The influence of heteroligands on the reactivity of Ni2+ in solution.
Quantum-mechanics based molecular dynamics simulations were used to investigate mono-, di-, tri- and tetraamino Ni2+ complexes in water. The simulations show an enormous influence of heteroligands on the reactivity of the first solvation shell of the Ni2+ ion. Comparing 17O-NMR measurements of identical systems with our simulation results shows a 10(4) times higher mobility of water molecules in the first solvation shell obtained from QM/MM MD simulations strongly affecting biochemically important properties of Ni2+ in the aqueous environment in living organisms.
Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Christian F
CF
Schwenk
Thomas S
TS
Hofer
Bernhard R
BR
Randolf
Bernd M
BM
Rode
D008024:Ligands; D009532:Nickel / Q000737:chemistry*; D011789:Quantum Theory; D012996:Solutions
D008024:Ligands; D012996:Solutions; D009532:Nickel