Solvation of Co(III)-cysteinato complexes in water: A DFT-based molecular dynamics study

Journal of Physical Chemistry B

Volumn 112, Issue 20, 2008, Pages 6490-6499

  Spezia, Riccardo ^a   Bresson, Carole ^a,b   Den Auwer, Christophe ^c   Gaigeot, Marie Pierre ^b,d  

^a CNRS   (France)

^b CEA SACLAY   (France)

^c CEA Marcoule   (France)

^d SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINDING SITES; COBALT; COORDINATION REACTIONS; DATA STRUCTURES; DISCRETE FOURIER TRANSFORMS; DISTRIBUTION FUNCTIONS; LIGANDS; METALS; MOLECULAR DYNAMICS; MOLECULES; OFFSHORE OIL WELL PRODUCTION; PROBABILITY DENSITY FUNCTION; PROTON TRANSFER; QUANTUM CHEMISTRY; RELIABILITY; RELIABILITY ANALYSIS; SOLUTIONS; SOLVENTS; TRANSITION METALS;

AB-INITIO; BIOCHEMICAL ACTIVITY; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; COORDINATION BONDS; DYNAMICAL PROPERTIES; EXPERIMENTAL DATA; EXPLICIT WATER; LIQUID WATER; MAYER BOND ORDERS; METAL-BINDING SITES; METAL-LIGANDS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; MOLECULAR SYSTEMS; PRELIMINARY ANALYSIS; RADIAL DISTRIBUTION FUNCTIONS; SOLVENT INTERACTIONS; VIBRATIONAL ANALYSIS; VIBRATIONAL PROPERTIES;

DYNAMICS;

COBALT; CYSTEINE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; METHODOLOGY; SPECTROSCOPY;

COBALT; CYSTEINE; MODELS, MOLECULAR; SPECTRUM ANALYSIS; WATER;

EID: 48549086692     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp075774h     Document Type: Article

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