Molecular dynamics simulation of a mixed lipid emulsion model: Influence of the triglycerides on interfacial phospholipid organization

Henneré, Gaëlle; Prognon, Patrice; Brion, F.; Rosilio, Véronique; Nicolis, Ioannis

doi:10.1016/j.theochem.2009.01.020

Cited by 19 publications

(23 citation statements)

References 66 publications

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“…This is also the case for phospholipids. Their lateral diffusion coefficient at 26 °C in mixed monolayers adsorbed at the oil–water interface, as computed by molecular dynamics simulation, was higher (9.3 × 10 −8 cm 2 /s) than that calculated for mixed bilayers (3.4 × 10 −8 cm 2 /s) (Hennere and others ). Mixed phospholipid monolayers would also have a looser packing, smaller order parameters and slightly larger geometrical areas par molecule (57.4 Å 2 compared with 55 Å 2 ) than in bilayers, while a different trend was found when a homogeneous phospholipid monolayer was compared to the corresponding bilayer (Hennere and others ).…”

Section: Prerequisites On O/w Emulsions and Interfacesmentioning

confidence: 65%

“…Mixed phospholipid monolayers would also have a looser packing, smaller order parameters and slightly larger geometrical areas par molecule (57.4 Å 2 compared with 55 Å 2 ) than in bilayers, while a different trend was found when a homogeneous phospholipid monolayer was compared to the corresponding bilayer (Hennere and others ). The acyl chains of the triacylglycerols were found to interact deeply with the phospholipid monolayer, one phospholipid methyl interacting with 15.4 triacylglycerol methylene (Hennere and others ).…”

Section: Prerequisites On O/w Emulsions and Interfacesmentioning

confidence: 99%

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Lipid Oxidation in Oil‐in‐Water Emulsions: Involvement of the Interfacial Layer

Berton‐Carabin

Ropers

Génot

2014

Comp Rev Food Sci Food Safe

480

372

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More polyunsaturated fats in processed foods and fewer additives are a huge demand of public health agencies and consumers. Consequently, although foods have an enhanced tendency to oxidize, the usage of antioxidants, especially synthetic antioxidants, is restrained. An alternate solution is to better control the localization of reactants inside the food matrix to limit oxidation. This review establishes the state-of-the-art on lipid oxidation in oil-in-water (O/W) emulsions, with an emphasis on the role of the interfacial region, a critical area in the system in that respect. We first provide a summary on the essential basic knowledge regarding (i) the structure of O/W emulsions and interfaces and (ii) the general mechanisms of lipid oxidation. Then, we discuss the factors involved in the development of lipid oxidation in O/W emulsions with a special focus on the role played by the interfacial region. The multiple effects that can be attributed to emulsifiers according to their chemical structure and their location, and the interrelationships between the parameters that define the physicochemistry and structure of emulsions are highlighted. This work sheds new light on the interpretation of reported results that are sometimes ambiguous or contradictory.

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Section: Prerequisites On O/w Emulsions and Interfacesmentioning

confidence: 65%

Section: Prerequisites On O/w Emulsions and Interfacesmentioning

confidence: 99%

Lipid Oxidation in Oil‐in‐Water Emulsions: Involvement of the Interfacial Layer

Berton‐Carabin

Ropers

Génot

2014

Comp Rev Food Sci Food Safe

480

372

View full text Add to dashboard Cite

show abstract

“…Some TAGs were also shown to protrude out to surface reaching up phospholipid monolayer barrier. In another study 6 Na + ions were put in trilayer system (TAG layer at core with phospholipid monolayers) but whether Na + ions interacted with TAGs or not was not discussed (13). But movement of water or ions inside TAG core still needs some explanation.…”

Section: Discussionmentioning

confidence: 99%

“…During oil/water modeling to represent lipid emulsion, authors showed that TAGs interacted with phospholipid monolayers resulting in exposure of water to TAGs (12). During lipid emulsion single and mixed phospholipid monolayers were more ordered than respective bilayers due to TAG-phospholipid tail-tail intercalations (13). In an attempt to find answers to TAG aggregation inside ER bilayer for LD formation (14), it was observed that TAGs were able to self-aggregate spontaneously in isotropic, mobile, disordered manner.…”

Section: Introductionmentioning

confidence: 99%

Atomistic Molecular Dynamics Simulations of Trioleoylglycerol – Phospholipid Membrane Systems

Mirza

Akram

Raza

2020

Preprint

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Adiposomes are phospholipid coated triacylglyceride particles that serve as structural models of the fat storage compartments of cells, known as lipid droplets (LDs); however, unlike LDs, they do not carry proteins. There is a deficit of available methods and experimental data regarding the internal packing of the adiposomes, and computer simulations offer a promising way to pinpoint the molecular arrangements within these structures. However, in the absence of a triacylglycerolspecific atomic forcefield, thus far, all adiposome/LD simulations have been performed with the coarse grained/united atom forcefields. Yet it is desirable to model the phospholipid/triacylglycerol interface with atomic resolution. In the present study, we first prepared a 2-monooleoylglycerol (MOG) forcefield which was then used to build a trioleoylglycerol (TOG) forcefield by the modular approach of the AMBER software suite. TOG bilayer membrane (2L) systems were modelled from two different initial conformations; TOG3 and TOG2:1. The simulations revealed that TOG2:1 is the most populated conformation in TOG membranes, irrespective of the starting conformation. Some other parameter optimizations were performed for TOG membranes based on which adiposome mimicking tetralayer membrane system (4L) was prepared with a TOG bilayer at core surrounded by two DOPC leaflets. The 4L membranes were stable throughout the simulations, however it was observed that a small amount of cations and water diffused from surface to the TOG core of the membrane. Based on these results a TAG-packing model was also developed. It is expected that the availability of MOG forcefield will equip future studies with a framework for molecular dynamics simulations of adiposomes/LDs.

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“…Nevertheless, MD to calculate Gibbs free energy change of molecules with peptide size or complex systems composed by different types of biomolecules becomes an inefficient method when fast results are needed [9]. …”

Section: Introductionmentioning

confidence: 99%

Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations

Osorio

Barrios

2016

BMC Bioinformatics

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BackgroundCalculation of the Gibbs free energy changes of biological molecules at the oil-water interface is commonly performed with Molecular Dynamics simulations (MD). It is a process that could be performed repeatedly in order to find some molecules of high stability in this medium.Here, an alternative method of calculation has been proposed: a group contribution method (GCM) for peptides based on MD of the twenty classic amino acids to obtain free energy change during the insertion of any peptide chain in water-dodecane interfaces. Multiple MD of the twenty classic amino acids located at the interface of rectangular simulation boxes with a dodecane-water medium were performed.ResultsA GCM to calculate the free energy of entire peptides is then proposed. The method uses the summation of the Gibbs free energy of each amino acid adjusted in function of its presence or absence in the chain as well as its hydrophobic characteristics.ConclusionValidation of the equation was performed with twenty-one peptides all simulated using MD in dodecane-water rectangular boxes in previous work, obtaining an average relative error of 16%.Electronic supplementary materialThe online version of this article (doi:10.1186/s12859-016-1399-5) contains supplementary material, which is available to authorized users.

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Molecular dynamics simulation of a mixed lipid emulsion model: Influence of the triglycerides on interfacial phospholipid organization

Cited by 19 publications

References 66 publications

Lipid Oxidation in Oil‐in‐Water Emulsions: Involvement of the Interfacial Layer

Lipid Oxidation in Oil‐in‐Water Emulsions: Involvement of the Interfacial Layer

Atomistic Molecular Dynamics Simulations of Trioleoylglycerol – Phospholipid Membrane Systems

Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations

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