A method and program for mass quantum chemical calculations of protein—ligand docking complexes

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...

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Bibliographic Details
Published in:Russian chemical bulletin 2008-02, Vol.57 (2), p.428-430
Main Authors: Anikin, N. A., Mendkovich, A. S., Kuzminskiy, M. B., Andreev, A. M.
Format: Article
Language:English
Subjects:
Brief Communications
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Inorganic Chemistry
Organic Chemistry
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Summary: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 .
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-008-0067-y