Spin-driven activation of dioxygen in various metalloenzymes and their inspired models

Journal of Computational Chemistry

Volumn 32, Issue 6, 2011, Pages 1178-1182

  De La Lande, Aurelien ^a,b   Salahub, Dennis R ^a   Maddaluno, Jacques ^c   Scemama, Anthony ^d   Pilme, Julien ^e,f   Parisel, Olivier ^f   Gerard, Helene ^f   Caffarel, Michel ^d   Piquemal, Jean Philip ^f  

^a UNIVERSITY OF CALGARY   (Canada)

^b UNIVERSITÉ PARIS SUD   (France)

^c UNIVERSITÉ DE ROUEN   (France)

^d UNIVERSITÉ DE TOULOUSE   (France)

^e UNIVERSITÉ LYON 1   (France)

^f LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

constrained DFT; DFT; electron localization; enzyme; spin

Indexed keywords

ACTIVE SPECIES; BIOMIMETIC COMPLEX; CONSTRAINED DFT; DFT; DFT METHOD; DIOXYGENS; ELECTRON LOCALIZATION; ELECTRON LOCALIZATION FUNCTION; LONE PAIR; METAL CATION; METALLOENZYMES; SPATIAL ORGANIZATION; SPIN; SPIN STATE; SUBSTRATE OXIDATION;

BIOMIMETICS; ENZYMES; SPIN DYNAMICS;

MOLECULAR OXYGEN;

METALLOPROTEIN; OXYGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; OXIDATION REDUCTION REACTION; QUANTUM THEORY; STEREOISOMERISM;

METALLOPROTEINS; MOLECULAR STRUCTURE; OXIDATION-REDUCTION; OXYGEN; QUANTUM THEORY; STEREOISOMERISM;

EID: 79952504004     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21698     Document Type: Article

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