Structure and dynamics of metal ions in solution: QM/MM molecular dynamics simulations of Mn2+ and V2+

Journal of the American Chemical Society

Volumn 125, Issue 6, 2003, Pages 1618-1624

  Schwenk, Christian F ^a   Loeffler, Hannes H ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EXCHANGE RATES;

APPROXIMATION THEORY; COMPUTER SIMULATION; FUNCTIONS; HYDRATION; IONS; MOLECULAR VIBRATIONS; OXYGEN; QUANTUM THEORY; TRANSITION METALS;

MOLECULAR DYNAMICS;

LIGAND; MANGANESE; METAL ION; OXYGEN; VANADIUM; WATER;

AQUEOUS SOLUTION; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; EVALUATION; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; QUANTUM MECHANICS; SIMULATION; STRUCTURE ANALYSIS; VIBRATION;

CATIONS, DIVALENT; COMPUTER SIMULATION; MANGANESE; MODELS, CHEMICAL; QUANTUM THEORY; SOLUTIONS; VANADIUM; WATER;

EID: 0037433207     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0286831     Document Type: Article

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