Browsing by Author "Mendizábal Emaldia, Fernando Javier"

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    • Designing boron and metal complexes for fluoride recognition: a computational perspective 
      Pereira Orenha, Renato; Peixoto, Leticia Bermudes; Caramori, Giovanni Finoto; Piotrowski, Mauricio Jeomar; Araujo Batista, Krys Elly de; Contreras García, Julia; Cárdenas Valencia, Carlos Alberto; Morgon, Nelson Henrique; Mendizábal Emaldia, Fernando Javier; Tame Parreira, Renato Luis (Royal Soc. Chemistry, 2021)
      Fluoride anions (F-) may have beneficial or harmful effects on the environment depending on their concentration. Here, we shed light on F- recognition by compounds containing boron, tellurium and antimony, which were ...
    • Exploration of the activation mechanism of the epigenetic regulator MLL3: A QM/MM study 
      Miranda Rojas, Sebastián; Blanco Esperguez, Kevin; Tuñón, Iñaki; Kästner, Johannes; Mendizábal Emaldia, Fernando Javier (MDPI, 2021)
      The mixed lineage leukemia 3 or MLL3 is the enzyme in charge of the writing of an epigenetic mark through the methylation of lysine 4 from the N-terminal domain of histone 3 and its deregulation has been related to several ...