Structural and Dynamical Study of Extreme Conditions Adapted Hemeproteins Using Computer Simulation Techniques

BUSTAMANTE, JUAN PABLO; BOECHI, LEONARDO; MARTÍ, MARCELO ADRIÁN; ESTRIN, DARÍO

Congreso; Primer congreso Argentino de Bioinformática y Biología Computacional; 2010

Asociación Argentina de Bioinformática y Biología Computacional

Some organisms are adapted to extreme temperature conditions. These organisms however, share homologous proteins with non-adapted organisms. In order to understand the physiological differences between adapted and non-adapted proteins, we studied two proteins belonging to truncated hemoglobins family (trHb). The first one (Tf-trHbO) belong to an adapted organism (Thermobifida fusca), and the other one (Mt-trHbO) belong to a non-adapted organism (Mycobacterium tuberculosis). We performed Molecular Dynamics (MD) simulations using Amber 9 package at different temperatures (300K and 360K), and using oxygenated or deoxygenated proteins, with explicit water (TIP3P model). In order to gain insight into the structural dynamics mechanisms that allows extreme temperature adaptation, several structural and dynamics parameters were analyzed, as well as the oxygen binding affinity.