嵌入L-盐酸组氨酸单晶中的Cu2+离子的EPR研究

组氨酸铜络合物是构成铜蛋白的重要组份之一。研究组氨酸铜络合物中C_x²⁺ 离子的电子顺磁共振(EPR)波谱对了解铜蛋白所参与的许多重要的生理生化过程是很重要的。本文采用电子顺磁共振技术在4.2K研究了嵌入离子C_x²⁺的盐酸组氨酸晶体。C_u²⁺离子的电子顺磁共振波谱表明,C_x²⁺离子嵌入到L-盐酸组氨酸晶体中的位置与天然的L-组氨酸铜络合物中C_x²⁺离子处于完全不同的化学环境中。嵌入到L-盐酸组氨酸晶体的C_x²⁺离子的基态是一个Kramer双重态。应用实验测定的g张量主值计算了双重态的分子轨道系数,并由此计算得到铜原子的超精细偶合常数Acu。实验结果分析指出、半充满的d轨道是3dx2型轨道,并在Z轴方向有轴向的轻微压缩。单电子d轨道的次序:3d_x² > 3d_x²-y² > 3d_yz > 3d_xz > 3d_xy。C_u²⁺离子嵌入到L-盐酸组氨酸晶体中的位置具有一个畸变的六配位体环境,近似有D₂点群对称性。     

Determination of stress intensity factors by the finite element discretized symplectic method

When rewriting the governing equations in Hamiltonian form, analytical solutions in the form of symplectic series can be obtained by the method of separation of variable satisfying the crack face conditions. In theory, there exists sufficient number of coefficients of the symplectic series to satisfy any outer boundary conditions. In practice, the matrix relating the coefficients to the outer boundary conditions is ill-conditioned unless the boundary is very simple, e.g., circular. In this paper, a new two-level finite element method using the symplectic series as global functions while using the conventional finite element shape functions as local functions is developed. With the available classical finite elements and symplectic series, the main unknowns are no longer the nodal displacements but are the coefficients of the symplectic series. Since the first few coefficients are the stress intensity factors, post-processing is not required. A number of numerical examples as well as convergence studies are given.     

Synthesis of the molecular hybrid inspired by Largazole and Psammaplin A

One important class of HDAC (histone deacetylation enzymes) inhibitors is the sulfur-containing marine natural products with structural diversity. Inspired by two structurally distinguishing examples, Largazole and Psammaplin A, which possess macrocyclic depsipeptide and simple linear amide scaffold respectively, we designed one novel molecular hybrid by replacing the alkene moiety in Largazole with a semirigid amide bond. This hybrid compound has been synthesized from l-malic acid in 10 steps with an overall yield of 7%. The preliminary biological assays suggest that the replacement of trans olefin moiety with amide bond will lead to an unbeneficial effect on the inhibition against HDACs.     

Stokes流和理想流体轴对称问题的解析函数法

本文利用流函数解的完备性和共轭势函数的概念,导出了轴对称Stokes流和理想流体完备的速度和压力的解析函数表达式解.作为它的应用,我们求出关于球的缓慢绕流问题的解.     

锅炉用钢材强化规律的实验研究

通过对六种锅炉用钢材的实验研究,得到了材料屈服的一些特点,给出了在沿一定加载路径的拉压循环载荷作用下材料的强化规律,以及在拉伸和压缩时材料所表现出的不同性质。     

非光滑非凸多目标优化不动点方法

本文首次讨论了用不动点刻划的不可微多目标优化的最优性必要条件和充分条件，并研究了不动点算法求解此问题的方法及大范围收敛性．为不可微多目标优化研究提供了另一条新的途径．     

单原子离子溶剂化的研究 Ⅱ. 离子溶剂化吉布斯自由能的理论计算

本文采用单层结构模型的思想, 吸取Born模型的优点, 提出一种新的处理离子与第一溶剂化层溶剂分子间相互作用的方法。所得到的离子溶剂化吉布斯自由能的计算公式考虑了离子-溶剂相互作用能、离子内能和溶剂分子间相互作用能的贡献。对水、DMF和PC中各种类型的离子的计算与实验值符合得比较好。