Abstract
A theoretical study based on the X-ray coordinates has been performed to compare the stability of the Ca2+ and Mg2+ complexes of ionophore A23187. The calculations show that the presence of the water molecule which is observed in the crystal of the Ca2+ complex as a seventh ligand to the ion is necessary to bring the stability of this complex in the range of that of the Mg2+ complex. They show further that two other water molecules may be bound to the first one in a second solvation shell of the Ca2+ complex. The additional stabilization energy brought about by these two molecules stabilizes the Ca2+ complex with respect to the Mg2+ complex. Electrostatic properties of the complexes are discussed.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
