A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants.
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 '.
Barone
Vincenzo
V
Dipartimento di Chimica, Università Federico II di Napoli, Complesso Universitario Monte S. Angelo, Naples, Italy.
De Rienzo
Francesca
F
Langella
Emma
E
Menziani
M Cristina
MC
Rega
Nadia
N
Sola
Marco
M
D000465:Algorithms; D001400:Azurin / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D001426:Bacterial Proteins / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D001665:Binding Sites; D004798:Enzymes / Q000737:chemistry / Q000378:metabolism; D009154:Mutation; D010084:Oxidation-Reduction; D012996:Solutions; D013499:Surface Properties
D001426:Bacterial Proteins; D004798:Enzymes; D012996:Solutions; D001400:Azurin