Mostrar el registro sencillo del ítem
dc.contributor.author
Morozova, Tatiana I.
dc.contributor.author
García, Nicolás
dc.contributor.author
Barrat, Jean Louis
dc.date.available
2023-07-26T15:12:51Z
dc.date.issued
2022-03-24
dc.identifier.citation
Morozova, Tatiana I.; García, Nicolás; Barrat, Jean Louis; Temperature dependence of thermodynamic, dynamical, and dielectric properties of water models; American Institute of Physics; Journal of Chemical Physics; 156; 12; 24-3-2022; 1-3
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/205606
dc.description.abstract
We investigate the temperature dependence of thermodynamic (density and isobaric heat capacity), dynamical (self-diffusion coefficient and shear viscosity), and dielectric properties of several water models, such as the commonly employed TIP3P water model, the well-established four-point water model TIP4P-2005, and the recently developed four-point water model TIP4P-D. We focus on the temperature range of interest for the field of computational biophysics and soft matter (280–350 K). The four-point water models lead to a spectacularly improved agreement with experimental data, strongly suggesting that the use of more modern parameterizations should be favored compared to the more traditional TIP3P for modeling temperature-dependent phenomena in biomolecular systems.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
WATER MODELS
dc.subject
IDPS SIMULATIONS
dc.subject
EXPLICIT SOLVENT
dc.subject.classification
Física de los Materiales Condensados
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Temperature dependence of thermodynamic, dynamical, and dielectric properties of water models
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-06T21:52:13Z
dc.identifier.eissn
1089-7690
dc.journal.volume
156
dc.journal.number
12
dc.journal.pagination
1-3
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Morozova, Tatiana I.. Institut Laue Langevin; Francia
dc.description.fil
Fil: García, Nicolás. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil
Fil: Barrat, Jean Louis. Institut Laue Langevin; Francia. Universite Grenoble Alpes; Francia
dc.journal.title
Journal of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/5.0079003
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/5.0079003
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/aip/jcp/article/156/12/126101/2841151/Temperature-dependence-of-thermodynamic-dynamical
Archivos asociados