Abstract
The precise description of solute-water interactions is essential to understand the chemo-physical nature in hydration processes. Such a hydration thermodynamics for various solutes has been explored by means of explicit or implicit solvation methods. Using the Poisson-Boltzmann solvation model, the implicit models are well designed to reasonably predict the hydration free energies of polar solutes. The implicit model, however, is known to have shortcomings in estimating those for non-polar aromatic compounds. To investigate a cause of error, we employed a novel systematic framework of quantum-mechanical/molecular-mechanical (QM/MM) coupling protocol in explicit solvation manner, termed DFT-CES, based on the grid-based mean-field treatment. With the aid of DFT-CES, we delved into multiple energy parts, thereby comparing DFT-CES and PB models component-by-component. By applying the modified PB model to estimate the hydration free energies of non-polar solutes, we find a possibility to improve the predictability of PB models. We expect that this study could shed light on providing an accurate route to study the hydration thermodynamics for various solute compounds.
Highlights
Hydration is a key phenomenon, which governs the chemo-physical processes occurring in an aqueous solution [1]
By means of non-covalent interactions among solutes and solvents, hydration largely affects the thermodynamics of the various processes in water and, is often critical in determining the energetics of chemical reaction [2], bio-molecular association [3,4], structural stabilization of protein and nucleic acids [4,5,6,7,8] and self-assembly [9]
We examined the thermodynamic properties in the hydration process of non-polar aromatic compounds
Summary
Hydration is a key phenomenon, which governs the chemo-physical processes occurring in an aqueous solution [1]. By means of non-covalent interactions among solutes and solvents, hydration largely affects the thermodynamics of the various processes in water and, is often critical in determining the energetics of chemical reaction [2], bio-molecular association [3,4], structural stabilization of protein and nucleic acids [4,5,6,7,8] and self-assembly [9]. According to Ben-Naim’s definition, hydration free energy is the free-energy change associated with a transfer of an isolated solute in gas-phase into water [10,11,12]. These so-called solvation models treat the Molecules 2018, 23, 2927; doi:10.3390/molecules23112927 www.mdpi.com/journal/molecules
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