"2011-12-31+01:00"^^ . . "0"^^ . . . "1466"^^ . "cyclin-depedent kinases; metalloproteins; biological activity; antitumour activity; DFT; quantum chemistry; purine; transition metal; spectroscopy"@en . . . "2009-01-01+01:00"^^ . . "1466"^^ . "Cytokinins and cyclin-dependent kinases inhibitors are physiologically active compounds that influence processes of the cell cycle regulation. This effect can be strongly increased by coordination of their molecules to ions of suitable transition metals. The explanation and modification of such activity require deep knowledge of molecular structure, its stability and distribution of electron density. Unfortunately, chemical character of complex compounds makes difficult to obtain correct insight into these properties by standard methods of structural analysis. Theoretical chemistry give us an alternative way that enable calculating of large range of molecular properties, and enable interpretation of experimental observations. The project offered is focused on testing and optimization of approaches that will be able to determine the correct structure as well as other properties of complexes. Obtained results will be then use for a rational design of new compounds with specific effects."@en . "Structure, stability and spectral properties of transition metals complexes with cytokinines and inhibitors of cyclin-dependent kinases: A Molecular modelling"@en . . "1"^^ . "Modelov\u00E1n\u00ED struktury, stability a spektr\u00E1ln\u00EDch vlastnost\u00ED komplex\u016F p\u0159echodn\u00FDch kov\u016F s cytokininy a inhibitory cyklin-dependentn\u00EDch kin\u00E1z"@cs . "2"^^ . "0"^^ . . . "2"^^ . "Cytokininy a CDK inhibitory jsou fyziologicky aktivn\u00EDmi l\u00E1tkami ovliv\u0148uj\u00EDc\u00ED procesy souvisej\u00EDc\u00ED s regulac\u00ED bun\u011B\u010Dn\u00E9ho cyklu a bun\u011B\u010Dn\u00E9ho d\u011Blen\u00ED. Koordinace molekul t\u011Bchto slou\u010Denin na ionty p\u0159echodn\u00FDch kov\u016F m\u016F\u017Ee v\u00E9st k dal\u0161\u00EDmu zlep\u0161en\u00ED jejich fyziologick\u00FDch \u00FA\u010Dink\u016F. K pochopen\u00ED mechanismu p\u016Fsoben\u00ED t\u011Bchto komplex\u016F je nezbytn\u00E9 z\u00EDskat p\u0159esn\u00E9 informace o jejich struktu\u0159e, stabilit\u011B a elektronov\u00E9 distribuci. Vzhledem k jejich chemick\u00E9m charakteru je v\u0161ak experiment\u00E1ln\u011B nesnadn\u00E9 z\u00EDskat na tyto vlastnosti kvalitn\u00ED n\u00E1hled. Teoretick\u00E1 chemie p\u0159edstavuje optim\u00E1ln\u00ED alternativu experiment\u00E1ln\u00EDch p\u0159\u00EDstup\u016F, kter\u00E1 umo\u017E\u0148uje modelovat fyzik\u00E1ln\u011B chemick\u00E9 projevy molekul a doplnit \u010Di interpretovat nap\u0159\u00EDklad spektroskopick\u00E1 pozorov\u00E1n\u00ED. Navrhovan\u00FD projekt je zam\u011B\u0159en na nalezen\u00ED a optimalizaci metod teoretick\u00E9 chemie, kter\u00E9 umo\u017En\u00ED jednozna\u010Dn\u011B ur\u010Dit strukturu komplexu a s n\u00ED souvisej\u00EDc\u00ED vlastnosti. Z\u00EDskan\u00FDch znalost\u00ED bude n\u00E1sledn\u011B vyu\u017Eito pro racion\u00E1ln\u00ED n\u00E1vrh nov\u00FDch slou\u010Denin se specifick\u00FDmi vlastnostmi."@cs . .