title: Conformational and electronic properties of a microperoxidase in aqueous solution: a computational study.
abstract: 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 including the electronic degrees of freedom into the modeling of rather complex molecular systems.
authors.affiliation: Dipartimento di Chimica, Ingegneria Chimica e Materiali Università dell'Aquila, 67010 l'Aquila (Italy).
authors.forename: Carla
authors.initials: C
authors.lastname: Di Teodoro
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Aschi
authors.forename: Andrea
authors.initials: A
authors.lastname: Amadei
authors.forename: Danilo
authors.initials: D
authors.lastname: Roccatano
authors.forename: Francesco
authors.initials: F
authors.lastname: Malatesta
authors.forename: Luca
authors.initials: L
authors.lastname: Ottaviano
mesh_terms: D001703:Biophysics / Q000379:methods; D002627:Chemistry, Physical / Q000379:methods; D003198:Computer Simulation; D020563:Gammaproteobacteria / Q000201:enzymology; D008956:Models, Chemical; D008962:Models, Theoretical; D008968:Molecular Conformation; D010084:Oxidation-Reduction; D010544:Peroxidases / Q000737:chemistry*; D011487:Protein Conformation; D012984:Software; D013053:Spectrophotometry; D013816:Thermodynamics; D013997:Time Factors; D014466:Ultraviolet Rays
chemical_list: D010544:Peroxidases; C021799:microperoxidase