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Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C–H bond order parameters and effective correlation times in a POPC-GM3 bilayer

Fridolf, Simon LU ; Koder Hamid, Mona LU ; Svenningsson, Leo LU ; Skepö, Marie LU ; Sparr, Emma LU and Topgaard, Daniel LU (2022) In Physical Chemistry Chemical Physics 24(41). p.25588-25601
Abstract
Glycolipids such as gangliosides affect the properties of lipid
membranes and in extension the interactions between membranes and other
biomolecules like proteins. To better understand how the properties of
individual lipid molecules can contribute to shape the functional
aspects of a membrane, the spatial restriction and dynamics of C–H bond
segments can be measured using nuclear magnetic resonance (NMR)
spectroscopy. We combine solid-state NMR spectroscopy with all-atom
molecular dynamics (MD) simulations to investigate how ganglioside GM3
affects the bilayer structure and dynamics of C–H bond segments. These
two methods yield reorientational correlation functions, molecular
profiles of... (More)
Glycolipids such as gangliosides affect the properties of lipid
membranes and in extension the interactions between membranes and other
biomolecules like proteins. To better understand how the properties of
individual lipid molecules can contribute to shape the functional
aspects of a membrane, the spatial restriction and dynamics of C–H bond
segments can be measured using nuclear magnetic resonance (NMR)
spectroscopy. We combine solid-state NMR spectroscopy with all-atom
molecular dynamics (MD) simulations to investigate how ganglioside GM3
affects the bilayer structure and dynamics of C–H bond segments. These
two methods yield reorientational correlation functions, molecular
profiles of C–H bond order parameters |SCH| and effective correlation times τe,
which we compare for lipids in POPC bilayers with and without 30 mol%
GM3. Our results revealed that all C–H segments of POPC reorient slower
in the presence of GM3 and that the defining features of the GM3-POPC
bilayer lie in the GM3 headgroup; it gives the bilayer an extended
headgroup layer with high order (|SCH| up to 0.3–0.4) and slow dynamics (τe up to 100 ns), a character that may be mechanistically important in ganglioside interactions with other biomolecules. (Less)
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author
; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
24
issue
41
pages
14 pages
publisher
Royal Society of Chemistry
external identifiers
  • scopus:85140932996
ISSN
1463-9084
DOI
10.1039/D2CP02860C
language
English
LU publication?
yes
id
a0e9669e-d9d5-429c-b6de-a704c556a7a4
date added to LUP
2022-10-30 14:12:45
date last changed
2023-04-09 19:32:41
@article{a0e9669e-d9d5-429c-b6de-a704c556a7a4,
  abstract     = {{Glycolipids such as gangliosides affect the properties of lipid <br>
membranes and in extension the interactions between membranes and other <br>
biomolecules like proteins. To better understand how the properties of <br>
individual lipid molecules can contribute to shape the functional <br>
aspects of a membrane, the spatial restriction and dynamics of C–H bond <br>
segments can be measured using nuclear magnetic resonance (NMR) <br>
spectroscopy. We combine solid-state NMR spectroscopy with all-atom <br>
molecular dynamics (MD) simulations to investigate how ganglioside GM3 <br>
affects the bilayer structure and dynamics of C–H bond segments. These <br>
two methods yield reorientational correlation functions, molecular <br>
profiles of C–H bond order parameters |<em>S</em><sub>CH</sub>| and effective correlation times <em>τ</em><sub>e</sub>,<br>
 which we compare for lipids in POPC bilayers with and without 30 mol% <br>
GM3. Our results revealed that all C–H segments of POPC reorient slower <br>
in the presence of GM3 and that the defining features of the GM3-POPC <br>
bilayer lie in the GM3 headgroup; it gives the bilayer an extended <br>
headgroup layer with high order (|<em>S</em><sub>CH</sub>| up to 0.3–0.4) and slow dynamics (<em>τ</em><sub>e</sub> up to 100 ns), a character that may be mechanistically important in ganglioside interactions with other biomolecules.}},
  author       = {{Fridolf, Simon and Koder Hamid, Mona and Svenningsson, Leo and Skepö, Marie and Sparr, Emma and Topgaard, Daniel}},
  issn         = {{1463-9084}},
  language     = {{eng}},
  month        = {{10}},
  number       = {{41}},
  pages        = {{25588--25601}},
  publisher    = {{Royal Society of Chemistry}},
  series       = {{Physical Chemistry Chemical Physics}},
  title        = {{Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C–H bond order parameters and effective correlation times in a POPC-GM3 bilayer}},
  url          = {{http://dx.doi.org/10.1039/D2CP02860C}},
  doi          = {{10.1039/D2CP02860C}},
  volume       = {{24}},
  year         = {{2022}},
}