반경험적 모델계산에 의한 플라본과 플라본유도체의 물성계산

Atomic Charges of Flavone Derivatives by Semiempirical Model Calculation

For the prediction of atomic properties of some flavone derivatives, semiempirical quantum mechanical cal-culation was performed using the structures from the protein data bank. The structures were geometrically optimized in the framework of molecular mechanics and the atomic charges were calculated with the AM1 method. These virtual com-pounds with explicit atomic charges shall be used for the prediction of molecular interactions in the complex with various receptors, which are known as bioactive proteins. The results showed consistent values with partial atomic charges of con-stituents in protein, adopted in the main molecular mechanics forcefield.