Study on the Cloud-like Visualization Technique of Protein Molecular Orbitals by the Rejection Method

Abstract

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