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Molecular properties of astaxanthin in water/ethanol solutions from computer simulations

Karki, Khadga Jung LU ; Samanta, Susruta and Roccatano, Danilo (2016) In Journal of Physical Chemistry B 120(35). p.9322-9328
Abstract
Astaxanthin (AXT) is a reference model of xanthophyll carotenoids, which is used in medicine and food industry, and has potential applications in nanotechnology. Because of its importance, there is a great interest in understanding its molecular properties and aggregation mechanism in water and mixed solvents. In this paper, we report a novel model of AXT for molecular dynamics simulation. The model is used to estimate different properties of the molecule in pure solutions and in water/ethanol mixtures. The calculated diffusion coefficients of AXT in pure water and ethanol are (3.22 ± 0.01) × 10–6 cm2 s–1 and (2.7 ± 0.4) × 10–6 cm2 s–1, respectively. Our simulations also show that the content of water plays a clear effect on the morphology... (More)
Astaxanthin (AXT) is a reference model of xanthophyll carotenoids, which is used in medicine and food industry, and has potential applications in nanotechnology. Because of its importance, there is a great interest in understanding its molecular properties and aggregation mechanism in water and mixed solvents. In this paper, we report a novel model of AXT for molecular dynamics simulation. The model is used to estimate different properties of the molecule in pure solutions and in water/ethanol mixtures. The calculated diffusion coefficients of AXT in pure water and ethanol are (3.22 ± 0.01) × 10–6 cm2 s–1 and (2.7 ± 0.4) × 10–6 cm2 s–1, respectively. Our simulations also show that the content of water plays a clear effect on the morphology of the AXT aggregation in water/ethanol mixture. In up to 75% (v/v) water concentration, a loosely connected network of dimers and trimers and two-dimensional array structures are observed. At higher water concentrations, AXT molecules form more compact three-dimensional structures that are preferentially solvated by the ethanol molecules. The ethanol preferential binding and the formation of a well connected hydrogen bonding network on these AXT clusters, suggest that such preferential solvation can play an important role in controlling the aggregate structure. (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry B
volume
120
issue
35
pages
9322 - 9328
publisher
The American Chemical Society
external identifiers
  • scopus:84986570933
ISSN
1089-5647
DOI
10.1021/acs.jpcb.6b06055
language
English
LU publication?
no
id
2af2fa35-3a87-4587-bc27-cfadff727a8b
date added to LUP
2017-10-25 14:26:36
date last changed
2017-11-02 03:00:03
@article{2af2fa35-3a87-4587-bc27-cfadff727a8b,
  abstract     = {Astaxanthin (AXT) is a reference model of xanthophyll carotenoids, which is used in medicine and food industry, and has potential applications in nanotechnology. Because of its importance, there is a great interest in understanding its molecular properties and aggregation mechanism in water and mixed solvents. In this paper, we report a novel model of AXT for molecular dynamics simulation. The model is used to estimate different properties of the molecule in pure solutions and in water/ethanol mixtures. The calculated diffusion coefficients of AXT in pure water and ethanol are (3.22 ± 0.01) × 10–6 cm2 s–1 and (2.7 ± 0.4) × 10–6 cm2 s–1, respectively. Our simulations also show that the content of water plays a clear effect on the morphology of the AXT aggregation in water/ethanol mixture. In up to 75% (v/v) water concentration, a loosely connected network of dimers and trimers and two-dimensional array structures are observed. At higher water concentrations, AXT molecules form more compact three-dimensional structures that are preferentially solvated by the ethanol molecules. The ethanol preferential binding and the formation of a well connected hydrogen bonding network on these AXT clusters, suggest that such preferential solvation can play an important role in controlling the aggregate structure.},
  author       = {Karki, Khadga Jung and Samanta, Susruta and Roccatano, Danilo},
  issn         = {1089-5647},
  language     = {eng},
  month        = {09},
  number       = {35},
  pages        = {9322--9328},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry B},
  title        = {Molecular properties of astaxanthin in water/ethanol solutions from computer simulations},
  url          = {http://dx.doi.org/10.1021/acs.jpcb.6b06055},
  volume       = {120},
  year         = {2016},
}