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

DOBEŠ, P., ŘEZÁČ, J., FANFRLÍK, J., OTYEPKA, M., HOBZA, P. 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. 2011, 115(26), 8581-8589. ISSN 1520-6106. E-ISSN 1520-5207. Dostupné z: doi: 10.1021/jp202149z