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Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase
Aranda, Juan; Zinovjev, Kirill; Roca, Maite; Tuñón, Iñaki American Chemical Society (2014)M.TaqI is a DNA methyltransferase from Thermus aquaticus that catalyzes the transfer of a methyl group from S-adenosyl-l-methionine to the N6 position of an adenine, a process described only in prokaryotes. We have used ... -
Modeling methods for studying post-translational and transcriptional modifying enzymes
Roca, Maite; Aranda, Juan; Moliner, Vicent; Tuñón, Iñaki Elsevier (2012)Biological catalysis is a complex chemical process that involves not only electronic reorganization in the substrate but also the reorganization of the catalyst. This complexity is even larger in the case of post-transcriptional ... -
Substrate promiscuity in DNA methyltransferase M.PvuII. A mechanistic insight
Aranda, Juan; Roca, Maite; Tuñón, Iñaki Royal Society of Chemistry (2012)M.PvuII is a DNA methyltransferase from the bacterium Proteus vulgaris that catalyzes methylation of cytosine at the N4 position. This enzyme also displays promiscuous activity catalyzing methylation of adenine at the N6 ... -
The Catalytic Mechanism of Carboxylesterases: A Computational Study
Aranda, Juan; Cerqueira Araújo, Marco Filipe; Fernandes, P. A.; Roca, Maite; Tuñón, Iñaki; Ramos, M. J. American Chemical Society (2014)The catalytic mechanism of carboxylesterases (CEs, EC 3.1.1.1) is explored by computational means. CEs hydrolyze ester, amide, and carbamate bonds found in xenobiotics and endobiotics. They can also perform transesterification, ... -
Unraveling the Reaction Mechanism of Enzymatic C5-Cytosine Methylation of DNA. A Combined Molecular Dynamics and QM/MM Study of Wild Type and Gln119 Variant
Aranda, Juan; Zinovjev, Kirill; Świderek, Katarzyna; Roca, Maite; Tuñón, Iñaki American Chemical Society (2016)M.HhaI is a DNA methyltransferase from Haemophilus hemolyticus that catalyzes the transfer of a methyl group from S-adenosyl-l-methionine (SAM) to the C5 position of a cytosine. This enzyme is a paradigmatic model for C5 ...