Listar por tema "Enzymes"
Mostrando ítems 1-9 de 9
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Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases
The Royal Society of Chemistry (2022-03-15)While there has been emerging interest in designing new enzymes to solve practical challenges, computer-based options to redesign catalytically active proteins are rather limited. Here, a rational QM/MM molecular dynamics ... -
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 ... -
On the relationship between thermal stability and catalytic power of enzymes
ACS Publications (2007-12-25)The possible relationship between the thermal stability and the catalytic power of enzymes is of great current interest. In particular, it has been suggested that thermophilic or hyperthermophilic ... -
Promiscuity in alkaline phosphatase superfamily: unraveling evolution through molecular simulations
American Chemical Society (2011-08)We here present a theoretical study of the alkaline hydrolysis of a phosphodiester (methyl p-nitrophenyl phosphate or MpNPP) in the active site of Escherichia coli alkaline phosphatase (AP), a monoesterase that also presents ... -
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
American Chemical Society (2009)Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate ... -
Síntesis de análogos nucleosídicos por desaminación biocatalítica
Universitat Jaume I (2023-01-19)En aquest treball s'ha produït un enzim de manera recombinant amb capacitat de desaminar una posició concreta d'un anàleg nucleosídic d'interés comercial. Aquest enzim ha estat caracteritzat i emprat en l'optimització d'una ... -
Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme
ACS (2016-03)Human aromatase (CYP19A1) aromatizes the androgens to form estrogens via a three-step oxidative process. The estrogens are necessary in humans, mainly in women, because of the role they play in sexual and reproductive ... -
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, ... -
Tuneable 3D printed bioreactors for transaminations under continuous-flow
Royal Society of Chemistry (2017-11-21)A method to efficiently immobilize enzymes on 3D printed continuous- fl ow devices is presented. Application of these chemically modi fi ed devices enables rapid screening of immobilization mechanisms and ...