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Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a largely unsolved problem, which is mainly due to the complex nature of the water-solute interactions. In this letter we develop a scheme for the determination of the electrostatic contribution to the solvation free energy of charged molecules based on nonlocal electrostatics involving a minimal parameter set which in particular allows to introduce atomic radii in a consistent way. We test our approach on simple ions and small molecules for which both experimental results and other theoretical descriptions are available for quantitative comparison. We conclude that our approach is both physically transparent and quantitatively reliable.
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD) simulations of liquid water at various temperatures form the basis o
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is broken. This causes a problem in the evaluation of electrostatic interac
The accurate modeling of the dielectric properties of water is crucial for many applications in physics, computational chemistry and molecular biology. This becomes possible in the framework of nonlocal electrostatics, for which we propose a novel fo
In the present work, we investigate the ionization of molecules of biological interest by the impact of multicharged ions in the intermediate to high energy range. We performed full non-perturbative distorted-wave calculations (CDW) for thirty-six co
Transitional metal ions widely exist in biological environments and are crucial to many life-sustaining physiological processes. Recently, transition metal ion such as Cu$^{2+}$, Zn$^{2+}$, Ni$^{2+}$, have been shown can increase the solubilities of