Polarization-consistent force field for ketones
Autor(a) principal: | |
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Data de Publicação: | 2023 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10773/37909 |
Resumo: | Ketones are some of the most widely used solvents, with a variety of applications. In addition, molecules with ketone functional groups feature prominently in pharmaceutical APIs. However, they present a particular challenge for modelling, particularly when considering solutions and mixtures. In this paper, we present a new classical nonpolarizable model for ketones, based on our recently-proposed Polarization-Consistent Approach (PolCA). PolCA is based on a theoretically-grounded consideration of polarization effects in a nonpolarizable framework, which lead to an optimal selection of the model’s effective dipole moment and point charges, as well as to the derivation of post facto corrections for solvation free energy and dielectric constant predictions. This allows us to effectively account for the missing effects of polarization in a computationally expedient way. At the core of this approach is a realistic estimate of the dipole moment of ketones in the liquid phase, which we obtain by applying the recently-developed Self-Consistent Electrostatic Embedding (SCEE) method. The new model, developed under this paradigm, provides significantly improved predictions over the state-of-the-art TraPPE model, and shows improved transferability to heterogeneous systems. |
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Polarization-consistent force field for ketonesForce fieldsPolarizationSolvationMolecular dynamicsPoint chargesKetones are some of the most widely used solvents, with a variety of applications. In addition, molecules with ketone functional groups feature prominently in pharmaceutical APIs. However, they present a particular challenge for modelling, particularly when considering solutions and mixtures. In this paper, we present a new classical nonpolarizable model for ketones, based on our recently-proposed Polarization-Consistent Approach (PolCA). PolCA is based on a theoretically-grounded consideration of polarization effects in a nonpolarizable framework, which lead to an optimal selection of the model’s effective dipole moment and point charges, as well as to the derivation of post facto corrections for solvation free energy and dielectric constant predictions. This allows us to effectively account for the missing effects of polarization in a computationally expedient way. At the core of this approach is a realistic estimate of the dipole moment of ketones in the liquid phase, which we obtain by applying the recently-developed Self-Consistent Electrostatic Embedding (SCEE) method. The new model, developed under this paradigm, provides significantly improved predictions over the state-of-the-art TraPPE model, and shows improved transferability to heterogeneous systems.Elsevier2023-05-26T14:32:31Z2023-08-01T00:00:00Z2023-08-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/37909eng0167-732210.1016/j.molliq.2023.122070Barrera, Maria CeciliaCree, JordanGomes, José R.B.Jorge, Miguelinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-22T12:14:01Zoai:ria.ua.pt:10773/37909Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:08:27.503394Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Polarization-consistent force field for ketones |
title |
Polarization-consistent force field for ketones |
spellingShingle |
Polarization-consistent force field for ketones Barrera, Maria Cecilia Force fields Polarization Solvation Molecular dynamics Point charges |
title_short |
Polarization-consistent force field for ketones |
title_full |
Polarization-consistent force field for ketones |
title_fullStr |
Polarization-consistent force field for ketones |
title_full_unstemmed |
Polarization-consistent force field for ketones |
title_sort |
Polarization-consistent force field for ketones |
author |
Barrera, Maria Cecilia |
author_facet |
Barrera, Maria Cecilia Cree, Jordan Gomes, José R.B. Jorge, Miguel |
author_role |
author |
author2 |
Cree, Jordan Gomes, José R.B. Jorge, Miguel |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Barrera, Maria Cecilia Cree, Jordan Gomes, José R.B. Jorge, Miguel |
dc.subject.por.fl_str_mv |
Force fields Polarization Solvation Molecular dynamics Point charges |
topic |
Force fields Polarization Solvation Molecular dynamics Point charges |
description |
Ketones are some of the most widely used solvents, with a variety of applications. In addition, molecules with ketone functional groups feature prominently in pharmaceutical APIs. However, they present a particular challenge for modelling, particularly when considering solutions and mixtures. In this paper, we present a new classical nonpolarizable model for ketones, based on our recently-proposed Polarization-Consistent Approach (PolCA). PolCA is based on a theoretically-grounded consideration of polarization effects in a nonpolarizable framework, which lead to an optimal selection of the model’s effective dipole moment and point charges, as well as to the derivation of post facto corrections for solvation free energy and dielectric constant predictions. This allows us to effectively account for the missing effects of polarization in a computationally expedient way. At the core of this approach is a realistic estimate of the dipole moment of ketones in the liquid phase, which we obtain by applying the recently-developed Self-Consistent Electrostatic Embedding (SCEE) method. The new model, developed under this paradigm, provides significantly improved predictions over the state-of-the-art TraPPE model, and shows improved transferability to heterogeneous systems. |
publishDate |
2023 |
dc.date.none.fl_str_mv |
2023-05-26T14:32:31Z 2023-08-01T00:00:00Z 2023-08-01 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10773/37909 |
url |
http://hdl.handle.net/10773/37909 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
0167-7322 10.1016/j.molliq.2023.122070 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799137737108881408 |