Simulations with the OPLS/AA force field and DFT validation show that a linear PEI chain with ten amino groups forms stable complexes with up to four Hg2+ ions in water.
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Chelation of the mercury ions by polyethyleneimine: Atomistic molecular dynamics study
Simulations with the OPLS/AA force field and DFT validation show that a linear PEI chain with ten amino groups forms stable complexes with up to four Hg2+ ions in water.