Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface
Wernersson, E. ; Heyda, J. ; Vazdar, M. ; Lund, Mikael LU
; 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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/2300045
- author
- Wernersson, E.
; Heyda, J.
; Vazdar, M.
; Lund, Mikael
LU
; Mason, P. E.
and Jungwirth, P.
- organization
- publishing date
- 2011
- 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
- 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
- 9cf28f39-b44a-4488-987b-d8d5e81efb5d (old id 2300045)
- date added to LUP
- 2016-04-01 14:56:58
- date last changed
- 2023-04-07 05:57:31
@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}},
}