Planar or nonplanar: What is the structure of urea in aqueous solution?
(2007) In The Journal of Physical Chemistry Part B 111(39). p.11511-11515- Abstract
- A combined quantum chemical statistical mechanical method has been used to study the solvation of urea in water, with emphasis on the structure of urea. The model system consists of three parts: a Hartree-Fock quantum chemical core, 99 water molecules described with a polarizable force-field, and a dielectric continuum. A free-energy profile along the transition of urea from planar to a nonplanar structure is calculated. This mode in aqueous solution is found to be floppy. That is, the structure of urea in water is not well-defined because the planar to nonplanar transition requires an energy of the order of the thermal energy at room temperature. We discuss the implications of this finding for simulation studies of urea in polar... (More)
- A combined quantum chemical statistical mechanical method has been used to study the solvation of urea in water, with emphasis on the structure of urea. The model system consists of three parts: a Hartree-Fock quantum chemical core, 99 water molecules described with a polarizable force-field, and a dielectric continuum. A free-energy profile along the transition of urea from planar to a nonplanar structure is calculated. This mode in aqueous solution is found to be floppy. That is, the structure of urea in water is not well-defined because the planar to nonplanar transition requires an energy of the order of the thermal energy at room temperature. We discuss the implications of this finding for simulation studies of urea in polar environments like water and proteins. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/656008
- author
- Hermida-Ramon, Jose Manuel ; Öhrn, Anders LU and Karlström, Gunnar LU
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of Physical Chemistry Part B
- volume
- 111
- issue
- 39
- pages
- 11511 - 11515
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000249838600025
- scopus:35349029315
- pmid:17850134
- ISSN
- 1520-5207
- DOI
- 10.1021/jp073579x
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- ecc94ee6-b3b4-46a0-8205-c93e1a584f04 (old id 656008)
- date added to LUP
- 2016-04-01 16:14:17
- date last changed
- 2023-04-08 00:37:31
@article{ecc94ee6-b3b4-46a0-8205-c93e1a584f04,
abstract = {{A combined quantum chemical statistical mechanical method has been used to study the solvation of urea in water, with emphasis on the structure of urea. The model system consists of three parts: a Hartree-Fock quantum chemical core, 99 water molecules described with a polarizable force-field, and a dielectric continuum. A free-energy profile along the transition of urea from planar to a nonplanar structure is calculated. This mode in aqueous solution is found to be floppy. That is, the structure of urea in water is not well-defined because the planar to nonplanar transition requires an energy of the order of the thermal energy at room temperature. We discuss the implications of this finding for simulation studies of urea in polar environments like water and proteins.}},
author = {{Hermida-Ramon, Jose Manuel and Öhrn, Anders and Karlström, Gunnar}},
issn = {{1520-5207}},
language = {{eng}},
number = {{39}},
pages = {{11511--11515}},
publisher = {{The American Chemical Society (ACS)}},
series = {{The Journal of Physical Chemistry Part B}},
title = {{Planar or nonplanar: What is the structure of urea in aqueous solution?}},
url = {{http://dx.doi.org/10.1021/jp073579x}},
doi = {{10.1021/jp073579x}},
volume = {{111}},
year = {{2007}},
}