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。

The recognition of the scorpion toxin maurotoxin (MTX) by the voltage-gated potassium (Kv1) channels, Kv1.1, Kv1.2, and Kv1.3, has been studied by means of Brownian dynamics (BD) simulations. All of the 35 available structures of MTX in the Protein Data Bank (http: //www.rcsb.org/pdb) determined by nuclear magnetic resonance were considered during the simulations, which indicated that the conformation of MTX significantly affected both the recognition and the binding between MTX and the Kv1 channels. Comparing the top five highest-frequency structures of MTX binding to the Kv1 channels, we found that the Kv1.2 channel, with the highest docking frequencies and the lowest electrostatic interaction energies, was the most favorable for MTX binding, whereas Kv1.1 was intermediate, and Kv1.3 was the least favorable one. Among the 35 structures of MTX, the 10th structure docked into the binding site of the Kv1.2 channel with the highest probability and the most favorable electrostatic interactions. From the MTX-Kv1.2 binding model, we identified the critical residues for the recognition of these two proteins through triplet contact analyses. MTX locates around the extracellular mouth of the Kv1 channels, making contacts with its β-sheets. Lys23, a conserved amino acid in the scorpion toxins, protrudes into the pore of the Kv1.2 channel and forms two hydrogen bonds with the conserved residues Gly401(D) and Tyr400(C) and one hydrophobic contact with Gly401(C) of the Kv1.2 channel. The critical triplet contacts for recognition between MTX and the Kv1.2 channel are Lys23(MTX)-Asp402(C)(Kv1), Lys27(MTX)-Asp378(D)(Kv1), and Lys30(MTX)-Asp402(A)(Kv1). In addition, six hydrogen-bonding interactions are formed between residues Lys23, Lys27, Lys30, and Tyr32 of MTX and residues Gly401, Tyr400, Asp402, Asp378, and Thr406 of Kv1.2. Many of them are formed by side chains of residues of MTX and backbone atoms of the Kv1.2 channel. Five hydrophobic contacts exist between residues Pro20, Lys23, Lys30 and Tyr32 of MTX and residues Asp402, Val404, Gly401, and Arg377 of the Kv1.2 channel. The simulation results are in agreement with the previous molecular biology experiments and explain the binding phenomena between MTX and Kv1 channels at the molecular level. The consistency between the results of the BD simulations and the experimental data indicated that our three-dimensional model of the MTX-Kv1.2 channel complex is reasonable and can be used in additional biological studies, such as rational design of novel therapeutic agents blocking the voltage-gated channels and in mutagenesis studies in both the toxins and the Kv1 channels. In particular, both the BD simulations and the molecular mechanics refinements indicate that residue Asp378 of the Kv1.2 channel is critical for its recognition and binding functionality toward MTX. This phenomenon has not been appreciated in the previous mutagenesis experiments, indicating this might be a new clue for additional functional study of Kv1 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。

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.