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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...

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Detalles Bibliográficos
Autores principales: Rogers, T. Ryan, Wang, Feng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: AIP Publishing LLC 2020
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.
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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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