Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters

Journal of Physical Chemistry B

Volumn 113, Issue 40, 2009, Pages 13279-13290

  Joung, Suk ^a,c   Cheatham III, Thomas E ^a,b  

^a Department of Electrical and Computer Engineering   (United States)

^b UNIVERSITY OF UTAH   (United States)

^c RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; POSITIVE IONS; SALTS; SOLUBILITY; TERNARY SYSTEMS;

ASSOCIATION CONSTANT; COMPUTATIONAL DEMANDS; DIFFUSION COEFFICIENTS; ENERGETIC PROPERTIES; FORCE FIELDS; FREE ENERGY SIMULATIONS; HALIDE IONS; HALIDE SALTS; ION-ION INTERACTION; MOLECULAR DYNAMICS SIMULATIONS; PAIR POTENTIAL; RESIDENCE TIME; SPC/E WATER; WATER MODELS;

SIMULATORS;

ALKALI; INORGANIC SALT; ION; WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; SOLUBILITY; THERMODYNAMICS;

ALGORITHMS; ALKALIES; COMPUTER SIMULATION; IONS; MODELS, CHEMICAL; SALTS; SOLUBILITY; THERMODYNAMICS; WATER;

EID: 70349956450     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp902584c     Document Type: Article

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