Molecular Electron Density Distribution and X‐Ray Diffraction Patterns of Smectic A Liquid Crystals – A Simulation Study

Haege, Christian; Jagiella, Stefan; Gießelmann, Frank

doi:10.1002/cphc.201900538

Cited by 3 publications

(3 citation statements)

References 28 publications

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“…Over 3 µs, however,

steadily increased and converged to 0.81 ± 0.02, consistent with an aligned ordering of CHYO molecules along the system director ( Figure 2 b) [ 58 , 59 ]. This value is consistent with previous experiments and simulations exploring smectic orientational order parameters, which tend to fall in the range of

[ 58 , 60 ].…”

Section: Resultssupporting

confidence: 92%

Capturing the Liquid-Crystalline Phase Transformation: Implications for Protein Targeting to Sterol Ester-Rich Lipid Droplets

Braun

Swanson

2022

Membranes

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Lipid droplets are essential organelles that store and traffic neutral lipids. The phospholipid monolayer surrounding their neutral lipid core engages with a highly dynamic proteome that changes according to cellular and metabolic conditions. Recent work has demonstrated that when the abundance of sterol esters increases above a critical concentration, such as under conditions of starvation or high LDL exposure, the lipid droplet core can undergo an amorphous to liquid-crystalline phase transformation. Herein, we study the consequences of this transformation on the physical properties of lipid droplets that are thought to regulate protein association. Using simulations of different sterol-ester concentrations, we have captured the liquid-crystalline phase transformation at the molecular level, highlighting the alignment of sterol esters in alternating orientations to form concentric layers. We demonstrate how ordering in the core permeates into the neutral lipid/phospholipid interface, changing the magnitude and nature of neutral lipid intercalation and inducing ordering in the phospholipid monolayer. Increased phospholipid packing is concomitant with altered surface properties, including smaller area per phospholipid and substantially reduced packing defects. Additionally, the ordering of sterol esters in the core causes less hydration in more ordered regions. We discuss these findings in the context of their expected consequences for preferential protein recruitment to lipid droplets under different metabolic conditions.

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“…Over 3 µs, however,

[ 58 , 60 ].…”

Section: Resultssupporting

confidence: 92%

Capturing the Liquid-Crystalline Phase Transformation: Implications for Protein Targeting to Sterol Ester-Rich Lipid Droplets

Braun

Swanson

2022

Membranes

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show abstract

“…25,26 This value is consistent with previous experiments and simulations exploring smectic orientational order parameters, which tend to fall in the range of 0.7 − 0.95. 26,27…”

Section: Resultsmentioning

confidence: 99%

“…25,26 This value is consistent with previous experiments and simulations exploring smectic orientational order parameters, which tend to fall in the range of 0.7 − 0.95. 26,27 Comparing CHYO RDFs from for the first and fifth microseconds of the simulation also demonstrates ordering as a function of the simulation time (Fig. 2).…”

Section: Liquid Crystalline Smectic Phase Transformationmentioning

confidence: 89%

Capturing the liquid-crystalline phase transformation: Implications for protein targeting to sterol ester-rich lipid droplets

Braun

Swanson

2022

Preprint

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Lipid droplets are essential organelles that store and traffic neutral lipids. The phospholipid monolayer surrounding their neutral lipid core engages with a highly dynamic proteome that changes according to cellular and metabolic conditions. Recent work has demonstrated that when the abundance of sterol esters increases above a critical concentration, such as under conditions of starvation or high LDL exposure, the lipid droplet core can undergo an amorphous to liquid-crystalline phase transformation. Herein we study the consequences of this transformation on the physical properties of lipid droplets that are thought to regulate protein association. Using simulations of different sterol-ester concentrations we have captured the liquid-crystalline phase transformation at the molecular level, highlighting the alignment of sterol esters in alternating orientations to form concentric layers. We demonstrate how ordering in the core permeates into the neutral lipid/phospholipid interface, changing the magnitude and nature of neutral lipid intercalation and inducing ordering in the phospholipid monolayer. Increased phospholipid packing is concomitate with altered surface properties, including smaller area per phospholipid and substantially reduced packing defects. Additionally, the ordering of sterol esters in the core causes less hydration in more ordered regions. We discuss these findings in the context of their expected consequences for preferential protein recruitment to lipid droplets under different metabolic conditions.

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Liquid-crystalline pillar[5]arene-based [2]rotaxanes

Pieper,

Chadi,

Nierengarten

et al. 2023

Liquid Crystals

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Molecular Electron Density Distribution and X‐Ray Diffraction Patterns of Smectic A Liquid Crystals – A Simulation Study

Cited by 3 publications

References 28 publications

Capturing the Liquid-Crystalline Phase Transformation: Implications for Protein Targeting to Sterol Ester-Rich Lipid Droplets

Capturing the Liquid-Crystalline Phase Transformation: Implications for Protein Targeting to Sterol Ester-Rich Lipid Droplets

Capturing the liquid-crystalline phase transformation: Implications for protein targeting to sterol ester-rich lipid droplets

Liquid-crystalline pillar[5]arene-based [2]rotaxanes

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