Electronic and geometric structures of the blue copper site of azurin investigated by QM/MM hybrid calculations

Journal of Physics Condensed Matter

Volumn 21, Issue 6, 2009, Pages

  Kang, Jiyoung ^a   Ohta, Takehiro ^a,b   Hagiwara, Yohsuke ^a   Nishikawa, Keigo ^c   Yamamoto, Tetsunori ^c   Nagao, Hidemi ^c   Tateno, Masaru ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c KANAZAWA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITES; BIOLOGICAL PROCESS; COMPUTATIONAL MODELS; COPPER BINDINGS; COPPER COORDINATIONS; COPPER SITES; DENSITY-FUNCTIONAL THEORIES; ELECTROSTATIC INTERACTIONS; GEOMETRIC STRUCTURES; METALLOENZYMES; POINT CHARGES; PROTEIN MOIETIES; QUANTUM MECHANICS; UNRESTRICTED HARTREE-FOCK;

BINDING ENERGY; COPPER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ELECTROSTATICS; HAMILTONIANS; MEATS; MOLECULAR MECHANICS; QUANTUM THEORY;

BINDING SITES;

EID: 63749112479     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/6/064235     Document Type: Article

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