Browsing QFA_Articles by Keyword "catalytic antibodies"

Now showing items 1-2 of 2

    • openAccess   A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody 

      de Raffele, daria; Martí, Sergio; Moliner, Vicent The Royal Society of Chemistry (2021-04-26)
      The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction ...

    • closedAccess   Theoretical QM/MM studies of enzymatic pericyclic reactions 

      Martí Forés, Sergio; Andres, Juan; Moliner, Vicent; Silla, Estanislao; Tuñón, Iñaki; Bertrán, Juan International Association of Scientists in the Interdisciplinary Areas (2010-03)
      The chorismate to prephenate enzyme catalyzed reaction has been used in this review as the conduit to show different theoretical approaches that have been used over the years in our laboratory to explain its molecular ...