Listar por autoría "041023e3-09ec-45d1-98a6-a61818348fac"
Mostrando ítems 1-4 de 4
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A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline
Moliner, Vicent; Nahum Alves, Cláudio; Lameira, Jerônimo; Martí Forés, Sergio; Kanaan Izquierdo, Natalia; Tuñón, Iñaki American Chemical Society (2008)O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase) hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine residues of modified proteins. O-GlcNAc is present in many ... -
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
Kanaan Izquierdo, Natalia; Ruiz-Pernía, José Javier; Williams, Ian H. Royal Society of Chemistry (2008)Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal ... -
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
Kanaan Izquierdo, Natalia; Martí Forés, Sergio; Moliner, Vicent; Kohen, Amnon 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 ... -
Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase
Kanaan Izquierdo, Natalia; Roca, Maite; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent Royal Society of Chemistry (2010)A theoretical study of the temperature dependence of dynamic effects in the rate limiting step of the reaction catalyzed by thymidylate synthase is presented in this paper. From hybrid Quantum Mechanics/Molecular Mechanics ...