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Modeling the hydrogen sulfide binding to heme
(Elsevier Science Inc, New York, 2018)
The binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy ...
Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling
(Elsevier Science Inc, New York, 2009)
Spectroscopic (UV/visible and IR) and theoretical studies were used to assess relevant interaction of fisetin, a tetrahydroxylated flavone molecule, and trivalent aluminium in a wide range of buffered aqueous solutions. ...
Modeling the hydrogen sulfide binding to heme
(Elsevier Science Inc, New York, 2018)
The binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy ...