Theoretical Study on Electronic States and Electron Transfer Process in Proteins Containing Some Pigments

在根据整个蛋白质的电子特性的情况下，我们开发了一个用于全电子计算蛋白质的密度功能（DF）理论程序。在这项研究中，我们完成了对小蛋白质和开发的系统的全电子计算，以检测蛋白质中的电子隧道机制。结果被归纳为以下结果：1。对我们的DF程序的并行控制已经实现，以使计算更快。“以对象为导向的技术是有用的，可以确保我们的程序安全和灵活的并行控制。工作站集群的并行控制效率超过了80%。我们已经将函数的线性依赖性添加到我们的DF程序中。We newly introduced the restricted open-shell Kohn Sham （ROKS） method and adopted to the calculation of 4 active centers of cytochrome c23-D2.4。我们通过使用Feynman's path integral方法改进了electron Tunneling calculations in protein的计算准确性。一种快速的算法来估计非本地交换相关潜力， BLYP，最初是开发的，并引入我们的DF程序。在Ru-modified细胞色素C中的电子转移路径在模型潜力下模拟，和3个主要路径被观察到。一些融合技术是最初开发的，用于处理小蛋白质的全电子计算。我们已经完成了BDS的全电子计算--我有43种保留蛋白质。这是用DF方法对蛋白质进行的第一个全电子计算。

In order to understand the electronic properties of whole proteins, we developed a density functional (DF) theory program for all-electron calculations of proteins. In this study, we achieved all-electron calculation of small protein and developed system to investigate electron tunneling mechanism in proteins. The results were summarized as follows :1. The parallel control of our DF program has been implemented to make calculations faster. The object oriented technology is useful to attain the safe and flexible parallel control of our program. The efficiency of parallel control with dozens of workstation clusters was over 80%.2. We added the function removing the linear dependence of calculations into our DF program.3. We newly introduced the restricted open-shell Kohn Sham (ROKS) method and adopted to the calculation of 4 active centers of cytochrome cィイD23ィエD2.4. We improved the computational accuracies of electron tunneling calculations in proteins by using Feynman's path integral method.5. The fast algorism to estimate non-local exchange-correlation potential, BLYP, was originally developed, and introduced into our DF program.6. The electron transfer pathways in Ru-modified cytochrome c were simulated under model potential, and 3 main pathways were observed.7. Some convergence techniques were originally developed for attaining the all-electron calculations of small proteins.8. We achieved all-electron calculation of BDS-I which is 43 residues proteins. This is the first all-electron calculation of protein with DF method.