Multi scale QM-MM modeling of protein reactivity and spectroscopy

D. A. ESTRIN

Iquique

Conferencia; XLII Meeting of the Chilean Biochemistry and Molecular Biology Meeting; 2019

Sociedad Chilena de Bioquímica y Biología Molecular

Mul scale QM-MM modeling of protein reac vity and spectroscopyDario Ariel Estrin1.(1) Química Inorgánica, Analí ca y Química Física, Ciencias Exactas y Naturales, Universidad de Buenos AiresComputa onal techniques for modeling biomolecules have emerged during the last decades as an important tool to complement experimental informa on, providing atomic resolu on insight into the dynamics, chemical reac vity, and spectroscopic proper es of enzymes. An elegant way to explore chemical reac vity and spectroscopy in proteins consists in employing mul level quantum classical schemes (QM-MM). We will present in this talk an overview of our group QM-MM implementa on, as well as an applica on to the representa ve example of the molecular basis of peroxiredoxin ac on. This extremelly relevant protein family detoxi es peroxides by a very e cient thiol oxida on reac on. We will also show results for the predic on of vibra onal and electronic spectra of heme proteins by performing QM-MM molecular dynamics simula ons and real me DFT calcula ons.Universidad de Buenos Aires, CONICET, ANPCYT