ListarQFA_Articles por tema "Catalysis"
Mostrando ítems 1-4 de 4
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Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase
American Chemical Society (2015-08)The role of protein motions in enzymatic catalysis is the subject of a hot scientific debate. We here propose the use of an explicit solvent coordinate to analyze the impact of environmental motions during the reaction ... -
Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
Royal Society of Chemistry (2009)Experimental studies have shown that the C–H oxidation of Ibuprofen and methylcyclohexane acetic acid can be carried out with high selectivities using [(terpy’)Mn(OH2)(μ-O)2Mn(OH2)(terpy’)]3+ as catalyst, where terpy’ is ... -
Role of Solvent on Nonenzymatic Peptide Bond Formation Mechanisms and Kinetic Isotope Effects
American Chemical Society (2013)Based on the hypothesis that similar mechanisms are involved in the peptide bond formation in aqueous solution and in the ribosome, the aminolysis of esters in aqueous solution has been the subject of numerous studies as ... -
Theoretical Study of the Phosphoryl Transfer Reaction from ATP to Dha Catalyzed by DhaK from Escherichia coli
American Chemical Society (2017-09)Protein kinases, representing one of the largest protein families involved in almost all aspects of cell life, have become one of the most important targets for the development of new drugs to be used in, for instance, ...