A method and program for mass quantum chemical calculations of protein—ligand docking complexes |
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| Authors: | N A Anikin A S Mendkovich M B Kuzminskiy A M Andreev |
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| Institution: | (1) N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991 Moscow, Russian Federation |
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| Abstract: | A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed.
The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations.
The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional
diagonalization procedure is at most 0.4 kcal mol−1.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008. |
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| Keywords: | docking complexes fast quantum chemical methods semiempirical methods protein— ligand complexes |
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