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Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

SYSNO ASEP	0368063
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails
Author(s)	Dobeš, Petr (UOCHB-X) Řezáč, Jan (UOCHB-X)_{RID, ORCID} Fanfrlík, Jindřich (UOCHB-X)_{RID, ORCID} Otyepka, M. (CZ) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	5
Source Title	Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106 Roč. 115, č. 26 (2011), s. 8581-8589
Number of pages	9 s.
Language	eng - English
Country	US - United States
Keywords	PM6-DH2X ; halogen bonding ; scoring
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GAP208/11/0295 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000292281200025
DOI	10.1021/jp202149z
Annotation	Complexes of CK2 protein kinase with halogenated inhibitors were investigated by means of the advanced semiempirical quantum mechanical PM6-DH2X method. The PM6-DH2X method provides reliable geometries of the CK2 protein kinase-inhibitor complexes that agree well with the X-ray crystal structures. When the Amber empirical potential is applied, this agreement becomes considerably worse. Similarly, the binding free energies determined by the PM6-DH2X SQM method are much closer to the experimental inhibition constants than those based on the Amber empirical potential.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2012

Number of the records: 1