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  • (1) Finding new information about structure, dynamics and function of small RNA molecules (e.g. RNA aptamers, riboswitches) by applying methods of computational chemistry in close collaboration with experts from CU Boulder (e.g. experimentalist Mike Yarus and bioinformatist Rob Knight). (2) Characterization of binding sites (example: tryptophan aptamer) and design of new, fully functional structures. (3) Characterization of free and bound form of riboswitches and the conformational changes caused by ligand binding (example: SAM riboswitch). (en)
  • (1) Získání nových poznatků o struktuře, dynamice a funkci RNA molekul pomocí molekulového modelování. (2) Charakterizace vazebného místa v RNA aptamerech, např. tryptophan aptameru. Design a příprava nových plně funkčních aptamerů.
Title
  • Theoretical investigation of RNA structure, dynamics and function and their relationship. (en)
  • Teoretické studium struktury, dynamiky a funkce RNA a jejich vzájemných vztahů
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  • ME09019
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  • RNA aptamers; riboswitches; molecular machines and switches; computer simulations; molecular dynamics (en)
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  • V roce 2012 jsme pokračovali ve studiu RNA aptamerů, konkrétně v modelování TRP a HIS aptamerů. Navrženou strukturu komplexu ligand:aptamer a vypočtené vazebné konstanty jsme následně porovnali s experimentálními údaji. Zahájili jsme také teoretické studium hammerhead ribozymu. Dosažené výsledky jsme prezentovali na mezinárodních konferencích a publikovali v časopise %22RNA%22. (cs)
  • In 2012, we continued to study the RNA aptamers. Namely, we performed molecular modeling of the TRP and HIS aptamers. The predicted ligand:aptamer complex structures and calculated binding affinities were then compared to experimental results. We also started the molecular modeling investigation of the hammerhead ribozyme. Results of this project were published in RNA and at conferencies. (en)
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  • computer simulations
  • molecular machines and switches
  • riboswitches
  • RNA aptamers
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