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KMID : 0370220170610040216
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Yakhak Hoeji
2017 Volume.61 No. 4 p.216 ~ p.221
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Atomic Charges of Flavone Derivatives by Semiempirical Model Calculation
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Park Kyung-Lae
Jang Ha-Young
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Abstract
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For the prediction of atomic properties of some flavone derivatives, semiempirical quantum mechanical calculation 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 compounds 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 constituents in protein, adopted in the main molecular mechanics forcefield.
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KEYWORD
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flavonoids, partial charge, semiempirical method, molecular mechanics
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