Listar por tema "Reaction mechanism"
Mostrando ítems 1-5 de 5
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Computational study on hydrolysis of Cefotaxime in gas phase and in aqueous solution
Wiley-Blackwell (2012)We are presenting a theoretical study of the hydrolysis of a β-lactam antibiotic in gas phase and in aqueous solution by means of hybrid quantum mechanics/molecular mechanics potentials. After exploring the potential energy ... -
Molecular mechanism of chorismate mutase activity of promiscuos MbtI
Springer (2010-06-15)Salicylate synthase from Mycobacterium tuberculosis, MbtI, initiates the biosynthesis of siderophores by converting chorismate to salicylate. Nevertheless, three more distinct activities for wild-type MbtI have been detected ... -
Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis
American Chemical Society (2014-07)In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization function ... -
Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase
ACS Publications (2015)In the past decade, L-Lactate Dehydrogenase (LDH) has become an extremely useful marker in both clinical diagnosis and in monitoring the course of many human diseases. It has been assumed since the 1980s that the full ... -
Solid-State Hosts Based on Fluorides with Europium: From the Crystal Structure toward the Optical Performance
Universitat Jaume I (2023-12-21)The present Doctoral Thesis is framed within the Solid State Chemistry and Materials Science, focusing on the formulation of host lattices based on yttrium fluorides for photoluminescence applications, and establishing ...