On the nature of hydrogen bonding between the phosphatidylcholine head group and water and dimethylsulfoxide
(2013) In Chemical Physics 410. p.31-36- Abstract
- Molecular dynamics simulations are used to provide a detailed investigation of the hydrogen bond networks around the phosphatidylcholine (PC) head group in 1,2-dipropionyl-sn-glycero-3-phosphocholine in pure water, 10 mol.% and 30 mol.% dimethylsulfoxide (DMSO)-water solutions. Specifically, it is observed that DMSO replaces those water molecules that are within the first solvation shell of the choline, phosphate and ester groups of the PC head group, but are not hydrogen-bonded to the group. The effect of the presence of DMSO on the hydrogen bond network around the PC head groups of the lipid changes with the concentration of DMSO. In comparison to the hydrogen bond network observed in the pure water system, the number of hydrogen-bonded... (More)
- Molecular dynamics simulations are used to provide a detailed investigation of the hydrogen bond networks around the phosphatidylcholine (PC) head group in 1,2-dipropionyl-sn-glycero-3-phosphocholine in pure water, 10 mol.% and 30 mol.% dimethylsulfoxide (DMSO)-water solutions. Specifically, it is observed that DMSO replaces those water molecules that are within the first solvation shell of the choline, phosphate and ester groups of the PC head group, but are not hydrogen-bonded to the group. The effect of the presence of DMSO on the hydrogen bond network around the PC head groups of the lipid changes with the concentration of DMSO. In comparison to the hydrogen bond network observed in the pure water system, the number of hydrogen-bonded chains of solvent molecules increases slightly for the 10 mol.% DMSO system, while, in the 30 mol.% DMSO system, the number of hydrogen-bonded chains of solvent molecules decreases. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4250696
- author
- Dabkowska, Aleksandra LU ; Lawrence, M. Jayne ; McLain, Sylvia E. and Lorenz, Christian D.
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics
- volume
- 410
- pages
- 31 - 36
- publisher
- Elsevier
- external identifiers
-
- scopus:84872156286
- ISSN
- 0301-0104
- DOI
- 10.1016/j.chemphys.2012.10.016
- language
- English
- LU publication?
- no
- id
- 54da78f8-164f-45ab-9e8a-8c8ddc4fd334 (old id 4250696)
- date added to LUP
- 2016-04-01 14:15:22
- date last changed
- 2022-01-27 23:39:50
@article{54da78f8-164f-45ab-9e8a-8c8ddc4fd334,
abstract = {{Molecular dynamics simulations are used to provide a detailed investigation of the hydrogen bond networks around the phosphatidylcholine (PC) head group in 1,2-dipropionyl-sn-glycero-3-phosphocholine in pure water, 10 mol.% and 30 mol.% dimethylsulfoxide (DMSO)-water solutions. Specifically, it is observed that DMSO replaces those water molecules that are within the first solvation shell of the choline, phosphate and ester groups of the PC head group, but are not hydrogen-bonded to the group. The effect of the presence of DMSO on the hydrogen bond network around the PC head groups of the lipid changes with the concentration of DMSO. In comparison to the hydrogen bond network observed in the pure water system, the number of hydrogen-bonded chains of solvent molecules increases slightly for the 10 mol.% DMSO system, while, in the 30 mol.% DMSO system, the number of hydrogen-bonded chains of solvent molecules decreases.}},
author = {{Dabkowska, Aleksandra and Lawrence, M. Jayne and McLain, Sylvia E. and Lorenz, Christian D.}},
issn = {{0301-0104}},
language = {{eng}},
pages = {{31--36}},
publisher = {{Elsevier}},
series = {{Chemical Physics}},
title = {{On the nature of hydrogen bonding between the phosphatidylcholine head group and water and dimethylsulfoxide}},
url = {{http://dx.doi.org/10.1016/j.chemphys.2012.10.016}},
doi = {{10.1016/j.chemphys.2012.10.016}},
volume = {{410}},
year = {{2013}},
}