Darío Estrín - Viernes 31 de Mayo 11:00 hs

Multi scale QM-MM modeling of protein reactivity and spectroscopy

Computational 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, chemical reactivity, and spectroscopic properties of enzymes. An elegant way to explore chemical reactivity and spectroscopy in proteins consists in employing multi level quantum classical schemes (QM-MM). We will present in this talk an overview of our group QM-MM 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 also show results for the prediction of vibrational and electronic spectra of heme proteins by performing QM-MM molecular dynamics simulations and real time DFT calculations.