Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin

Journal of Physical Chemistry B

Volumn 113, Issue 39, 2009, Pages 13061-13070

  Devereux, Michael ^a   Meuwly, Markus ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; COOLING; DEGREES OF FREEDOM (MECHANICS); LIGANDS; MOLECULAR DYNAMICS; PHOTOEXCITATION; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RELAXATION PROCESSES; TWO DIMENSIONAL; VIBRATIONAL SPECTROSCOPY;

AB INITIO; ANHARMONIC; ANHARMONIC COUPLINGS; BOUND LIGANDS; COOLING MECHANISM; COOLING RATES; COUPLED MODE; DE-EXCITATIONS; DEGREES OF FREEDOM; ELECTRONIC EFFECTS; ENERGY FUNCTIONS; FORCE FIELD PARAMETERS; HARMONIC POTENTIAL; MOLECULAR DYNAMICS SIMULATIONS; NONEQUILIBRIUM MOLECULAR DYNAMICS; NONLINEAR LEAST SQUARES; QUANTUM CORRECTION; RELAXATION RATES; VIBRATIONAL FREQUENCIES; VIBRATIONAL RELAXATION; VIBRATIONALLY EXCITED;

POTENTIAL ENERGY FUNCTIONS;

EID: 70349509726     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903741v     Document Type: Article

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