INQUIMAE 12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
capítulos de libros
Título:
Molecular simulations of globins: Exploring the relationship between structure, dynamics and function
Autor/es:
F. FORTI; L. BOECHI; A NOVO DE OLIVEIRA; D BIKIEL; P. ARROYO; A. NADRA; L. CAPECE; A. BIDON CHANAL; M. MARTI; D.A. ESTRIN; F.J. LUQUE
Libro:
Recent Advances in Pharmaceutical Sciences
Editorial:
Transworld Research Network
Referencias:
Lugar: Kerala; Año: 2011; p. 133 - 153
Resumen:
Abstract. The discovery in the last two decades of novel membersof the globin superfamily has challenged the conventional viewabout the structure and function of globins. Thus, peculiar structuraldifferences are expected to have direct influence on propertiesrelated to ligand migration, binding affinity and heme reactivity.Molecular simulations are a valuable tool to gain insigth into themolecular mechanisms that underlie those structural differences,and their relationship with the diversity of functionalroles. In this work, the impact of molecular simulations in exploringthe linkage between structure, dynamics and function is highlighted for threerepresentative cases: the migration of ligands through the protein matrix of truncatedhemoglobins, the modulation of binding affinity by heme distortion in protoglobin, andfinally the functional implications due to the equilibrium between penta- andhexacoordination of the heme with distal histidine in neuroglobin.
