用INDO/2和INDO/CI方法，计算了系列给体-桥-受体(D-B-A)型C60吡咯/二茂铁(C60PY/Fc)的结构和电子光谱，计算结果和实验结果一致，在正确的光谱基础上，用INDO/CI-SOS公式计算了该系列分子的二阶非线性光学系数βijk，βμ。考察了分子电子结构对βμ影响的微观本质。

在AM1和ZINDO方法基础上，按完全态求和(SOS)公式编制了计算分子二阶非线性光学系数βijk和βμ的程序，研究了一系列新推拉型多环共轭分子的结构、光谱和二阶非线性光学系数β（-2ω，ω，ω）和β(0，0，0)。考察了分子共轭链长、分子骨架和给电子取代基对βμ的影响，并设计了具有最大βμ的新型非线性光学材料分子。

在ZINDO方法基础上，按完全态求和(SOS)公式编制了计算分子二阶非线性光学系数βijk，βμ的程序；研究了不对称二苯乙炔系列衍生物的结构和非线性光学性质；计算了不对称二苯乙炔系列衍生物的UV光谱，偶极矩，βμ，β0，μβ，μβ0，及激发态电荷转移；考察了分子共轭链长、给电子基团对βμ的影响。并对上述结果在微观上给予了解释。

Using density functional theory and ZINDO methods, the structures, molecular orbitals and electronic spectra of a series of spirobifluorenes were investigated, in which two identical push-pull type chromophores are connected via an insulating carbon. Based on the correct electronic spectra, according to the sum-over-states formula, the calculation program was devised and nonlinear third-order optical susceptibilities were calculated. The results show a good agreement between the calculation and experiment. The calculated nonlinear third-order susceptibility γ of the spirobifluorenes are about six times as large as those of the corresponding mono-fluorenes without an increase of λmax. Since electronic coupling between monomer units in the spirobifluorenes is negligible owing to symmetry, we attribute the large enhancement to the spiroconjugation. Thus, we conclude that derived spirobifluorenes will be a hopeful type of third-order nonlinear optical material from the standpoint of the high transparency and relatively large γ value.

Toxins have been important tools to characterize the structures and functions of K+ channels in recent years due to their unique blockage of the K+ current and other physiological functions to the K+ channels, especially the voltage-gated K+ channels. Knowledge of the interacting surfaces between the toxins and the channels has been accumulated both from biological explorations and theoretical simulations. It has been found that the electrostatic potentials act as the driving force for the recognition of the toxins with the channels, and the orientation of the toxins over the channels follows the direction of the dipole moment. The binding site is composed most of the conservative residues of the negatively charged rings of Asp/Glu and residues around the edge of the central pore. The selectivity mainly comes from the type and distribution of the positive charged residues, and the whole topologies of the toxins. Based on the molecular determinants of the complex formation, and taking advantage of the structure-based methodologies of molecular design, it is hopefully to develop new generation of lead compounds specifically binding with subtypes of K+ channels.