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Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface

Wernersson, E. ; Heyda, J. ; Vazdar, M. ; Lund, Mikael LU orcid ; Mason, P. E. and Jungwirth, P. (2011) In The Journal of Physical Chemistry Part B 115(43). p.12521-12526
Abstract
The behavior of guanidinium chloride at the surface of aqueous solutions is investigated using classical molecular dynamics (MD) simulations. It is found that the population of guanidinium ions oriented parallel to the interface is greater in the surface region than in bulk. The opposite is true for ions in other orientations. Overall, guanidinium chloride is depleted in the surface region, in agreement with the fact that the addition of guanidinium chloride increases the surface tension of water. The orientational dependence of the surface affinity of the guanidinium cation is related to its anisotropic hydration. To bring the ion to the surface in the parallel orientation does not require hydrogen bonds to be broken, in contrast to other... (More)
The behavior of guanidinium chloride at the surface of aqueous solutions is investigated using classical molecular dynamics (MD) simulations. It is found that the population of guanidinium ions oriented parallel to the interface is greater in the surface region than in bulk. The opposite is true for ions in other orientations. Overall, guanidinium chloride is depleted in the surface region, in agreement with the fact that the addition of guanidinium chloride increases the surface tension of water. The orientational dependence of the surface affinity of the guanidinium cation is related to its anisotropic hydration. To bring the ion to the surface in the parallel orientation does not require hydrogen bonds to be broken, in contrast to other orientations. The surface enrichment of parallel-oriented guanidinium indicates that its solvation is more favorable near the surface than in bulk solution for this orientation. The dependence of the bulk and surface properties of guanidinium on the force field parameters is also investigated. Despite significant quantitative differences between the force fields, the surface behavior is qualitatively robust. The implications for the orientations of the guanidinium groups of arginine side chains on protein surfaces are also outlined. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
115
issue
43
pages
12521 - 12526
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000296169900022
  • scopus:80054988916
  • pmid:21985190
ISSN
1520-5207
DOI
10.1021/jp207499s
language
English
LU publication?
yes
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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
9cf28f39-b44a-4488-987b-d8d5e81efb5d (old id 2300045)
date added to LUP
2016-04-01 14:56:58
date last changed
2021-02-17 02:42:48
@article{9cf28f39-b44a-4488-987b-d8d5e81efb5d,
  abstract     = {The behavior of guanidinium chloride at the surface of aqueous solutions is investigated using classical molecular dynamics (MD) simulations. It is found that the population of guanidinium ions oriented parallel to the interface is greater in the surface region than in bulk. The opposite is true for ions in other orientations. Overall, guanidinium chloride is depleted in the surface region, in agreement with the fact that the addition of guanidinium chloride increases the surface tension of water. The orientational dependence of the surface affinity of the guanidinium cation is related to its anisotropic hydration. To bring the ion to the surface in the parallel orientation does not require hydrogen bonds to be broken, in contrast to other orientations. The surface enrichment of parallel-oriented guanidinium indicates that its solvation is more favorable near the surface than in bulk solution for this orientation. The dependence of the bulk and surface properties of guanidinium on the force field parameters is also investigated. Despite significant quantitative differences between the force fields, the surface behavior is qualitatively robust. The implications for the orientations of the guanidinium groups of arginine side chains on protein surfaces are also outlined.},
  author       = {Wernersson, E. and Heyda, J. and Vazdar, M. and Lund, Mikael and Mason, P. E. and Jungwirth, P.},
  issn         = {1520-5207},
  language     = {eng},
  number       = {43},
  pages        = {12521--12526},
  publisher    = {The American Chemical Society (ACS)},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface},
  url          = {http://dx.doi.org/10.1021/jp207499s},
  doi          = {10.1021/jp207499s},
  volume       = {115},
  year         = {2011},
}