A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants |
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Authors: | Barone Vincenzo De Rienzo Francesca Langella Emma Menziani M Cristina Rega Nadia Sola Marco |
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Affiliation: | Dipartimento di Chimica, Università Federico II di Napoli, Complesso Universitario Monte S. Angelo, Naples, Italy. |
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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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Keywords: | ab initio calc. ONIOM/PCM approach thermodynamics statistical analysis |
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