Parameterization of highly charged metal ions using the 12-6-4 LJ-type nonbonded model in explicit water

Journal of Physical Chemistry B

Volumn 119, Issue 3, 2015, Pages 883-895

  Li, Pengfei ^a   Song, Lin Frank ^a   Merz, Kenneth M ^a  

^a MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

METAL IONS; METALS;

CHEMICAL COMPLEXES; COMPUTATIONAL SPEED; DIVALENT METAL ION; HYDRATION FREE ENERGIES; INTERACTION ENERGIES; MODEL PARAMETERS; MOLECULAR SIMULATIONS; STRUCTURAL ELEMENTS;

CHEMICALS REMOVAL (WATER TREATMENT);

METAL; OXIDOREDUCTASE; SUPEROXIDE REDUCTASE; WATER;

CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; ENZYMOLOGY; NANOARCHAEOTA; PROTEIN CONFORMATION;

ELECTRONS; METALS; MODELS, MOLECULAR; NANOARCHAEOTA; OXIDOREDUCTASES; PROTEIN CONFORMATION; WATER;

EID: 84921506248     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp505875v     Document Type: Article

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