Visualitza QFA_Articles per paraule clau "computational chemistry"

Ara mostrant els elements 1-3 d 3

    • openAccess   Computational Study of the Phosphoryl Donor Activity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate 

      Bordes, Isabel; García-Junceda, Eduardo; Sánchez Moreno, Israel; Castillo, Raquel; Moliner, Vicent Wiley (2017-10)
      Adenosine triphosphate (ATP) is the main biological phosphoryl donor required in many enzymes including dihydroxyacetone kinases (DHAKs) that convert dihydroxyacetone (Dha) into dihydroxyacetone phosphate (Dha-P), a key ...

    • openAccess   Diseño computacional de catalizadores biológicos 

      Martí Forés, Sergio; Moliner, Vicent; Andres, Juan; Roca, Maite; López Canut, Violeta; Silla, Estanislao; Tuñón, Iñaki; Bertrán, Juan Real Sociedad Española de Química (2011)
      Enzymes are a source of inspiration for the design of new and powerful industrial catalysts able to work, in principle, in mild conditions of pressure, temperature and solvents. The Transition State of the reaction is the ...

    • openAccess   Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach 

      Galmés, Miquel À; García-Junceda, Eduardo; Świderek, Katarzyna; Moliner, Vicent American Chemical Society (2020)
      Enzyme promiscuity attracts the interest of the industrial and academic sectors because of its application in the design of biocatalysts. The amidase activity of Candida antarctica lipase B (CALB) on two different substrates ...