INVESTIGADORES
ESTRIN Dario Ariel
congresos y reuniones científicas
Título:
Chemical reactivity of metalloproteins: insights from computer simulation
Autor/es:
D. A. ESTRIN
Lugar:
Chascomus
Reunión:
Conferencia; Latin American Conference on Biological Inorganic Chemistry (LABIC); 2014
Institución organizadora:
Latin American Bioological Inorganic Chemistry Society
Resumen:
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Computer
simulation has emerged during the last decades as an essential tool
to complement experimental information. The modelling of phenomena
which do not involve formation or breaking of chemical bonds may be
achieved by employing classical force fields. Dealing with reactive
processes requires quantum mechanical based techniques. In this
context, two different strategies are used in bioinorganic chemistry:
one is based on QM calculations of model systems of moderate size,
and the other employs quantum-classical (QM-MM) hybrid methods. QM-MM
methods are adequate for the investigation of chemical events that
take place in a limited region of a complex system (the QM region),
such as a protein or a solution (the MM region).
In
this work we will present the application of classical and QM-MM
simulation tools to the investigation of several relevant issues in
metalloprotein chemistry: (i) peroxidatic activity mechanism of
truncated haemoglobin O of T. Fusca, (ii) coordination of peroxide
to the CuM center of peptidylglicine hydroxylating monooxigenase
(PHM), and (iii) nitration mechanism of Mn superoxide dismutase.