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Correction to An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces.

results differ from those presented in ref 1 (Figures 3 and 4); for example, the doubly bound (DB) state is now less stable than the singly bound (SB) state by a few kcal/mol, and the barriers that separate different states (DB, SB, and UB) are notably lower. However, the key observation remains the same; that is, the dominant barrier height from the 1D-PMFs is substantially different from the 2D result (by ∼6 kcal/mol), highlighting the importance of explicitly considering desolvation to binding free energy calculations. Therefore, the main conclusions from ref 1 remain valid. ■ REFERENCES (1) Mori, T.; Hamers, R. J.; Pedersen, J. A.; Cui, Q. An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces. J. Chem. Theory Comput. 2013, 9, 5059−5069. (2) Schneider, J.; Ciacchi, L. C. A Classical Potential to Model the Adsorption of Biological Molecules on Oxidized Titanium Surfaces. J. Chem. Theory Comput. 2011, 7, 473−484.