INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
congresos y reuniones científicas
Computational Enzymology: modeling the mechanisms of biocatalysis
Conferencia; V Latin American Protein Society Meeting; 2016
Latin American Protein Society
Computational enzymology: modeling the mechanisms of biocatalysisAuthors: Dario Estrin 1Institution 1 UBA University of Buenos Aires (Ciudad Universitaria, Pab. 2, Buenos Aires, Argentina)AbstractComputational techniques for modeling biomolecules have emerged during the last decades as an important tool to complement experimental information, providing atomic resolution insight into the dynamics and chemical reactivity of enzymes. An elegant way to explore chemical reactivity in proteins consists in employing multi level quantum classical schemes (QMMM). We will present in this talk an overview of our group QMMM implementation,  as well as an application to the representative example of the molecular basis of peroxiredoxin action. This extremelly relevant protein family detoxifies peroxides by a very efficient thiol oxidation reaction. We will show results for the reaction mechanism in a peroxiredoxin from M. Tuberculosis (AhPE), [2,3] and present the molecular basis of the striking specificity of this enzyme for fatty acid hydroperoxides  References:  M.A. Nitsche et al, J. Chem. Theory and Comput. 10, 959 (2014).  A. Zeida et al, Chem. Commun, 50, 10070 (2014).  A. Zeida et al, Chem. Res. Toxicol. 25, 741 (2012).  A. Zeida et al, Biochemistry, 49, 7237 7247 (2015).