Hybrid Solvation Model for Analyzing the Binding of Yttrium and Calcium Cations to the Lanmodulin Protein Using the Fragment Molecular Orbital Method
来源：ACS Publications
A hybrid solvation model combining microsolvation with continuum solvent is proposed to analyze the binding of calcium and yttrium cations to the lanmodulin protein (PDB: 6MI5), using the fragment molecular orbital method combined with partition analysis. The contributions of protein deformation, metal ion desolvation, and the formation of a water cluster from desolvated metal ions, as well as protein–ion and water-ion interactions are quantified. The binding energy for each of the three binding sites is evaluated, and the most potent site is identified.