Cargando…
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...
Autores principales: | , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2018
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6278349/ https://www.ncbi.nlm.nih.gov/pubmed/30423973 http://dx.doi.org/10.3390/molecules23112927 |
_version_ | 1783378345176596480 |
---|---|
author | Lee, Hankyul Lim, Hyung-Kyu Kim, Hyungjun |
author_facet | Lee, Hankyul Lim, Hyung-Kyu Kim, Hyungjun |
author_sort | Lee, Hankyul |
collection | PubMed |
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. |
format | Online Article Text |
id | pubmed-6278349 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-62783492018-12-13 Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models Lee, Hankyul Lim, Hyung-Kyu Kim, Hyungjun Molecules Article 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. MDPI 2018-11-09 /pmc/articles/PMC6278349/ /pubmed/30423973 http://dx.doi.org/10.3390/molecules23112927 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Lee, Hankyul Lim, Hyung-Kyu Kim, Hyungjun Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models |
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 | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6278349/ https://www.ncbi.nlm.nih.gov/pubmed/30423973 http://dx.doi.org/10.3390/molecules23112927 |
work_keys_str_mv | AT leehankyul hydrationthermodynamicsofnonpolararomatichydrocarbonscomparisonofimplicitandexplicitsolvationmodels AT limhyungkyu hydrationthermodynamicsofnonpolararomatichydrocarbonscomparisonofimplicitandexplicitsolvationmodels AT kimhyungjun hydrationthermodynamicsofnonpolararomatichydrocarbonscomparisonofimplicitandexplicitsolvationmodels |