Force field optimization using dynamics and ensemble averaged data: Vibrational spectra and relaxation in bound MbCO

Journal of Chemical Information and Modeling

Volumn 50, Issue 3, 2010, Pages 349-357

  Devereux, Michael ^a   Meuwly, Markus ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; EXCITED STATES; POTENTIAL ENERGY FUNCTIONS; QUANTUM THEORY; RELAXATION TIME; VIBRATION ANALYSIS;

ATOMISTIC SIMULATIONS; ENSEMBLE-AVERAGED DATA; EXPERIMENTAL VALUES; FORCE FIELD PARAMETERS; QUANTUM CORRECTION; TRADITIONAL APPROACHES; VIBRATIONAL RELAXATION; VIBRATIONALLY EXCITED STATE;

IRON COMPOUNDS;

CARBON MONOXIDE; MYOGLOBIN;

ANIMAL; ARTICLE; CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING; SPERM WHALE;

ANIMALS; CARBON MONOXIDE; MOLECULAR DYNAMICS SIMULATION; MYOGLOBIN; PROTEIN BINDING; SPERM WHALE;

EID: 77949806524     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9004404     Document Type: Article

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