Semiquantitative relationships between thermodynamic parameters of Cu2+ reduction experimentally measured for a series of azurin mutants and the solvation free energy of the oxidized state of the proteins were derived. Solvation free energy calculations were carried out within an ONIOM/PCM scheme specifically adapted to this protein series. The method proved to be able to capture the main determinants of the measured reduction parameters, providing satisfactory predictions of the E degrees'.
A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants / V., Barone; DE RIENZO, Francesca; E., Langella; Menziani, Maria Cristina; N., Rega; Sola, Marco. - In: PROTEINS. - ISSN 0887-3585. - STAMPA. - 62:1(2006), pp. 262-269. [10.1002/prot.20772]
A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants
DE RIENZO, Francesca;MENZIANI, Maria Cristina;SOLA, Marco
2006
Abstract
Semiquantitative relationships between thermodynamic parameters of Cu2+ reduction experimentally measured for a series of azurin mutants and the solvation free energy of the oxidized state of the proteins were derived. Solvation free energy calculations were carried out within an ONIOM/PCM scheme specifically adapted to this protein series. The method proved to be able to capture the main determinants of the measured reduction parameters, providing satisfactory predictions of the E degrees'.
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