A theoretical study of the conformational properties of a small theme 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.

Di Teodoro, C., Aschi, M., Amadei, A., Roccatano, D., Malatesta, F., & Ottaviano, L. (2005). Conformational and electronic properties of a microperoxidase in aqueous solution: A computational study. CHEMPHYSCHEM, 6(4), 681-689 [10.1002/cphc.200400493].

Conformational and electronic properties of a microperoxidase in aqueous solution: A computational study

AMADEI, ANDREA;
2005

Abstract

A theoretical study of the conformational properties of a small theme 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.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - Chimica Fisica
English
peroxidase; article; biophysics; chemical model; chemistry; computer program; computer simulation; conformation; enzymology; Gammaproteobacteria; methodology; oxidation reduction reaction; physical chemistry; protein conformation; spectrophotometry; theoretical model; thermodynamics; time; ultraviolet radiation; Biophysics; Chemistry, Physical; Computer Simulation; Gammaproteobacteria; Models, Chemical; Models, Theoretical; Molecular Conformation; Oxidation-Reduction; Peroxidases; Protein Conformation; Software; Spectrophotometry; Thermodynamics; Time Factors; Ultraviolet Rays
Di Teodoro, C., Aschi, M., Amadei, A., Roccatano, D., Malatesta, F., & Ottaviano, L. (2005). Conformational and electronic properties of a microperoxidase in aqueous solution: A computational study. CHEMPHYSCHEM, 6(4), 681-689 [10.1002/cphc.200400493].
Di Teodoro, C; Aschi, M; Amadei, A; Roccatano, D; Malatesta, F; Ottaviano, L
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2108/35257
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