New method to estimate stability of chelate complexes
msra(2009)
摘要
A new method allowing calculation of the stability of chelate complexes with
Mg2+ ion in water have been developed. The method is based on two-stage scheme
for the complex formation. The first stage is the ligand transfer from an
arbitrary point of the solution to the second solvation shell of the Mg2+ ion.
At this stage the ligand is considered as a charged or neutral rigid body. The
second stage takes into account disruption of coordinate bonds between Mg2+ and
water molecules from the first solvation shell and formation of the bonds
between the ligand and the Mg2+ ion. This effect is considered using the
quantum chemical modeling. It has been revealed that the main contribution to
the free energy of the complex formation is caused by the disruption/formation
of the coordinate bonds between Mg2+, water molecules and the ligand. Another
important contribution to the complex formation energy is change of
electrostatic interactions in water solvent upon the ligand binding with Mg2+
ion. For all complexes under investigation the reasonable (in frame of 2
kcal/mol) agreement between calculated and experimental values are achieved.
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关键词
ligand binding,rigid body,free energy
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