Molecular dynamics of a simplified model of the Holo and Apo enzyme superoxide dismutase

• Grant number: 14/05831-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: August 01, 2014
• End date: July 31, 2015
• Field of knowledge: Biological Sciences - Biophysics - Molecular Biophysics
• Principal Investigator: Jorge Chahine
• Grantee: Ana Paula Ribeiro Povinelli
• Host Institution: Instituto de Biociências, Letras e Ciências Exatas (IBILCE). Universidade Estadual Paulista (UNESP). Campus de São José do Rio Preto. São José do Rio Preto , SP, Brazil

Abstract

The enzyme superoxide dismutase (SOD) catalyses a reaction which transforms the free radical superoxide O2- in hydrogen peroxide. The enzyme Cu,Zn-superoxide dismutase is metal dependent to perform the reaction. In this project the objective is to build simplified models of the protein, in the presence and in the absence of the metals. The potential is based on the known Apo (absence of metals) and Holo (presence of metals) structures, deposited in the Protein Data Bank. Due to the extremely simplification of the system, which is based only on the alpha carbon, it is possible to probe both ensembles, denatured and folded. Then it is possible to obtain the free energy profile of both structures and compare their stabilities. This is the main purpose of the project. (AU)