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Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments
Force fields for four small molecules, methane, ethane, methanol, and ethanol, were created by force matching MP2 gradients computed with triple-zeta-quality basis sets using the Adaptive Force Matching method. Without fitting to any experimental properties, the force fields created were able to pre...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
AIP Publishing LLC
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7771999/ https://www.ncbi.nlm.nih.gov/pubmed/33380083 http://dx.doi.org/10.1063/5.0035032 |
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author | Rogers, T. Ryan Wang, Feng |
author_facet | Rogers, T. Ryan Wang, Feng |
author_sort | Rogers, T. Ryan |
collection | PubMed |
description | Force fields for four small molecules, methane, ethane, methanol, and ethanol, were created by force matching MP2 gradients computed with triple-zeta-quality basis sets using the Adaptive Force Matching method. Without fitting to any experimental properties, the force fields created were able to predict hydration free energies, enthalpies of hydration, and diffusion constants in excellent agreements with experiments. The root mean square error for the predicted hydration free energies is within 1 kJ/mol of experimental measurements of Ben-Naim et al. [J. Chem. Phys. 81(4), 2016–2027 (1984)]. The good prediction of hydration free energies is particularly noteworthy, as it is an important fundamental property. Similar hydration free energies of ethane relative to methane and of ethanol relative to methanol are attributed to a near cancellation of cavitation penalty and favorable contributions from dispersion and Coulombic interactions as a result of the additional methyl group. |
format | Online Article Text |
id | pubmed-7771999 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | AIP Publishing LLC |
record_format | MEDLINE/PubMed |
spelling | pubmed-77719992021-01-06 Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments Rogers, T. Ryan Wang, Feng J Chem Phys ARTICLES Force fields for four small molecules, methane, ethane, methanol, and ethanol, were created by force matching MP2 gradients computed with triple-zeta-quality basis sets using the Adaptive Force Matching method. Without fitting to any experimental properties, the force fields created were able to predict hydration free energies, enthalpies of hydration, and diffusion constants in excellent agreements with experiments. The root mean square error for the predicted hydration free energies is within 1 kJ/mol of experimental measurements of Ben-Naim et al. [J. Chem. Phys. 81(4), 2016–2027 (1984)]. The good prediction of hydration free energies is particularly noteworthy, as it is an important fundamental property. Similar hydration free energies of ethane relative to methane and of ethanol relative to methanol are attributed to a near cancellation of cavitation penalty and favorable contributions from dispersion and Coulombic interactions as a result of the additional methyl group. AIP Publishing LLC 2020-12-28 2020-12-28 /pmc/articles/PMC7771999/ /pubmed/33380083 http://dx.doi.org/10.1063/5.0035032 Text en © 2020 Author(s). 0021-9606/2020/153(24)/244505/14/$0.00 All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | ARTICLES Rogers, T. Ryan Wang, Feng Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments |
title | Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments |
title_full | Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments |
title_fullStr | Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments |
title_full_unstemmed | Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments |
title_short | Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments |
title_sort | accurate mp2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments |
topic | ARTICLES |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7771999/ https://www.ncbi.nlm.nih.gov/pubmed/33380083 http://dx.doi.org/10.1063/5.0035032 |
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