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EnglishIn this paper, by using the perturbed matrix method (PMM) in combination with basic statistical mechanical relations both based on nanosecond time-scale molecular dynamics (MD) simulations, we quantitatively address the thermodynamics of compound 0 (Cpd 0) formation in horseradish peroxidase (HRP) enzyme. Our results, in the same trend of low-temperature experimental data, obtained in cryoenzymology studies indicate that such a reaction can be described essentially as a stepwise spontaneous process: a first step mechanically constrained, strongly exothermic proton transfer from the heme-H2O2 complex to the conserved His42, followed by a solvent-protein relaxation involving a large entropy increase. Critical evaluation of PMM/MD data also reveals the crucial role played by specific residues in the reaction pocket and, more in general, by the conformational fluctuations of the overall environment in physiological conditions.
Zazza, C., Amadei, A., Palma, A., Sanna, N., Tatoli, S., & Aschi, M. (2008). Theoretical modeling of enzyme reactions: The thermodynamics of formation of compound 0 in horseradish peroxidase. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 112(10), 3184-3192 [10.1021/jp0774692].
| Tipologia: | Articolo su rivista | |
| Citazione: | Zazza, C., Amadei, A., Palma, A., Sanna, N., Tatoli, S., & Aschi, M. (2008). Theoretical modeling of enzyme reactions: The thermodynamics of formation of compound 0 in horseradish peroxidase. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 112(10), 3184-3192 [10.1021/jp0774692]. | |
| IF: | Con Impact Factor ISI | |
| Lingua: | English | |
| Settore Scientifico Disciplinare: | Settore CHIM/02 - Chimica Fisica | |
| Revisione (peer review): | Sì, ma tipo non specificato | |
| Tipo: | Articolo | |
| Rilevanza: | Rilevanza internazionale | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp0774692 | |
| Stato di pubblicazione: | Pubblicato | |
| Data di pubblicazione: | 2008 | |
| Titolo: | Theoretical modeling of enzyme reactions: The thermodynamics of formation of compound 0 in horseradish peroxidase | |
| Autori: | ||
| Autori: | Zazza, C; Amadei, A; Palma, A; Sanna, N; Tatoli, S; Aschi, M | |
| Appare nelle tipologie: | 01 - Articolo su rivista |
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