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

In order to understand the electronic properties of whole proteins我们开发一个density functional (DF) theory program for all-electron calculations of proteins. Inthis study,我们achieved all-electron calculation of small protein and developed system to investigate electrontunneling mechanism in proteins. The results were summarized as follows:1. The parallel control ofour DF课程has been implemented to make calculations faster. The object oriented technology isuseful to attain the safe and flexible parallel control of our program. the efficiency of parallelcontrol with dozens of workstation clusters over 80%.2. We added the function removinglinear dependence of calculations into our DF program.3. We newly introduced the restrictedopen-shell Kohn Sham (ROKS) method and adopted to the calculation of 4 active centers of cytochromeD2.4. We improved the computational accuracies of electron tunneling calculations inproteins by using Feynman's path integral method.5. The fast algorism to estimate non-localexchange-correlation potential， BLYP， was原始开发，6. electron transfer pathways in Ru-modified cytochrome csimulated under model potential，7. Some convergence techniques for originally developedattaining the all-electron calculations of small proteins.8.我们achieved all-electron calculation of small proteinsBDS-I which is 43 residues proteins. This is the first all-electron calculation of protein with DFmethod。

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.