First-principles molecular dynamics simulations of models for the myoglobin active center

International Journal of Quantum Chemistry

Volumn 80, Issue 6, 2000, Pages 1172-1180

  Rovira, Carme ^a   Parrinello, Michele ^b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CARBON MONOXIDE; COMPUTER SIMULATION; MOLECULAR DYNAMICS; NITROGEN OXIDES; OXYGEN; PORPHYRINS; THERMAL EFFECTS;

CAR-PARRINELLO SCHEME; DENSITY FUNCTIONAL THEORY (DFT); FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS; HEME DYNAMICS; HEME MODELS; SYNERGISTIC EFFECT;

IRON COMPOUNDS;

EID: 0034538248     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461X(2000)80:6<1172::AID-QUA4>3.0.CO;2-E     Document Type: Article

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