INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
congresos y reuniones científicas
Structural insight in Globins through Computer Simulation
D. A. ESTRIN
Congreso; XVIth International Conference on oxygen binding and sensing proteins; 2010
We will present results showing the application of different computer simulation schemes, namely classical molecular dynamics simulations, and hybrid quantumclassical (QMMM) calculations to shed light on the structure and dynamics of globins. We will show as representative examples:i) the analysis of the molecular basis of hexacoordination in human neuroglobin, which suggests that the flexibility of the CD plays a key role in determining the ligand binding properties. ii) The dynamical nature of the hydrogen bonding networks in the 2 over 2 hemoglobin family. Specifically, we will show results of truncated hemoglobin of group III of C. Jejuni, that show an intrincate interplay of Hbonding of the three aminoacids located in the distal cavity, and on the truncated hemoglobin O of B. Subtilis that shows an unexpected behaviour not obvious from the inspection of the crystal structure.iii) Multiple conformations linked to Hbonding networks in other globins, such as C. Lacteus minihemoglobin, the soybean leghemoglobin, and P. Caudatum hemoglobin.