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The role of magnesium in hydrolysis of triphosphates in water: Quantum mechanical/molecular mechanical modeling

โœ Scribed by A. V. Rogov; B. L. Grigorenko; A. V. Bochenkova; A. A. Granovskii; A. V. Nemukhin

Book ID
111494635
Publisher
Allerton Press Inc
Year
2007
Tongue
English
Weight
167 KB
Volume
62
Category
Article
ISSN
0027-1314

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Quantum mechanical/molecular mechanical
Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water
โœ Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 879 KB

## Abstract Classical molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) MD simulations have been performed to investigate the structural and dynamical properties of the Tl(III) ion in water. A sixโ€coordinate hydration structure with a maximum probability of the Tl