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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	0368063
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) [610/61] Řezáč, Jan (UOCHB-X) [610/61]_{RID, ORCID} Fanfrlík, Jindřich (UOCHB-X) [610/61]_{RID, ORCID} Otyepka, M. (CZ) Hobza, Pavel (UOCHB-X) [610/61]_{RID, ORCID}
Source Title	Journal of Physical Chemistry B. Roč. 115, č. 26 (2011), s. 8581-8589. - : American Chemical Society
Document Type	Článek v odborném periodiku
Grant	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GAP208/11/0295 GA ČR - Czech Science Foundation (CSF)
	CZ.1.05/2.1.00/03.0058, XE - EU countries
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
Language	eng
Country	US
Keywords	PM6-DH2X * halogen bonding * scoring
Permanent Link	http://hdl.handle.net/11104/0006699

Number of the records: 1