Solvent effects on electronic structure of active site of azurin by polarizable continuum model

Polyhedron

Volumn 24, Issue 16-17, 2005, Pages 2671-2675

  Sugimori, Kimikazu ^a   Shuku, Tomofumi ^a   Sugiyama, Ayumu ^a   Nagao, Hidemi ^a   Sakurai, Takeshi ^a   Nishikawa, Kiyoshi ^a  

^a KANAZAWA UNIVERSITY   (Japan)

Author keywords

Azurin; Blue copper protein; DFT calculation; Polarizable continuum model

Indexed keywords

CONTINUUM MECHANICS; COPPER; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS; SOLVENTS;

ACTIVE SITE; AZURINS; BLUE-COPPER PROTEINS; CLUSTERS MODEL; DENSITY-FUNCTIONAL CALCULATIONS; DFT CALCULATION; ELECTRONIC.STRUCTURE; POLARIZABLE CONTINUUM MODEL; SOLVENT EFFECTS; SPIN DENSITIES;

METAL IONS;

EID: 84962476358     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2005.03.140     Document Type: Conference Paper

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