DEVELOPMENT OF POLARIZATION POTENTIAL OF NUCLEIC ACID

开发了大规模分子极化单电子势优化方法（POPFIT）程序，确定了核酸分子的极化模型势参数。使用的模型分子是包括三个片段（pCpCpC和pGpGpG）的胞嘧啶核苷酸和鸟嘌呤核苷酸。极化模型势由静电、极化和Lennard-Jones三项组成。原子电荷和多中心极化率分别由静电势优化方法和极化单电子势优化方法确定。计算了模型分子与Na+的相互作用能，结果与量子力学计算（B3 LYP/6-31+G）结果吻合较好。

The program of polarized one-electron potential optimization method(POPFIT) for a large-scale molecule was developed, and the polarization model potential parameters of the nucleic acid were determined. The model molecules used are a cytosine nucleotide and a guanine nucleotide including three segments(pCpCpC and pGpGpG). The polarization model potential consists of three terms of electrostatic, polarization, and Lennard-Jones. Atomic charges and multicenter polarizabilities were determined by the electrostatic potential optimization method and by polarized one-electron potential optimization method, respectively. When the interaction energies between the model molecule and Na+were calculated, the quantum mechanical calculation(B3LYP/6-31+G) results were able to be reproduced excellently.