A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants

被引：11

作者：

Barone, V

De Rienzo, F

Langella, E

Menziani, MC

Regal, N

Sola, M

机构：

[1] Univ Modena & Reggio Emilia, Dipartimento Chim, Ctr SCS, I-41100 Modena, Italy

[2] Univ Naples Federico II, Dept Chim, Naples, Italy

[3] S3, INFM, Modena, Italy

来源：

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS | 2006年 / 62卷 / 01期

关键词：

ab initio calc; ONIOM/PCM approach; thermodynamics; statistical analysis;

D O I：

10.1002/prot.20772

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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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页码：262 / 269

页数：8

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