Ab initio molecular dynamics calculations of ion hydration free energies

Journal of Chemical Physics

Volumn 130, Issue 20, 2009, Pages

  Leung, Kevin ^a   Rempe, Susan B ^a   Von Lilienfeld, O Anatole ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; CLASSICAL FORCE FIELDS; EXPERIMENTAL VALUES; FREE ENERGY CHANGE; HYDRATION FREE ENERGIES; ION HYDRATION; PERDEW-BURKE-ERNZERHOF; SPC/E WATER; THERMODYNAMIC INTEGRATION;

FORECASTING; FREE ENERGY; HYDRATION; METAL IONS; MOLECULAR DYNAMICS; NICKEL; RADIATION CHEMISTRY; REACTION KINETICS; REDOX REACTIONS; SURFACE POTENTIAL; SURFACE PROPERTIES; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

DYNAMICS;

POTASSIUM CHLORIDE; WATER;

ARTICLE; BINDING SITE; BIOLOGY; BIOMECHANICS; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; ENZYME SPECIFICITY; PHYSICAL PHENOMENA; STATISTICAL MODEL; TEMPERATURE; THERMODYNAMICS;

BINDING SITES; BIOMECHANICS; CATALYSIS; COMPUTATIONAL BIOLOGY; MODELS, CHEMICAL; MODELS, STATISTICAL; PHYSICAL PROCESSES; POTASSIUM CHLORIDE; SUBSTRATE SPECIFICITY; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 66749185225     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3137054     Document Type: Article

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