Thermodynamic aspects of calcium binding by poly(α-L-guluronate) chains. A molecular simulation study

The theoretical studies on binding of calcium ions by poly(α-l-guluronate) chains were carried out to provide the insight into the molecular basis of this process. The three local minima of the Gibbs free energy (corresponding to the two distinct stable states and to the one short living, meta-stable state) were distinguished. The results emphasize the important role of water molecules. The ECN (effective coordination number) parameter was introduced in order to describe the dynamic changes in the arrangement of solvent molecules coordinating calcium ion.