Marie Skepö
Professor
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
Author
Summary, in English
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.
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.
Department/s
- Physical Chemistry
- MultiPark: Multidisciplinary research focused on Parkinson´s disease
- Computational Chemistry
- eSSENCE: The e-Science Collaboration
Publishing year
2022-10-06
Language
English
Pages
25588-25601
Publication/Series
Physical Chemistry Chemical Physics
Volume
24
Issue
41
Document type
Journal article
Publisher
Royal Society of Chemistry
Topic
- Theoretical Chemistry (including Computational Chemistry)
- Physical Chemistry (including Surface- and Colloid Chemistry)
Status
Published
ISBN/ISSN/Other
- ISSN: 1463-9084