Listar Programa de Doctorat en Química Teòrica i Modelització Computacional por título
Mostrando ítems 1-18 de 18
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A theoretical study on the mechanism of the oxidation of substrates by human aromatase enzyme (CYP19A1)
Universitat Jaume I (2016-07-22)The enzyme Cytochrome P450 aromatase plays an essential role in the biosynthesis of estrogens, and its inhibition is an important target for the development of drugs for the treatment of breast cancer. The main purpose of ... -
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 ...
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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 ...
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Computational Study on the Reactivity and Inhibition of Arginine Gingipain B, a Potential Target for the Treatment of Alzheimer's Disease
Universitat Jaume I (2023-01-27)Since its identification in 1901, by the German psychiatrist Alois Alzheimer, Alzheimer's disease has emerged as one of the greatest challenges in pharmaceutical research. In 2019, the cysteine protease RgpB was identified ...
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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, ...
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Electronic structure of quantum dots: response to the environment and externally applied fields
Universitat Jaume I (2016-09-06)En esta Tesis Doctoral se han estudiado teóricamente las propiedades electrónicas y ópticas de electrones y huecos confinados en puntos cuánticos semiconductores mediante el uso del método k·p dentro de las aproximaciones ...
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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, ...
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Estudios teóricos sobre la estructura y reactividad química de complejos de molibdeno. Importancia del cruzamiento entre estados electrónicos
Universitat Jaume I (2010-07-19)El estudio de la Química de compuestos de Mo esta adquiriendo una gran relevancia debido a su importancia en catalizadores biológicos e industriales. En este sentido, la presente Tesis Doctoral versa sobre el estudio ...
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Inhibition studies on the human 20S proteasome: molecular insights from a computational approach
Universitat Jaume I (2022-02-01)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 as a drug. But ...
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Integración del Hamiltoniano K·P en Simetria Axial
Universitat Jaume I (2005-03-15)Aquesta tesi mostra un mètode eficient per integrar numèricament una hamiltoniana k·p per heteroestructures semiconductores zero-dimensionals (punts quàntics). S'ofereixen nombrosos exemples d'aplicació en punts quàntics ...
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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 ...
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Molecular insights into the promiscuity of serine hydrolases. Towards a computationally guided protocol for the redesign of enzymes
Universitat Jaume I (2022-01-20)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 enzymes kinetics. ...
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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. ...
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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 ...
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Reactividad Química a Dos Estados: Algunos Ejemplos en Química Orgánica, Inorgánica y Organometálica
Universitat Jaume I (2011-04-12)A variety of chemical phenomena are governed by transitions at crossing points of potential energy surfaces of electronic states with different spin multiplicities, if not directly, but indirectly in the midst of the ...
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Theoretical modelling of electrons and holes in semiconductor nanostructures
Universitat Jaume I (2010-10-22)En esta tesis se utiliza la aproximación de masa efectiva y función envolvente para estudiar teóricamente las propiedades optoelectrónicas de una gran variedad de nanoestructuras semiconductoras, muchas de las cuales son ...
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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 ...
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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, ...
