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 Lettjournal_title
FEBS lettersauthors
Soares CM,Baptista AMdoi
10.1016/j.febslet.2011.10.019subject
Has Abstractpub_date
2012-03-09 00:00:00pages
510-8issue
5eissn
0014-5793issn
1873-3468pii
S0014-5793(11)00759-9journal_volume
586pub_type
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