Výsledky vyhledávání - "Martí Forés, Sergio"

Diseño computacional de catalizadores biológicos

Autor: Martí Forés, Sergio, Moliner, Vicent, Andres, Juan, Roca, Maite, López Canut, Violeta, Silla, Estanislao, Tuñón, Iñaki, Bertrán, Juan

Publikováno v: Repositori Universitat Jaume I
Universitat Jaume I

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 keystone to understand how e

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QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step

Autor: Kanaan Izquierdo, Natalia, Martí Forés, Sergio, Moliner, Vicent, Kohen, Amnon

Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate (H4folate), to form

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A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline

Autor: Moliner, Vicent, Nahum Alves, Cláudio, Lameira, Jerônimo, Martí Forés, Sergio, Kanaan Izquierdo, Natalia, Tuñón, Iñaki

Publikováno v: Repositori Universitat Jaume I
Universitat Jaume I

O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase) hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine residues of modified proteins. O-GlcNAc is present in many intracellular proteins and ap

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The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

Autor: Illingworth, C .J. R., Parkes, K. E., Snell, C. R., Martí Forés, Sergio, Moliner, Vicent, Reynolds, C. A.

Hybrid quantum mechanics / molecular mechanics (QM/MM) calculations provide a mechanism for studying enzyme catalysed reactions at the molecular level. Here, through applications on the chorismate to prephenate rearrangement within the enzyme chorism

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Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzyme

Autor: De Raffele, Daria

Publikováno v: TDX (Tesis Doctorals en Xarxa)
TDR. Tesis Doctorales en Red
Fundación Tecnalia Research & Innovation

Compendi d'articles, Doctorat internacional 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 informa

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Molecular insights into the promiscuity of serine hydrolases. Towards a computationally guided protocol for the redesign of enzymes

Autor: Galmés Ordinas, Miquel Àngel

Publikováno v: TDX (Tesis Doctorals en Xarxa)
TDR. Tesis Doctorales en Red
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Compendi d'articles, Doctorat internacional Two serine hydrolases, Candida antarctica Lipase B (CALB) and para-nitrobenzyl (Bs2) esterase from Bacillus subtilis, were used as a model to study enzyme promiscuity through QM/MM methods and experimental

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Inhibition studies on the human 20S proteasome: molecular insights from a computational approach

Autor: Serrano Aparicio, Natalia

Publikováno v: TDX (Tesis Doctorals en Xarxa)
TDR. Tesis Doctorales en Red
Universitat Autònoma de Barcelona

Compendi d'articles, Doctorat internacional The human 20S proteasome activity and malfunction has been related to numerous diseases and validated as a protein target for inhibition in the treatment of cancer, with three proteasome inhibitors approved

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