| 摘要 |
A method and a computing device are provided, which carry out an analysis of a pi-pi interaction without performing a nonempirical molecular orbital calculation, when analyzing a biomolecule by a computer. In the computation method and the computing devices, when binding energy in the biomolecule is computed due to the noncovalent interaction, the magnitude of the pi-pi interaction between aromatic rings or between an aromatic ring and an a functional group is represented by a potential function in which a relative position including the direction of aromatic rings or of an aromatic ring and a functional group is a variable. |
