象分析产生的背景、过程、其中发生的理论斗争以及对立体化学的巨大理论意义，借以探讨立体化学发展的规律性。     

修饰Cu,Zn超氧化物歧化酶的分子动力学模拟

使用分子力学和分子动力学方法建造并优化月桂酸修饰Ｃｕ，Ｚｎ超氧化物歧化酶的结构，优化结构与晶体结构数据之间骨架均方根偏差０．１７０ｎｍ。并在溶剂存在的条件下，对修饰酶进行了分子动力学模拟和构象分析，讨论了其结构与性能的关系，认为月桂酸修饰链无序性带来的熵效应是提高修饰酶稳定性的主要原因。     

中国软珊瑚化学成分的研究(二十)——软珊瑚中的神经酸胺

从中国南海采集的幼纯短指软珊瑚、螺旋短指软珊瑚中首次分离到一个新的神经酰胺Sinumeramide(1),利用波谱方法推导其结构;同时还通过臭氧化反应以及氘硼化反应在双键上引入氘原子后的质谱分析确定其双键的位置;应用核磁共振谱及构象分析确定1的赤型构型。此外,从短指软珊瑚(未定种)中首次分离得N-乙酰二氢鞘氨醇。     

三元系硅酸盐熔体分子网络构象的高温拉曼光谱研究

采用高温拉曼光谱技术对硅酸盐三元系高温熔体的分子网络构象进行了研究。通过对熔体实时原位测定 ,获得了硅酸盐三元系高温熔体的分子网络的结构基元和构象在高温状态下的的蠕变过程 ,并观察到在熔点附近有一个突变。     

Molecular structure of r(GCG)d(TATACGC): a DNA--RNA hybrid helix joined to double helical DNA

The molecule r(GCG)d(TATACGC) is self-complementary and forms two DNA--RNA hybrid segments surrounding a central region of double helical DNA; its molecular structure has been solved by X-ray analysis. All three parts of the molecule adopt a conformation which is close to that seen in the 11-fold RNA double helix. The conformation of the ribonucleotides is partly determined by water molecules bridging between the ribose O2' hydroxyl group and cytosine O2. The hybrid-DNA duplex junction contains no structural discontinuities. However, the central DNA TATA sequence has some structural irregularities.     

PAMAM-S树状大分子的合成与荧光性质研究

在氮气保护、60℃的实验条件下,用水杨酸对聚酰胺-胺树状大分子末端修饰合成了树状大分子PAMAM-S.对其经过荧光分析,探讨PAMAM-S树状大分子的代数、pH值、浓度等影响其荧光强度和光致发光位置的变化.并进一步研究分子力学和动力学性质,结果表明低代PAMAM-S分子空间结构完全是舒展开的,无弯曲现象,分子具有刚性.     

Structural mechanism of plant aquaporin gating

Plants counteract fluctuations in water supply by regulating all aquaporins in the cell plasma membrane. Channel closure results either from the dephosphorylation of two conserved serine residues under conditions of drought stress, or from the protonation of a conserved histidine residue following a drop in cytoplasmic pH due to anoxia during flooding. Here we report the X-ray structure of the spinach plasma membrane aquaporin SoPIP2;1 in its closed conformation at 2.1 A resolution and in its open conformation at 3.9 A resolution, and molecular dynamics simulations of the initial events governing gating. In the closed conformation loop D caps the channel from the cytoplasm and thereby occludes the pore. In the open conformation loop D is displaced up to 16 A and this movement opens a hydrophobic gate blocking the channel entrance from the cytoplasm. These results reveal a molecular gating mechanism which appears conserved throughout all plant plasma membrane aquaporins.     

Thromboxane molecules do not adopt the prostaglandin hairpin conformation.

The hairpin conformational hypothesis has been proposed to rationalise much of the structure-activity and receptor-binding data which have accumulated for the prostaglandin (PG) hormones. The hairpin conformation, thought to be necessary for PG activity, requires that the alpha- and omega-chains of the molecule be extended and in parallel alignment, separated by a van der Waals contact distance for the full length of the chains, with the ends of the chains approximately 5.5 A apart. The similarity between the structures of the thromboxanes (TXs) and the PGs suggests that the profile of activity of TXs, like that of PGs, centres on subtle conformational variation of the hairpin geometry. Thromboxane B2 (TXB2) is a stable hydrolysis product of a highly reactive, short-lived intermediate, thromboxane A2 (TXA2), which is formed from the prostaglandin endoperoxide (PGH2) as indicated in Fig. 1. An examination of molecular models of TXA2 and TXB2 suggests that the structural differences between the ring moieties may have much less influence in altering the side-chain conformation of TXs than do substitutents on the relatively more flexible cyclopentane ring of a PG molecule. We report here the first diffraction analysis of a thromboxane structure and note that the molecular conformation is not hairpin shaped.     

分子序列告诉我们什么?——构象功能和进化

本文着重结合我们组的工作,从三方面对分子序列的理论研究进行了评述和展望。一是讨论了分子序列与空间构象的联系,二是讨论了在确定生物大分子空间构象的基础上,建立量子的构象动力学的问题,特别探讨了长时标(～10~(-9)秒)运动的可能机理及几种重要的运动形式,三是评述了从分子序列的统计分析出发,研究遗传语言进化问题的新近进展。     

Rational screenning in combinatorial peptide libraries of protein functional loop

Redesigning the sequences of protein loops is a frequent practice in protein design. Based on the new results of protein loop database analysis, a rational computer simulation strategy is proposed to obtain functional proteins, which exploits a fast and accurate program to calculate the protein loop conformation, and at the same time, combines molecular docking method with combinatorial chemistry strategy to screen the combinatorial peptide library of protein loops. A characteristic of this method is that it separates the conformation computation of backbone from that of side chain and incorporates side chain growth into the docking procedure and therefore greatly reduces the computation by converting the huge computation on explosive conformations to relatively small computation on limited canonical backbone structures and side chain growth. This method can be practically used in screening combinatorial peptide libraries of protein loops.     

用STM证实质粒pUC18DNA分子新构象的存在

用清高妥液法从大肠杆菌ＢＨ１０１细胞制备出的多拷贝质粒ＰＵＣ１８ＤＮＡ分子的构象具有复杂的多样性，我们在对其进行ＳＴＭ研究计，证实了一种不同于已知构象的新构象的存在。