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Molecules 2018, 23(11), 2927; https://doi.org/10.3390/molecules23112927

Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models

1
Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 34141, Korea
2
Division of Chemical Engineering and Bioengineering, Kangwon National University, Chuncheon, Gangwon-do 24341, Korea
*
Authors to whom correspondence should be addressed.
Academic Editors: Hai Lin and Donald G. Truhlar
Received: 10 October 2018 / Revised: 5 November 2018 / Accepted: 7 November 2018 / Published: 9 November 2018
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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. View Full-Text
Keywords: hydration; non-polar solute; implicit solvation; π-water hydrogen bonding; coupled QM/MM hydration; non-polar solute; implicit solvation; π-water hydrogen bonding; coupled QM/MM
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Lee, H.; Lim, H.-K.; Kim, H. Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models. Molecules 2018, 23, 2927.

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