Molecular Dynamics Simulations of Lipid Bilayer Models

In the present work, the following models have been studied by means of CG simulations (Figures 2B, C) (described further in the text in the Results and Discussion Section 3.1).

- Model 1: POPC (1-palmitoyl-2-oleoyl-glycero-3-phosphocholine), POPE(1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine), POPS (1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine), PIP1 (phosphatidylinositol phosphate) and ergosterol (30/18/6/6/40).

- Model 2: DOPA (1,2-dioleoyl-sn-glycero-3-phosphate), DOPC (1,2-dioleoyl-sn-glycero-3-phosphocholine), POPE, DOPE (1,2-dioleoyl-sn-glycero-3-phosphoethanolamine), POPI (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol), POPS, DOPS (1,2-dioleoyl-sn-glycero-3-phospho-L-serine) and ergosterol (5/12/9/4/12/14/4/40).

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Rodríguez-Moraga N., Ramos-Martín F., Buchoux S., Rippa S., D’Amelio N, & Sarazin C. (2023). The effect of rhamnolipids on fungal membrane models as described by their interactions with phospholipids and sterols: An in silico study. Frontiers in Chemistry, 11, 1124129.

Publication 2023

1 palmitoyl 2 oleoyl sn glycero 3 phosphoethanolamine Dioleoyl phosphate Dioleoyl phosphoethanolamine Dopa Dopc Dops Ergosterol Phosphatidylinositol phosphate Phosphocholine Pope Serine Sn glycero 3 phosphocholine

Corresponding Organization :

Other organizations : Centre National de la Recherche Scientifique, Université de Technologie de Compiègne

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Variable analysis

independent variables

Model 1: POPC (1-palmitoyl-2-oleoyl-glycero-3-phosphocholine), POPE(1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine), POPS (1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine), PIP1 (phosphatidylinositol phosphate) and ergosterol (30/18/6/6/40)
Model 2: DOPA (1,2-dioleoyl-sn-glycero-3-phosphate), DOPC (1,2-dioleoyl-sn-glycero-3-phosphocholine), POPE, DOPE (1,2-dioleoyl-sn-glycero-3-phosphoethanolamine), POPI (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol), POPS, DOPS (1,2-dioleoyl-sn-glycero-3-phospho-L-serine) and ergosterol (5/12/9/4/12/14/4/40)

dependent variables

Not explicitly mentioned

control variables

Not explicitly mentioned

controls

No positive or negative controls were explicitly mentioned

Annotations

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