Cholesterol In A Phospholipid Bilayer

Cholesterol in phospholipid bilayers: positions and orientations within membranes with dissimilar unsaturation degrees†

Cholesterol is an essential component of all animal cell membranes and plays an important role in maintaining the membrane structure and concrete–chemical properties necessary for correct cell functioning. The presence of cholesterol is believed to exist responsible for domain formation (lipid rafts) due to different interactions of cholesterol with saturated and unsaturated lipids. In club to get detailed atomistic insight into the behaviour of cholesterol in bilayers equanimous of lipids with varying degrees of unsaturation, nosotros accept carried out a series of molecular dynamics simulations of saturated and polyunsaturated lipid bilayers with dissimilar contents of cholesterol, equally well too-tempered metadynamics simulations with a single cholesterol molecule in these bilayers. From these simulations we have determined distributions of cholesterol across the bilayer, its orientational properties, free free energy profiles, and specific interactions of molecular groups able to form hydrogen bonds. Both molecular dynamics and metadynamics simulations showed that the well-nigh unsaturated bilayer with 22:half-dozen fatty acrid chains shows behaviour which is most different from other lipids. In this bilayer, cholesterol is relatively ofttimes found in a "flipped" configuration with the hydroxyl group oriented towards the membrane middle aeroplane. This bilayer has also the highest (least negative) binding free energy amid liquid phase bilayers, and the lowest reorientation barrier. Furthermore, cholesterol molecules in this bilayer are frequently found to form head-to-tail contacts which may lead to specific clustering behaviour. Overall, our simulations back up ideas that in that location tin be a subtle interconnection between the contents of highly unsaturated fat acids and cholesterol, deficiency or excess of each of them is related to many human afflictions and diseases.

This article is Open up Access

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Cholesterol In A Phospholipid Bilayer,

Source: https://pubs.rsc.org/en/content/articlelanding/2019/sm/c8sm01937a#:~:text=In%20this%20bilayer%2C%20cholesterol%20is,towards%20the%20membrane%20middle%20plane.

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