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

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

Journal

Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285

Output data

Year: 2008, Volume: 57, Number: 2, Pages: 428-430 Pages count : 3 DOI: 10.1007/s11172-008-0067-y

Authors

Anikin N.A. ¹ , Mendkovich A.S. ¹ , Kuzminskiy M.B. ¹ , Andreev A.M. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991, Moscow, Russian Federation

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.

Anikin N.A. , Mendkovich A.S. , Kuzminskiy M.B. , Andreev A.M.
A method and program for mass quantum chemical calculations of protein—ligand docking complexes
Russian Chemical Bulletin. 2008. V.57. N2. P.428-430. DOI: 10.1007/s11172-008-0067-y WOS Scopus OpenAlex

Web of science:	WOS:000263155800030
Scopus:	2-s2.0-59849125662
OpenAlex:	W2043059379

DB	Citing
OpenAlex	4
Scopus	3
Web of science	4