Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119765" target="_blank" >RIV/61989592:15310/11:33119765 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00368063
Result on the web
<a href="http://dx.doi.org/10.1021/jp202149z" target="_blank" >http://dx.doi.org/10.1021/jp202149z</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp202149z" target="_blank" >10.1021/jp202149z</a>
Alternative languages
Result language
angličtina
Original language name
Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
26
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
8581-8589
UT code for WoS article
000292281200025
EID of the result in the Scopus database
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