Diseño racional y computacional de oxidoreductasas para aplicaciones industriales y tecnológicas

• Autores: Gerard Santiago Morcillo
• Directores de la Tesis: Victor Guallar Tasies (dir. tes.), Fátima Lucas (dir. tes.), Jaime Rubio Martínez (tut. tes.)
• Lectura: En la Universitat de Barcelona ( España ) en 2019
• Idioma: español
• Tribunal Calificador de la Tesis: Miguel Alcalde Galeote (presid.), Carles Eduard Curutchet Barat (secret.), Roland Ludwig (voc.)
• Programa de doctorado: Programa de Doctorado en Química Teórica y Modelización Computacional/Theoretical Chemistry and Computational Modelling por la Universidad Autónoma de Madrid; la Universidad Complutense de Madrid; la Universidad de Barcelona; la Universidad de Cantabria; la Universidad de Extremadura; la Universidad de las Illes Balears; la Universidad de Murcia; la Universidad de Oviedo; la Universidad de Sevilla; la Universidad de Vigo; la Universidad del País Vasco/Euskal Herriko Unibertsitatea; la Universidad Jaume I de Castellón y la Universitat de València (Estudi General)
• Materias:
  • Física
    • Química física
      • Catálisis
    • Física del estado sólido
  • Química
    • Bioquímica
      • Enzimología
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• Resumen

  • The massive industrial production exploited by our society since the XIX century has growth at expenses of the planet. Environmental damages are already visible, and they urge us to find new and sustainable production ways. Among all contributors, this thesis is focused on enzymes and its potential application in industry. Enzymes are biomolecules capable of performing and speeding up chemical reactions. Their versatility makes them a perfect choice for green chemistry proposals, allowing the substitution of damaging process involving hard chemical compounds or heavy energy usage. The work done focus on the better understanding of enzymatic properties and behavior to improve them for industrial application, by applying state-of-the-art modeling techniques. This knowledge has allowed the development of a new classification method for substrate promiscuity, the Effective Volume, and the design of enhanced enzyme variants. In the enzyme engineering line, this thesis presents a mutant laccase obtained through computer-aided rational design, with an improved activity over arylamines, tailored explicitly for polyaniline production. Moreover, we introduce, for the first time in our knowledge, the concept of PluriZymes, an enzyme with two fully functional active sites: an original one and a “de novo” artificially added one.