基于弹性网络模型的蛋白质结构-功能关系

蛋白质结构-功能关系研究是结构生物学领域的热点问题之一,具有重要的理论和实际应用价值.弹性网络模型(elastic network model,ENM)是获取蛋白质结构本身固有动力学性质,进而揭示其生物学功能的有效方法,在蛋白质结构-功能关系研究中得到了广泛应用.简要介绍了ENM的基本原理及其在蛋白质结构-功能关系中的应用,主要包括蛋白质功能性运动分析和关键位点识别等.     

磷酸奥司他韦的拉曼光谱分析

为了提供磷酸奥司他韦药品拉曼检测参考需求,对磷酸奥司他韦的拉曼散射光谱进行了实验测量和理论分析。检测了磷酸奥司他韦标准化学对照品200~4000cm-1的自然拉曼光谱,通过构建磷酸奥司他韦分子空间结构,利用密度泛函（m06-2x/6-31++g**）方法优化结构计算获得的理论拉曼光谱。分析指认了200~3800cm-1区间特征频率的振动谱,为拉曼光谱技术在药品鉴定领域提供参考与应用。     

金属Al电子结构与热力学性质的第一性原理计算

针对金属Al的电子结构与热力学性质,采用基于密度泛函理论的第一性原理以及CASTEP软件进行了理论计算,得到了金属Al的平衡晶格常数、相关弹性系数、电子能带、态密度、声子谱、声子态密度以及相关热力学参数,并对计算结果进行了理论分析.结果表明,金属Al具有明显的导电特性与良好的塑性.金属Al具有3条声学支波色散曲线与一个声子态密度峰.随着温度的增加,熵、焓均增加,而自由能减少.热容量随着温度的增加而迅速增加,当温度达到500 K后,热容量几乎不变,所得结论与物理规律相符合.     

Organic additive implantation onto cement hydration products

In polymer modified cementitious materials, it is hard to set up a chemical connection between the added polymer and the cement moiety. In this study FS （functional silane） was adopted to form this connection as a bridge component which has the functional group forming bonds with polymer. To testify the connection between FS and cement moiety, Q2/Q1 ratio （Qx： intensity ratio） investigation was carried out by the means of quantitative solid state 29Si MAS NMR. The results show that the Q2/Q1 ratio has increased with the addition of FS which indicates that the silicon chain length has increased, and the quantity of silicon atoms at site of Q2, chain site, has enhanced, showing that the silicon atom of FS has connected to the silicon chain of cement moiety by the bond ＂-Si-O-Si-＂ formation.     

Theoretical Study on the C-H Activation in Decarbonylation of Acetaldehyde by NiL_2(L=SO_3CH_3) Using Density Functional Theory

Density functional theory calculations were carried out to explore the potential energy surface(PES) associated with the gas-phase reaction of Ni L2(L=SO3CH3) with acetone. The geometries and energies of the reactants, intermediates, products and transition states of the triplet ground potential energy surfaces of [Ni, O, C2, H4] were obtained at the B3LYP/6-311++G(d,p) levels in C,H,O atoms and B3LYP/ Lanl2 dz in Ni atom. It was found through our calculations that the decabonylation of acetaldehyde contains four steps including encounter complexation, C-C activation, aldehyde H-shift and nonreactive dissociation. The results revealed that C-C activation induced by Ni L2(L=SO3CH3) led to the decarbonylation of acetaldehyde.     

含氮、磷有机配体对(CdSe)_2量子点结构和电子性质的影响

使用密度泛函理论方法研究了量子点(CdSe)2与配体L(L=PH3、PH2Me、PHMe2、PMe3、NH3、NH2Me、NHMe2、NMe3)之间的相互作用及其产物的结构和性质。配体中的P或N原子与Cd原子上分别形成较强的Cd—P和Cd—N配位键,从而影响(CdSe)2的结构和电子性质。配体作用下,(CdSe)2的几何结构、电荷分布、轨道能级、吸收光谱等均发生变化,但2类配体的影响,尤其是甲基数目的影响,存在较大差异。     

多维度视角下的《黑人和美国梦》翻译述评

笔者近日翻译了美国黑人文学作品《黑人和美国梦》,在下文中,笔者将基于翻译的多维度视角,对自己的翻译文本做简要的评述。     

胺基咪唑功能离子液体［ NH2 e-mim ］［ BF4］的合成与制备

胺基咪唑功能离子液体在固定CO2方面具有独特的优势,但其合成制备步骤复杂,产率低,成本高等局限了它的广泛应用。采用两步合成法合成了1-（1-胺乙基）-3-甲基咪唑氟硼酸盐（[ NH2 e-mim][ BF4]）,通过核磁共振和红外光谱进行结构表征,并测定了其纯度及密度、黏度、表面张力、电导率等物理化学性质。实验表明：离子液体（简称IL）合成最佳工艺条件是原料配比n（3-溴丙胺氢溴酸盐）/n（ N-甲基咪唑）＝1．1,以乙醇为溶剂,在343 K下反应24 h,减压蒸馏提纯;合成物胺的含量均在0．9355 mol NH2/mol IL以上,纯度较高;红外光谱法和核磁共振氢谱分析表明合成了目标产物,298 K下合成的产物的物化性质与文献报道的相近。     

基于功能语境视角下的非物质文化遗产外宣归化异化翻译——以扬州大运河外宣翻译为例

非物质文化遗产的外宣翻译和国家当前提出的"文化走出去战略"不谋而合。归化异化翻译理论更适合于翻译中文化因素的处理已得到了翻译界的认可。文章以扬州大运河非物质文化遗产外宣翻译为研究对象,针对非遗外宣翻译的目的及特点,以功能语境理论为指导方针,以归化异化翻译为手段,来探讨非物质文化遗产的外宣翻译。     

Atomic layer deposition of GDC cathodic functional thin films for oxide ion incorporation enhancement

In this paper, we report successful fabrication of a gadolinia-doped ceria (GDC) thin film using atomic layer deposition (ALD) for improving the performance of solid oxide fuel cells (SOFCs). By varying the deposition conditions and adjusting the configuration of the ALD supercycle, the doping ratio of ALD GDC was controlled. The morphology, crystallinity, and chemical composition of ALD GDC thin films were analyzed. ALD GDC showed different surface chemistry, including oxidation states, at different doping ratios. The application of ALD GDC in a SOFC led to an output power density enhancement greater than 2.5 times. With an anodic aluminum oxide (AAO) porous support structure, an ALD GDC thin film SOFC (TF-SOFC) showed a high power density of 288.24 mW/cm² at an operating temperature of 450°C.