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Browsing by Subject "Molecular modeling"

Now showing items 1-3 of 3

    • A practical guide to computational tools for engineering biocatalytic properties 

      Vega, Aitor; Planas, Antoni (Planas Sauter); Biarnés Fontal, Xevi (International Journal of Molecular Sciences 2025, 26(3), 980, 2025-02-01)
      The growing demand for efficient, selective, and stable enzymes has fueled advancements in computational enzyme engineering, a field that complements experimental methods to accelerate enzyme discovery. ...

    • Analysis of laccase‐like enzymes secreted by fungi isolatedfrom a cave in northern Spain 

      Fernández Remacha, Daniel; González Riancho, Candela; Lastra Osua, Miranda; González Arce, Aránzazu; Montánchez, Itxaso; García Lobo, Juan María; Estrada Tejedor, Roger; Kaberdin, Vladimir R. (Microbiology Open 2022, 11(2), e1279, 2022-04)
      Laccases belong to a family of multicopper enzymes able to oxidize a broad spectrum of organic compounds. Despite the well-known property of laccases to carry out bleaching and degradation of industrial ...

    • Screening of ionic liquids and deep eutectic solvents for physical CO2 absorption by soft-SAFT using key performance indicators 

      Llovell Ferret, Félix Lluís; Alkhatib, Ismail I.I.; Ferreira, Margarida L.; Albà, Carlos G.; Bahamon, Daniel; Pereiro, Ana B.; Araújo, João M.M.; Abu-Zahra, Mohammad R.M.; Vega, Lourdes F. (Journal of Chemical and Engineering Data. Vol. 65, n.12 (2020), p.5844-5861, 2020-10)
      The efficient screening of solvents for CO2 capture requires a reliable and robust equation of state to characterize and compare their thermophysical behavior for the desired application. In this work, ...