【摘要】 本文以多聚α-甘氨酸为例,通过Monte Carlo(MC)模拟得到相应的水溶液结构.然后再使用:1.互洽场点电荷(MCF)水模型;2.部分互洽场点电荷与最近程真实水的混合模型,得到两个多聚α-甘氨酸的水壳模型结构,进而使用从头计算的晶体轨道法(ab initio CO)研究这两个水壳模型对多聚α-甘氨酸能带结构的影响,用以分析互洽场方法的可靠性.研究结果表明两个模型所导致的多聚α-甘氨酸的禁带宽度、价带宽度和导带宽度上的最大差异仅为0.04电子伏(约为0.9千卡/克分子).这说明互洽场方法在研究环境对蛋白质能带结构影响时是相当精确的.更多还原

【Abstract】 After the solvent structure of α-poryglycine has been obtained from Monte Carlo simulation, two solvation shell models have been chosen.The first is the point charge model from Mutually consistent field (MCF) method, The second is the mixed model of partial real water and partial MCF point charges. Then, ab initio CO method has been used to study the effect of two solvation shell models on the α-polyglycine energy band structure. The motivation of this work is to inspect reliability of the MCF method. The results show that the maximum difference of the band widths and band gap from the two models is only 0.04ev (about 0.9 kcal/mol). That indicates MCF method is quite accurate for studying the effect of the water on the energy band structure of protein. Institute of Zoology, Academia Sinica, Kunming更多还原