(121c) A Simple Statistical Mechanical Based Solvation Model

Solvation plays key role in determining the molecular interactions in aqueous solution. Molecular simulations today model water explicitly, which is computationally expensive, or implicitly, which miss much of the interfacial physics. This solvation model is based upon our recent quantitatively accurate statistical mechanical based water model that captures liquid water properties across temperature and pressure. It has the advantages of being efficient over explicit models because it is a computation, not a simulation. It analytically calculates water's tetrahedral hydrogen bonds and their loss at the interface with solutes and captures the translational symmetry of water molecules in the first solvation shell. This allows it to capture the interfacial physics more accurately than continuum implicit models. Now we further develop this model by capturing the ion’s effect on the first shell water and solvation. We think that further developments of this solvation model will bring this approach into computational modeling of large scale physical and biophysical systems with more fidelity and efficiently.