ListarPrograma de Doctorat en Química Teòrica i Modelització Computacional por tema "Química"
Mostrando ítems 1-4 de 4
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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 ... -
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 ... -
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, ...