2023
DOI: 10.1039/d3cp00037k
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Aggregation of chlorophylls on plant thylakoid membranes using coarse-grained simulations

Abstract: Chlorophyll a molecules (CLA) in light-harvesting complex are the most essential pigments for photosynthesis. Coarse-grained molecular dynamics simulations of CLA are carried out in the plant thylakoid membranes at $293$...

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Cited by 8 publications
(9 citation statements)
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“…Table shows the bending modulus of the thylakoid and the least and highest unsaturated bilayers for the parallel and antiparallel dimers. The values of κ of the thylakoid membrane in the presence of the CLA dimer is ∼7.77–9.63 × 10 –20 J, which is comparable to the membrane in the presence of 8 CLA, 7.35 × 10 –20 J . For all cases, κ of the bilayers is higher in the presence of the antiparallel dimer compared to the parallel one, where the order parameters are comparable.…”
Section: Resultsmentioning
confidence: 72%
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“…Table shows the bending modulus of the thylakoid and the least and highest unsaturated bilayers for the parallel and antiparallel dimers. The values of κ of the thylakoid membrane in the presence of the CLA dimer is ∼7.77–9.63 × 10 –20 J, which is comparable to the membrane in the presence of 8 CLA, 7.35 × 10 –20 J . For all cases, κ of the bilayers is higher in the presence of the antiparallel dimer compared to the parallel one, where the order parameters are comparable.…”
Section: Resultsmentioning
confidence: 72%
“…MARTINI force-field parameters are used for lipids, ions, and water. Our previously derived CG parameters are used for CLA , where the bonded parameters are obtained from Boltzmann inversion of all-atom canonical sampling and the nonbonded potentials are parametrized in a similar line to MARTINI. No significant difference in PMF profiles is found for different combinations of a thermostat and a barostat for both configurations of the dimer.…”
Section: Discussionmentioning
confidence: 99%
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