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Conformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational Study
Author(s) -
Di Teodoro Carla,
Aschi Massimiliano,
Amadei Andrea,
Roccatano Danilo,
Malatesta Francesco,
Ottaviano Luca
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400493
Subject(s) - electronic structure , aqueous solution , degrees of freedom (physics and chemistry) , molecular dynamics , chemistry , chemical physics , computational chemistry , coupling (piping) , excited state , heme , statistical physics , physics , thermodynamics , materials science , quantum mechanics , enzyme , biochemistry , metallurgy
A theoretical study of the conformational properties of a small heme peptide in aqueous solution is carried out by classical, long‐timescale molecular dynamics simulations. The electronic properties of this species, that is, the relative energies of its excited electronic states and the redox potential, are reproduced and related to the conformational behavior using the perturbed matrix method and basic statistical mechanics. Our results show an interesting coupling between the conformational transitions and the electronic properties. These investigations, beyond the biophysically relevant results addressing the long‐standing question of the actual role of the enzyme structure on the enzyme activity, are also of some methodological interest since they offer a further computational perspective for incuding the electronic degrees of freedom into the modeling of rather complex molecular systems.