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Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes
(Universitat Jaume I, 2017-09-28)
A theoretical study of the hydrolysis of a β-lactam antibiotic was carried out in gas phase at different levels of theory. Later, the reaction was studied in solution, describing the sub-set of atoms of the QM region with ...
Propiedades Optoelectrónicas de Nanocristales Semiconductores
(Universitat Jaume I, 2005-04-07)
Los métodos kp y tight-binding, que inicialmente fueron diseñados para predecir las propiedades del sólido extendido, han sido adaptados para describir las propiedades optoelectrónicas de nanoestructuras semiconductoras. ...
Avaliação teórica da atividade de formação de espécies reativas de oxigênio sobre fosfato de prata: efeito de morfologia e estrutura eletrônica.
(Universitat Jaume I, 2024-06-21)
This study explored the surface properties of silver phosphate (Ag3PO4) through density functional theory (DFT) simulations. It aimed to identify the morphology optimizing photocatalytic activity and investigate the influence ...
Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation
(Universitat Jaume I, 2021-12-22)
Bridging the gap between experimental and computational researchers by fostering close collaborations is mandatory for making a breakthrough in the investigation of materials. The combined forces of these two pillars, ...
Computational Studies of the Mechanism of Catalysis and Inhibition of Cysteine Proteases
(Universitat Jaume I, 2017-09-27)
Falcipain-2 and cruzain are cysteine proteases involve in Malaria and Chagas disease. Today, many aspects of both, inhibition mechanism and catalytic mechanism of these enzymes are unclear. Thus, it is crucial to improve ...
Theoretical Studies of the Catalytic Mechanism of the Dihydroxyacetone Kinase
(Universitat Jaume I, 2017-09-27)
Dihydroxyacetone kinases (DHAKs) catalyse the transfer of the phosphoryl group from adenosine triphosphate (ATP) to dihydroxyacetone (Dha) generating Dha phosphate (Dha-P), a very important specie for C-C bond formation ...
Understanding Acetylcholinesterase Inhibitors: Computational Modeling Approaches
(Universitat Jaume I, 2017-07-25)
La presente Tesis Doctoral constituye un estudio teórico sobre el proceso de inhibición de la acetilcolinesterasa por moléculas que bloquean el sitio activo de la proteína. Se han estudiado un conjunto de 44 inhibidores, ...
Estudio teórico del mecanismo antimalaria de la artemisinina y sus derivados
(Universitat Jaume I, 2011-07-28)
In the present PhD thesis, we report a complete theoretical study that thoroughly investigates several aspects of a complex biological system: the action of artemisinin and its derivatives against malaria. This study, ...
Modeling of proteins
(Universitat Jaume I, 2023-11-10)
In paper I the four proposed assumptions in the context of categorical variable mapping in protein classification problems: (1) translation, (2) permutation, (3) constant, and (4) eigenvalues were tested. The results suggest ...
Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzyme
(Universitat Jaume I, 2022-01-26)
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 ...