Ligand discrimination in myoglobin from linear-scaling DFT+ U

Journal of Physical Chemistry Letters

Volumn 3, Issue 11, 2012, Pages 1448-1452

  Cole, Daniel J ^a   O'Regan, David D ^b   Payne, Mike C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOSTERY; COMPUTATIONAL STUDIES; DIATOMIC MOLECULES; DRUG DESIGN; ELECTRON LOCALIZATIONS; HEME BINDING; HEME GROUP; LIGAND BINDING; SELF-INTERACTION ERROR; STERIC INTERACTIONS;

DENSITY FUNCTIONAL THEORY; HYDROGEN; PORPHYRINS;

LIGANDS;

EID: 84861884694     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz3004188     Document Type: Article

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