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。

(–)–Stepholidine (SPD), an active ingredient of the Chinese herb Stephania, is the first compound found to have dual function as a dopamine receptor D1 agonist and D2 antagonist. Insights into dynamical behaviors of D1 and D2 receptors and their interaction modes with SPD are crucial in understanding the structural and functional characteristics of dopamine receptors. In this study a computational approach, integrating protein structure prediction, automated molecular docking, and molecular dynamics simulations were employed to investigate the dual action mechanism of SPD on the D1 and D2 receptors, with the eventual aim to develop new drugs for treating diseases affecting the central nervous system such as schizophrenia. The dynamics simulations revealed the surface features of the electrostatic potentials and the conformational “open-closed” process of the binding entrances of two dopamine receptors. Potential binding conformations of D1 and D2 receptors were obtained, and the D1-SPD and D2-SPD complexes were generated, which are in good agreement with most of experimental data. The D1-SPD structure shows that the K-167_EL-2-E-302_EL-3 (EL-2: extracellular loop 2; EL-3: extracellular loop 3) salt bridge plays an important role for both the conformational change of the extracellular domain and the binding of SPD. Based on our modeling and simulations, we proposed a mechanism of the dual action of SPD and a subsequent signal transduction model. Further mutagenesis and biophysical experiments are needed to test and improve our proposed dual action mechanism of SPD and signal transduction model.

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.

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。