Free energy perturbation and molecular dynamics calculations of copper binding to azurin

Journal of Computational Chemistry

Volumn 24, Issue 6, 2003, Pages 779-785

  Pappalardo, Matteo ^a   Milardi, Danilo ^a   Grasso, Domenico M ^a   La Rosa, Carmelo ^a  

^a UNIVERSITY OF CATANIA   (Italy)

Author keywords

CFF; Free energy perturbation; Metal binding; Metallo protein; Molecular dynamics; Thermodynamics

Indexed keywords

COMPUTER SIMULATION; COPPER; FREE ENERGY; PERTURBATION TECHNIQUES; PROTEINS; SPECTROSCOPIC ANALYSIS; TITRATION;

METALLO-PROTEINS;

MOLECULAR DYNAMICS;

AZURIN; COPPER;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; PROTEIN CONFORMATION; THERMODYNAMICS;

ALGORITHMS; AZURIN; BINDING SITES; COPPER; MODELS, MOLECULAR; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 0037473492     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10213     Document Type: Article

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