棄却法を用いたタンパク質分子軌道の雲状可視化法の研究

(SCCJ Annual Meeting 2018 Autumn Poster Award Article)

抄録

The new visualization technique of canonical molecule orbitals (MOs) was developed with the cloud-like model. The random position points according with MO distribution were generated by the rejection method. Quasi-isosurface indication was proposed and succeeded in representation of internal structure containing inclusion-type isosurface. Because this method also displays a wide range of MO values simultaneously, MO distribution can be observed with little loss of information. This method is useful for analyses in the complicated protein MOs.