MULTI SCALE QM-MM MODELING OF PROTEIN REACTIVITY AND SPECTROSCOPY

D. A. ESTRIN

Santos

Congreso; XLII Congreso de la Sociedad Brasileña de Biofísica; 2017

Sociedad Brasileña de Biofísica

MULTI SCALE QM-MM MODELING OF PROTEIN REACTIVITY ANDSPECTROSCOPY1Darío A. Estrin 1Department of Inorganic, Analytical and Physical Chemistry, and INQUIMAE-CONICET, School of Sciences, University of Buenos Aires, Buenos Aires,C1428EHA(Email: dario@qi.fcen.uba.ar)Computational techniques for modeling biomolecules have emerged during thelast decades as an important tool to complement experimental information,providing atomic resolution insight into the dynamics, chemical reactivity, andspectroscopic properties of enzymes. An elegant way to explore chemicalreactivity and spectroscopy in proteins consists in employing multi levelquantum classical schemes (QM-MM). We will present in this talk an overviewof our group QM-MM implementation, as well as an application to therepresentative example of the molecular basis of peroxiredoxin action. Thisextremelly relevant protein family detoxifies peroxides by a very efficient thioloxidation reaction. We will also show results for the prediction of vibrational andelectronic spectra of heme proteins by performing QM-MM molecular dynamicssimulations and real time DFT calculations.This work was supported by University of Buenos Aires, CONICET, andAgencia Nacional de Promoción Científica y Tecnológica.