Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction

Autores
Ferrara, Carlos Gaston; Chara, Osvaldo; Grigera, Jose Raul
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Due to the importance of the hydrophobic interaction in protein folding, we decided to study the effect of pressure and temperature on the phase transitions of non-polar solutes in water, and thereby their solubility, using molecular dynamics simulations. The main results are: (1) within a certain range, temperature induces the aggregation of Lennard-Jones particles in water; and (2) pressure induces disaggregation of the formed clusters. From the simulated data, a non-monotonic coexistence curve for the binary system was obtained, from which a critical point of Tc = 383 ± 9 K and pc = 937 ± 11 bar was determined. The results are in accordance with previous experimental evidence involving transitions of hydrocarbons in water mixtures, and protein unfolding.
Fil: Ferrara, Carlos Gaston. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Chara, Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Grigera, Jose Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Materia
hydrophobic interaction
molecular dynamics
water structure
SPC/E
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/268300
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interactionFerrara, Carlos GastonChara, OsvaldoGrigera, Jose Raulhydrophobic interactionmolecular dynamicswater structureSPC/Ehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Due to the importance of the hydrophobic interaction in protein folding, we decided to study the effect of pressure and temperature on the phase transitions of non-polar solutes in water, and thereby their solubility, using molecular dynamics simulations. The main results are: (1) within a certain range, temperature induces the aggregation of Lennard-Jones particles in water; and (2) pressure induces disaggregation of the formed clusters. From the simulated data, a non-monotonic coexistence curve for the binary system was obtained, from which a critical point of Tc = 383 ± 9 K and pc = 937 ± 11 bar was determined. The results are in accordance with previous experimental evidence involving transitions of hydrocarbons in water mixtures, and protein unfolding.Fil: Ferrara, Carlos Gaston. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaFil: Chara, Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaFil: Grigera, Jose Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaAmerican Institute of Physics2012-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/268300Ferrara, Carlos Gaston; Chara, Osvaldo; Grigera, Jose Raul; Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction; American Institute of Physics; Journal of Chemical Physics; 137; 13; 10-2012; 1-50021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/aip/jcp/article-abstract/137/13/135104/191279/Aggregation-of-non-polar-solutes-in-water-at?redirectedFrom=fulltextinfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4755752info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:56Zoai:ri.conicet.gov.ar:11336/268300instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:06:56.408CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction
title Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction
spellingShingle Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction
Ferrara, Carlos Gaston
hydrophobic interaction
molecular dynamics
water structure
SPC/E
title_short Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction
title_full Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction
title_fullStr Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction
title_full_unstemmed Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction
title_sort Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction
dc.creator.none.fl_str_mv Ferrara, Carlos Gaston
Chara, Osvaldo
Grigera, Jose Raul
author Ferrara, Carlos Gaston
author_facet Ferrara, Carlos Gaston
Chara, Osvaldo
Grigera, Jose Raul
author_role author
author2 Chara, Osvaldo
Grigera, Jose Raul
author2_role author
author
dc.subject.none.fl_str_mv hydrophobic interaction
molecular dynamics
water structure
SPC/E
topic hydrophobic interaction
molecular dynamics
water structure
SPC/E
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Due to the importance of the hydrophobic interaction in protein folding, we decided to study the effect of pressure and temperature on the phase transitions of non-polar solutes in water, and thereby their solubility, using molecular dynamics simulations. The main results are: (1) within a certain range, temperature induces the aggregation of Lennard-Jones particles in water; and (2) pressure induces disaggregation of the formed clusters. From the simulated data, a non-monotonic coexistence curve for the binary system was obtained, from which a critical point of Tc = 383 ± 9 K and pc = 937 ± 11 bar was determined. The results are in accordance with previous experimental evidence involving transitions of hydrocarbons in water mixtures, and protein unfolding.
Fil: Ferrara, Carlos Gaston. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Chara, Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Grigera, Jose Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
description Due to the importance of the hydrophobic interaction in protein folding, we decided to study the effect of pressure and temperature on the phase transitions of non-polar solutes in water, and thereby their solubility, using molecular dynamics simulations. The main results are: (1) within a certain range, temperature induces the aggregation of Lennard-Jones particles in water; and (2) pressure induces disaggregation of the formed clusters. From the simulated data, a non-monotonic coexistence curve for the binary system was obtained, from which a critical point of Tc = 383 ± 9 K and pc = 937 ± 11 bar was determined. The results are in accordance with previous experimental evidence involving transitions of hydrocarbons in water mixtures, and protein unfolding.
publishDate 2012
dc.date.none.fl_str_mv 2012-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/268300
Ferrara, Carlos Gaston; Chara, Osvaldo; Grigera, Jose Raul; Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction; American Institute of Physics; Journal of Chemical Physics; 137; 13; 10-2012; 1-5
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/268300
identifier_str_mv Ferrara, Carlos Gaston; Chara, Osvaldo; Grigera, Jose Raul; Aggregation of non-polar solutes in water at different pressures and temperatures: The role of hydrophobic interaction; American Institute of Physics; Journal of Chemical Physics; 137; 13; 10-2012; 1-5
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/aip/jcp/article-abstract/137/13/135104/191279/Aggregation-of-non-polar-solutes-in-water-at?redirectedFrom=fulltext
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4755752
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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