Čeština
EnglishInteraction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: Correlated ab initio quantum-chemical, DFT and empirical calculations
Dobeš, Petr; Otyepka, M.; Strnad, Miroslav; Hobza, Pavel
CHEMISTRY - A EUROPEAN JOURNAL 12 [16]: 4297-4304, 2006
Klíčová slova: ab initio calculations; cyclin-dependent kinase; roscovitine
Abstrakt: The total stabilisation energy between roscovitine and cyclin-dependent kinase 2 (cdk2) is very large (66 kcal/mol) and orignates predominatly from dispersion energy. A few amino acid residues contribute significantly to the binding of roscovitine and cdk2, whereas many amino acids make a negligible contribution.
DOI:
Autoři z ÚEB: Miroslav Strnad
CHEMISTRY - A EUROPEAN JOURNAL 12 [16]: 4297-4304, 2006
Klíčová slova: ab initio calculations; cyclin-dependent kinase; roscovitine
Abstrakt: The total stabilisation energy between roscovitine and cyclin-dependent kinase 2 (cdk2) is very large (66 kcal/mol) and orignates predominatly from dispersion energy. A few amino acid residues contribute significantly to the binding of roscovitine and cdk2, whereas many amino acids make a negligible contribution.
DOI: