Na+, K+ and Tl+ hydration from QM/MM computations and MD simulations with a polarizable force field

Interdisciplinary Sciences – Computational Life Sciences

Volumn 2, Issue 1, 2010, Pages 12-20

  Lev, Bogdan B ^a   Salahub, Dennis R ^a   Noskov, Sergei Yu ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

coordination shell; ion solvation; MD simulations; polarizable force field; QM MM

Indexed keywords

CATION; ION; POTASSIUM; SODIUM; SOLVENT; TELLURIUM; WATER;

ALGORITHM; ARTICLE; BIOLOGY; BIOPHYSICS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; METHODOLOGY; STATISTICAL MODEL; THERMODYNAMICS;

ALGORITHMS; BIOPHYSICS; CATIONS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; IONS; MODELS, MOLECULAR; MODELS, STATISTICAL; MOLECULAR CONFORMATION; POTASSIUM; SODIUM; SOLVENTS; TELLURIUM; THERMODYNAMICS; WATER;

EID: 77956627582     PISSN: 19132751     EISSN: 18671462     Source Type: Journal    
DOI: 10.1007/s12539-010-0097-7     Document Type: Article

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