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

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...

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Main Authors: Hankyul Lee, Hyung-Kyu Lim, Hyungjun Kim
Format: Article
Language:English
Published: MDPI AG 2018-11-01
Series:Molecules
Subjects:
Online Access:https://www.mdpi.com/1420-3049/23/11/2927
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author Hankyul Lee
Hyung-Kyu Lim
Hyungjun Kim
author_facet Hankyul Lee
Hyung-Kyu Lim
Hyungjun Kim
author_sort Hankyul Lee
collection DOAJ
description 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.
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spelling doaj.art-db8d012e2ff94b21b94629cef0f798292022-12-22T00:48:59ZengMDPI AGMolecules1420-30492018-11-012311292710.3390/molecules23112927molecules23112927Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation ModelsHankyul Lee0Hyung-Kyu Lim1Hyungjun Kim2Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 34141, KoreaDivision of Chemical Engineering and Bioengineering, Kangwon National University, Chuncheon, Gangwon-do 24341, KoreaDepartment of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 34141, KoreaThe 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.https://www.mdpi.com/1420-3049/23/11/2927hydrationnon-polar soluteimplicit solvationπ-water hydrogen bondingcoupled QM/MM
spellingShingle Hankyul Lee
Hyung-Kyu Lim
Hyungjun Kim
Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models
Molecules
hydration
non-polar solute
implicit solvation
π-water hydrogen bonding
coupled QM/MM
title Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models
title_full Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models
title_fullStr Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models
title_full_unstemmed Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models
title_short Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models
title_sort hydration thermodynamics of non polar aromatic hydrocarbons comparison of implicit and explicit solvation models
topic hydration
non-polar solute
implicit solvation
π-water hydrogen bonding
coupled QM/MM
url https://www.mdpi.com/1420-3049/23/11/2927
work_keys_str_mv AT hankyullee hydrationthermodynamicsofnonpolararomatichydrocarbonscomparisonofimplicitandexplicitsolvationmodels
AT hyungkyulim hydrationthermodynamicsofnonpolararomatichydrocarbonscomparisonofimplicitandexplicitsolvationmodels
AT hyungjunkim hydrationthermodynamicsofnonpolararomatichydrocarbonscomparisonofimplicitandexplicitsolvationmodels