Listar por autoría "7665fa01-ced7-466e-b680-1baa091339aa"
Mostrando ítems 1-3 de 3
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Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase
Martí, Sergio; Tuñón, Iñaki; Moliner, Vicent; Bertran, Joan American Chemical Society (2020-09-03)The design of biocatalysts is a goal to improve the rate, selectivity and environmental friendship of chemical processes in biotechnology. In this regard, the use of computational techniques has provided valuable assistance ... -
Peptide Bond Formation Mechanism Catalyzed by Ribosome
Świderek, Katarzyna; Martí Forés, Sergio; Tuñón, Iñaki; Moliner, Vicent; Bertran, Joan American Chemical Society (2015)In this paper we present a study of the peptide bond formation reaction catalyzed by ribosome. Different mechanistic proposals have been explored by means of Free Energy Perturbation methods within hybrid QM/MM potentials, ... -
Protein Flexibility and Preorganization in the Design of Enzymes. The Kemp Elimination Catalyzed by HG3.17
Świderek, Katarzyna; Tuñón, Iñaki; Moliner, Vicent; Bertran, Joan ACS Publications (2015)A recently designed enzyme, HG3.17, obtained by directed evolution, has shown a catalytic activity close to natural enzymes. Hybrid QM/MM molecular dynamics simulations for the Kemp elimination in this new enzyme have ...