QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions

Canadian Journal of Chemistry

Volumn 91, Issue 7, 2013, Pages 552-558

  Riahi, Saleh ^a   Roux, Benoît ^b   Rowley, Christopher N ^a  

^a MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

Ion solvation; Mg2+; Molecular dynamics; Polarizable force fields; QM MM; Thermodynamic integration; Zn2+

Indexed keywords

DENSITY FUNCTIONAL THEORIES (DFT); EXPERIMENTAL OBSERVATION; HYDRATION FREE ENERGIES; ION SOLVATION; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE FORCE FIELD; QM/MM; THERMODYNAMIC INTEGRATION;

DENSITY FUNCTIONAL THEORY; ENZYME INHIBITION; FREE ENERGY; HYDRATION; HYDRAULIC SERVOMECHANISMS; IONS; MOLECULAR DYNAMICS; SOLVATION; ZINC; ZINC COMPOUNDS;

MAGNESIUM;

EID: 84879379897     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/cjc-2012-0515     Document Type: Article

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