Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzyme
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/29747
comunitat-uji-handle3:10234/162758
comunitat-uji-handle4:
TESISMetadatos
Título
Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzymeAutoría
Director/a
Moliner Ibáñez, Vicente; Martí Forés, SergioPrograma de Doctorado
Programa de Doctorat en Química Teòrica i Modelització ComputacionalÓrgano responsable
Universitat Jaume I. Escola de DoctoratFecha de defensa
2022-01-26Descripción
Compendi d'articles, Doctorat internacional
Editor
Universitat Jaume IPalabras clave
Área de conocimiento
Páginas
208 p.;Resumen
The main objective of this dissertation was to investigate the structure-function relationship in different designed Retro-Aldolases, to understand not only their catalytic efficiency but to provide information to ... [+]
The main objective of this dissertation was to investigate the structure-function relationship in different designed Retro-Aldolases, to understand not only their catalytic efficiency but to provide information to design a new more efficient enzyme. In particular, the first step of the project was to investigate and analyze the reaction mechanism of two previously published de novo Retro-Aldolases (RA95.5-5 and RA95.5-8F) and one catalytic antibody (33F12). The free-energy landscape of the whole chemical process was explored through statistical methods with multiscale quantum mechanics / molecular mechanics (QM/MM) potentials, in terms of the PMF. The agreement between the theoretical predictions and the experimental data allowed to carry out deeper analysis, exploring the structural function and the interaction with the residues. The comparative analysis of the data generated from the computational simulations on the three protein scaffolds allowed to suggest a new variant of de novo Retro-Aldolase with a predicted higher catalytic efficiency. [-]
Derechos de acceso
L'accés als continguts d'aquesta tesi queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons: http://creativecommons.org/licenses/by-nc/4.0/
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess