التفاصيل البيبلوغرافية
| العنوان: |
Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzyme |
| المؤلفون: |
De Raffele, Daria |
| المساهمون: |
University/Department: Universitat Jaume I. Escola de Doctorat |
| Thesis Advisors: |
Moliner Ibáñez, Vicente, Martí Forés, Sergio, Castillo Solsona, Raquel |
| المصدر: |
TDX (Tesis Doctorals en Xarxa) |
| بيانات النشر: |
Universitat Jaume I, 2022. |
| سنة النشر: |
2022 |
| وصف مادي: |
208 p. |
| مصطلحات موضوعية: |
Retro-Aldolases, De novo, Mutation, Free-energy, Ciències naturals, químiques, físiques i matemàtiques |
| الوصف: |
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. |
| Description (Translated): |
Programa de Doctorat en Química Teòrica i Modelització Computacional |
| نوع الوثيقة: |
Dissertation/Thesis |
| وصف الملف: |
application/pdf |
| اللغة: |
English |
| DOI: |
10.6035/14122.2022.709183 |
| URL الوصول: |
http://hdl.handle.net/10803/673543 |
| Rights: |
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/ |
| رقم الانضمام: |
edstdx.10803.673543 |
| قاعدة البيانات: |
TDX |