Listar QFA_Articles por autoría "47d711ea-5c67-480a-80b0-956d117c357b"
Mostrando ítems 1-3 de 3
-
Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase
Ruiz-Pernía, José Javier; Luk, Louis Y. P.; García Meseguer, Rafael; Martí Forés, Sergio; Loveridge, E. Joel; Tuñón, Iñaki; Moliner, Vicent; Allemann, Rudolf K. American Chemical Society (2013)Isotopic substitution (15N, 13C, 2H) of a catalytically compromised variant of Escherichia coli dihydrofolate reductase, EcDHFR-N23PP/S148A, has been used to investigate the effect of these mutations on catalysis. The ... -
Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase
García Meseguer, Rafael; Zinovjev, Kirill; Roca, Maite; Ruiz-Pernía, José Javier; Tuñón, Iñaki 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 ... -
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates
García Meseguer, Rafael; Martí Forés, Sergio; Ruiz-Pernía, José Javier; Moliner, Vicent; Tuñón, Iñaki Nature Publishing Group (2013)Conformational changes drive the protein through the catalytic cycle allowing, for example, substrate binding or product release. However, the impact of protein motions in the chemical step is a very controversial issue. ...