Molecular properties of astaxanthin in water/ethanol solutions from computer simulations
(2016) In The Journal of Physical Chemistry Part 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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/2af2fa35-3a87-4587-bc27-cfadff727a8b
- author
- Karki, Khadga Jung LU ; Samanta, Susruta and Roccatano, Danilo
- publishing date
- 2016-09-08
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of Physical Chemistry Part B
- volume
- 120
- issue
- 35
- pages
- 9322 - 9328
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:84986570933
- pmid:27536854
- ISSN
- 1520-5207
- 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
- 2022-02-14 22:47:42
@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 = {{1520-5207}},
language = {{eng}},
month = {{09}},
number = {{35}},
pages = {{9322--9328}},
publisher = {{The American Chemical Society (ACS)}},
series = {{The Journal of Physical Chemistry Part B}},
title = {{Molecular properties of astaxanthin in water/ethanol solutions from computer simulations}},
url = {{http://dx.doi.org/10.1021/acs.jpcb.6b06055}},
doi = {{10.1021/acs.jpcb.6b06055}},
volume = {{120}},
year = {{2016}},
}