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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 ...
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 ...
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 ...
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 ...
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, ...
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 ...
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, ...
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 ...
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 ...