Simulation of multihaem cytochromes.

Abstract:

:This article presents an overview of the simulation studies of the behaviour of multihaem cytochromes using theoretical/computational methodologies, with an emphasis on cytochrome c(3). It starts with the first studies using rigid molecules and continuum electrostatic models, where protonation and redox events were treated as independent. The gradual addition of physical details is then described, from the inclusion of proton isomerism, to the proper treatment of the thermodynamics of electron-proton coupling, to the explicit inclusion of the solvent and protein structural reorganization into the models, culminating with the method for molecular dynamics simulations at constant pH and reduction potential, where the solvation, conformational, protonation and redox features are all simulated in a fully integrated and coupled way. We end with a discussion of the strategies used to study the interaction between multihaem cytochromes, taking into account the further coupling effect introduced by the molecular association.

journal_name

FEBS Lett

journal_title

FEBS letters

authors

Soares CM,Baptista AM

doi

10.1016/j.febslet.2011.10.019

subject

Has Abstract

pub_date

2012-03-09 00:00:00

pages

510-8

issue

5

eissn

0014-5793

issn

1873-3468

pii

S0014-5793(11)00759-9

journal_volume

586

pub_type

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