Molecular ordering in lipid monolayers: an atomistic simulation

Panzuela, S.; Tieleman, D. Peter; Mederos, L.; Velasco, Enrique

doi:10.48550/arxiv.1903.06659

Cited by 1 publication

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“…4. As a reference, in each case the value of the temperature is chosen such that the density gap is close or of the same order as that observed in the atomistic simulations [9], which is approximately 27% with respect to the density of the LC phase. Therefore the temperatures are kT /ǫ GB = 0.13 in panel (a), 0.1825 in panel (b), 0.12 in panel (c) and 0.15 in panel (d), giving density gaps of 27%, 27%, 22% and 12%, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…Experimental values of λ for lipid monolayers, extracted from domain size distributions [15], are in the range 1 − 10 fN (although values measured using other techniques may be higher by even two orders of magnitude depending on the system [16][17][18]). Using σ 0 ∼ 0.4 nm (estimated from experimental values of area per lipid in LC domains of DPPC monolayers) and ǫ GB ∼ 50 kT (estimated from atomistic force-field simulations [9], and see also [19]), we obtain values of λ ∼ 2 − 15 fN, i. e. within the same order of magnitude as in [15]. Interestingly, line tensions exhibit well-defined minima which correspond to equilibrium oblique configurations at the boundary between LE and LC phases.…”

Section: Resultsmentioning

confidence: 99%

“…An important source of information comes from atomistic computer simulations. Two such simulations on DPPC monolayers have recently been published [9,10]. The two use the same force fields and the only difference is system size.…”

Section: Resultsmentioning

confidence: 99%

“…Some features of our two-dimensional effective model for a lipid monolayer are inspired by the recent simulation study [9] of an atomistic model for a DPPC monolayer. In this reference the density of interaction units of a molecule, projected on the plane of the monolayer, was studied separately for domains of the LC and LE phases.…”

Section: Theoretical Sectionmentioning

confidence: 99%

“…In the present paper we formulate a simple microscopic model based on interacting two-dimensional effective anisotropic particles. The model is inspired by recent computer simulation results that use atomistic force fields [9,10]. The model includes van der Waals interactions between lipid chains, and dipolar forces with perpendicular and parallel components with respect to the monolayer, associated to polar interactions between lipid head groups.…”

Section: Introductionmentioning

confidence: 99%

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Anisotropic line tension of domains in lipid monolayers

Velasco

Mederos

2019

Phys. Rev. E

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We formulate a simple effective model to describe molecular interactions in a lipid monolayer. The model represents lipid molecules in terms of two-dimensional anisotropic particles on the plane of the monolayer.These particles interact through forces that are believed to be relevant for the understanding of fundamental properties of the monolayer: van der Waals interactions originating from lipid chain interaction, and dipolar forces between the dipole groups of the molecular heads. Thermodynamic and phase behaviour properties of the model are explored using density-functional theory. Interfacial properties, such as the line tension and the structure of the region between ordered and disordered coexisting regions, are also calculated. The line tension turns out to be highly anisotropic, mainly as a result of the lipid chain tilt, and to a lesser extent of dipolar interactions perpendicular to the monolayer. The role of the two dipolar components, parallel and perpendicular to the monolayer, is assessed by comparing with computer simulation results for lipid monolayers. * enrique.velasco@uam.es † lmederos@icmm.csic.es

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Section: Resultsmentioning

confidence: 99%