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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
- 1.0368063 - ÚOCHB 2012 RIV US eng J - Journal Article
Dobeš, Petr - Řezáč, Jan - Fanfrlík, Jindřich - Otyepka, M. - Hobza, Pavel
Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails.
Journal of Physical Chemistry B. Roč. 115, č. 26 (2011), s. 8581-8589. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512; GA ČR GAP208/11/0295
Grant - others:European Social Fund(XE) CZ.1.05/2.1.00/03.0058
Institutional research plan: CEZ:AV0Z40550506
Keywords : PM6-DH2X * halogen bonding * scoring
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.696, year: 2011
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.
Permanent Link: http://hdl.handle.net/11104/0006699
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