Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method

Based on induced solvent charges, a new model of solvent screening is developed in the framework of the fragment molecular orbital combined with the polarizable continuum model. The developed model is applied to analyze interactions in a prototypical zwitterionic system, sodium chloride in water, and it is shown that the large underestimation of the interaction in the original solvent screening based on local charges is successfully corrected. The model is also applied to a complex of the Trp-cage (PDB: 1L2Y ) miniprotein with an anionic ligand, and the physical factors determined protein-ligand binding in solution are unraveled.