Molecular level insight into non-bilayer structure formation in thylakoid membranes: a molecular dynamics study

Fehér, Bence; Nagy, Gergely; Garab, Győző

doi:10.1007/s11120-025-01156-3

Molecular level insight into non-bilayer structure formation in thylakoid membranes: a molecular dynamics study

Journal Article · Wed Jun 11 00:00:00 EDT 2025 · Photosynthesis Research

DOI:https://doi.org/10.1007/s11120-025-01156-3· OSTI ID:2575285

Fehér, Bence ^[1]; ^[2]; ^[3]

HUN-REN Office for Supported Research Groups, Budapest (Hungary); Semmelweis University, Budapest (Hungary)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
HUN-REN Biological Research Centre, Szeged (Hungary); University of Ostrava (Czech Republic)

In oxygenic photosynthetic organisms, the light reactions are performed by protein complexes embedded in the lipid bilayer of thylakoid membranes (TMs). The organization of the bulk lipid molecules into bilayer structures provide optimal conditions for the build-up of the proton motive force (pmf) and its utilization for ATP synthesis. However, the lipid composition of TMs is dominated by the non-bilayer lipid species monogalactosyl diacylglycerol (MGDG), and functional plant TMs, besides the bilayer, contain large amounts of non-bilayer lipid phases. Bulk lipids have been shown to be associated with lumenal, stromal-side and marginal-region proteins and proposed to play roles in the self-assembly and photoprotection of the photosynthetic machinery. Furthermore, it has recently been pointed out that the generation and utilization of pmf for ATP synthesis according to the ‘protet’ or protonic charge transfer model Kell (Biochim Biophys Acta Bioenerg 1865(4):149504, 2024), requires high MGDG content Garab (Physiol Plant 177(2):e70230, 2025). In this study, to gain better insight into the structural and functional roles of MGDG, we employed all atom and coarse-grained molecular dynamics simulations to explore how temperature, hydration levels and varying MGDG concentrations affect the structural and dynamic properties of bilayer membranes constituted of plant thylakoid lipids. Our findings reveal that MGDG promotes increased membrane fluidity and dynamic fluctuations in membrane thickness. MGDG-rich stacked bilayers spontaneously formed inverted hexagonal phases; these transitions were enhanced at low hydration levels and at elevated but physiologically relevant temperatures. It can thus be inferred that MGDG plays important roles in heat and drought stress mechanisms.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: Czech Science Foundation (GAČR); European Union; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2575285

Journal Information:: Photosynthesis Research, Journal Name: Photosynthesis Research Journal Issue: 3 Vol. 163; ISSN 0166-8595; ISSN 1573-5079

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

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MGDG
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Thylakoid membranes

Molecular level insight into non-bilayer structure formation in thylakoid membranes: a molecular dynamics study

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