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Title: Molecular simulations of globins: Exploring the relationship between structure, dynamics and function
Author: Forti, Flavio
Boechi, Leonardo
Novo de Oliveira, Ana Luísa
Bikiel, Damian
Arroyo, Pau
Nadra, Alejandro
Capece, Luciana
Bidon-Chanal Badia, Axel
Martí, Marcelo A.
Estrín, Darío
Luque Garriga, F. Xavier
Keywords: Proteïnes
Issue Date: 2011
Publisher: Transworld Research Network
Abstract: The discovery in the last two decades of novel members of the globin superfamily has challenged the conventional view about the structure and function of globins. Thus, peculiar structural differences are expected to have direct influence on properties related to ligand migration, binding affinity and heme reactivity. Molecular simulations are a valuable tool to gain insigth into the molecular mechanisms that underlie those structural differences, and their relationship with the diversity of functional roles. In this work, the impact of molecular simulations in exploring the linkage between structure, dynamics and function is highlighted for three representative cases: the migration of ligands through the protein matrix of truncated hemoglobins, the modulation of binding affinity by heme distortion in protoglobin, and finally the functional implications due to the equilibrium between penta- and hexacoordination of the heme with distal histidine in neuroglobin.
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Note: Reproducció del capítol 6 del llibre publicat a:
It is part of: Recent Advances in Pharmaceutical Sciences, 2011, Chapter 6, p. 133-153. Editor: Diego Muñoz-Torrero
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Appears in Collections:Llibres / Capítols de llibre (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)

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