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  • Exploration of the reaction mechanism of various interactions between metallodrugs active in the anticancer treatment with models of DNA/RNA (nucleobases, nucleotides or oligonucleotides) and proteins (amino acids or short peptide sequences) represent the main goal of the project. Having explored thermodynamic and kinetic parameters of cisplatin activation, i.e. the hydration process of replacement chloroligands with water, reaction mechanism of other metal complexes will be explored. Quantum chemical tools based on the DFT and combined QM/MM techniques will be employed. This concerns the so called piano—stool ruthenium(II) complexes (there are two families of them) where some basic aspect of the adduct formation with biomolecules are still uncleared. We plan to explore several points of this interactions. The role of the size of arene ligands plays important role. Similarly, the interaction of tetrakisacetato-diaqua-dirhodium(II,II) complexes with DNA bases represents very complex and demandin (en)
  • Osvětlení reakčních mechanismů interakcí organokovových komplexů s modely DNK/RNK (nukleobázemi, nukleotidy a oligonukleotidy) a proteinů (aminokyselinovými postranními řetězci popř. krátkými peptidovými sekvencemi) pomocí metod kvantové chemie (cs)
Title
  • Teoretické výpočty interakcí a vlastností komplexů přechodných kovů s biomolekulami. (cs)
  • Theoretical calculations of the interaction and properties of the transition metal complexes with biomolecules. (en)
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  • computational simulations molecular structures quantum chemical calculations organometallic compounds (en)
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