Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies

Journal of Molecular Modeling

Volumn 19, Issue 8, 2013, Pages 3307-3323

  Liao, Meng Sheng ^a   Huang, Ming Ju ^a   Watts, John D ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

Carbon monoxide; DFT calculations; Dispersion correction; Myoglobins; Oxygen

Indexed keywords

HEME; HEMOGLOBIN; HEMOPROTEIN; MYOGLOBIN; OXYGEN; PORPHYRIN; PROTOPORPHYRIN;

ARTICLE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DISPERSION; ELECTRON; ENVIRONMENT; GEOMETRY; HYDROGEN BOND; PRIORITY JOURNAL; PROTEIN BINDING; QUANTUM MECHANICS; SITE DIRECTED MUTAGENESIS;

AMINO ACID MOTIFS; BINDING SITES; CARBON MONOXIDE; HEME; HISTIDINE; HUMANS; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; MUTAGENESIS, SITE-DIRECTED; MUTATION; MYOGLOBIN; OXYGEN; PROTEIN BINDING; QUANTUM THEORY; THERMODYNAMICS;

EID: 84880770397     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1864-2     Document Type: Article

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