Abstract
In recent years, electronic states calculations of the whole proteins can be performed now. By the appearance of the supercomputer ‘K’, this method which requires the plenty of computational resource is shifting to a practical phase. In this situation, the visualizing method is indispensable to pull out direct and useful information from very large and complex all-electron wave function calculation results of proteins. In this study, the new visualizing method for analyzing correlation between protein structure and electronic structure was proposed. The validity of this method was investigated with two typical examples, and the significant features were found among these structures. The comprehensive analysis by using the supercomputer ‘K’ etc. will progress the production of such a new information database that will be useful for understanding of the electronic structure principle in proteins and the molecular design of new proteins.
