Structure, dynamics, and reactivity of heme-proteins from the globin superfamily investigated through computer simulation

P. ARROYO; D. BIKIEL; L. BOECHI; L. CAPECE; A. NADRA; F. FORTI; A. BIDON-CHANAL; F.J. LUQUE; M.A. MARTI; D.A. ESTRIN

Hemoglobin: recent developments and topics

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Lugar: Kerala; Año: 2011; p. 255 - 275

Abstract. During the last decades computer simulation has becomea very useful tool for obtaining information of biomolecularsystems. In this chapter we will explore the molecular basis ofstructure, dynamics, and reactivity of heme proteins from theglobin superfamily by means of computer simulation methods.First, we will show that protein structure and dynamics areboth key elements for determining heme protein reactivity usingas illustrative examples Myoglobin (Mb), Neuroglobin (Ngb),Mycobacterium tuberculosis truncated hemoglobin N (Mt-trHbN),Cerebratulus lacteus mini hemoglobin (CerHb), soybeanleghemoglobin (Lba), Campylobacter jejuni truncated hemoglobinP (Cj-trHbP). Second, we will analyze how the structure anddynamics modulate and determine ligand migration processes bymeans of multiple steering molecular dynamics and implicit ligand