Computer Simulations of Membrane–Sugar Interactions

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Kapla, Jon,1979-Stockholms universitet,Institutionen för material- och miljökemi (MMK) (författare)

Computer Simulations of Membrane–Sugar Interactions

BokEngelska2016

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Stockholm :Department of Materials and Environmental Chemistry (MMK), Stockholm University,2016
78 s.
electronicrdacarrier

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LIBRIS-ID:oai:DiVA.org:su-127402
ISBN:9789176493632
https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-127402URI

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Språk:engelska
Sammanfattning på:engelska

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Anmärkningar

At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: Manuscript.
Carbohydrate molecules are essential parts of living cells. They are used as energy storage and signal substances, and they can be found incorporated in the cell membranes as attachments to glycoproteins and glycolipids, but also as free molecules. In this thesis the effect of carbohydrate molecules on phospholipid model membranes have been investigated by the means of Molecular Dynamics (MD) computer simulations.The most abundant glycolipid in nature is the non-bilayer forming monogalactosyldiacylglycerol (MGDG). It is known to be important for the membrane stacking typical for the thylakoid membranes in plants, and has also been found essential for processes related to photosynthesis. In Paper I, MD simulations were used to characterize structural and dynamical changes in a lipid bilayer when MGDG is present. The simulations were validated by direct comparisons between dipolar couplings calculated from the MD trajectories, and those determined from NMR experiments on similar systems. We could show that most structural changes of the bilayer were a consequence of lipid packing and the molecular shape of MGDG.In certain plants and organisms, the enrichment of small sugars such as sucrose and trehalose close to the membrane interfaces, are known to be one of the strategies to survive freezing and dehydration. The cryoprotecting abilities of these sugar molecules are long known, but the mechanisms at the molecular level are still debated. In Papers II–IV, the interactions of trehalose with a lipid bilayer were investigated. Calculations of structural and dynamical properties, together with free energy calculations, were used to characterize the effect of trehalose on bilayer properties. We could show that the binding of trehalose to the lipid bilayer follows a simple two state binding model, in agreement with recent experimental investigations, and confirm some of the proposed hypotheses for membrane–sugar interactions. The simulations were validated by dipolar couplings from our NMR investigations of TRH in a dilute liquid crystal (bicelles). Furthermore, the assumption about molecular structure being equal in the ordered and isotropic phases was tested and verified. This assumption is central for the interpretation of experimentally determined dipolar couplings in weakly ordered systems.In addition, a coarse grain model was used to tackle some of the problems with slow dynamics that were encountered for trehalose in interaction with the bilayer. It was found that further developments of the interaction models are needed to properly describe the membrane–sugar interactions. Lastly, from investigations of trehalose curvature sensing, we concluded that it preferably interacts in bilayer regions with high negative curvature.

Ämnesord och genrebeteckningar

NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng
Molecular simulations
Molecular dynamics
Lipid bilayers
Carbohydrates
Biological membranes
Trehalose
Glycolipids
Membrane—sugar interactions
fysikalisk kemi
Physical Chemistry

Biuppslag (personer, institutioner, konferenser, titlar ...)

Maliniak, Arnold,ProfessorStockholms universitet,Institutionen för material- och miljökemi (MMK) (preses)
Lyubartsev, Alexander,ProfessorStockholms universitet,Institutionen för material- och miljökemi (MMK) (preses)
Vattulainen, Ilpo,ProfessorDepartment of Physics, University of Helsinki, Finland (opponent)
Stockholms universitetInstitutionen för material- och miljökemi (MMK) (creator_code:org_t)

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Av författaren/redakt...: Kapla, Jon, 1979 ...; Maliniak, Arnold ...; Lyubartsev, Alex ...; Vattulainen, Ilp ...

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NATURVETENSKAP: NATURVETENSKAP; och Kemi; och Fysikalisk kemi

Av lärosätet: Stockholms universitet

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