Coarse-Graining the Liquid–Liquid Interfaces with the MARTINI Force Field: How Is the Interfacial Tension Reproduced?

Ndao, Makha; Devémy, Julien; Ghoufi, Aziz; Malfreyt, Patrice

doi:10.1021/acs.jctc.5b00149

Cited by 47 publications

(60 citation statements)

References 57 publications

(111 reference statements)

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“…An alternative is to simplify the model by using a CG description [49,50] for which the key element called a bead represents several atoms or molecules. By using these CG models [51][52][53], we can improve the description of the systems by using larger system sizes. The modeling of the interfacial systems with surfactants can then be conducted by CG models [51][52][53].…”

Section: Modeling the Conformation Of Biosurfactants At The Water-airmentioning

confidence: 99%

“…By using these CG models [51][52][53], we can improve the description of the systems by using larger system sizes. The modeling of the interfacial systems with surfactants can then be conducted by CG models [51][52][53]. Figure 5A shows the CG representation of syringafactin A and Cloud Microorganisms, an Interesting Source of Biosurfactants DOI: http://dx.doi.org/10.5772/intechopen.85621 Figure 5B represents an equilibrated liquid-vapor water interface with 32 biosurfactants in the interfacial region.…”

Section: Modeling the Conformation Of Biosurfactants At The Water-airmentioning

confidence: 99%

“…It means that the CG model must be calibrated on this property to predict in the future both the interfacial tension and its dependence on the concentration of surfactants [51]. Indeed, recent studies [52,53] show that the degree of coarse-graining impacts on the description of the interface. A good reproduction of the interfacial tension requires a new parametrization of the CG model by considering the interfacial tension in the experimental database.…”

Section: Modeling the Conformation Of Biosurfactants At The Water-airmentioning

confidence: 99%

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Cloud Microorganisms, an Interesting Source of Biosurfactants

Renard¹,

Canet²,

Sancelme³

et al. 2019

Surfactants and Detergents

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A new scientific hypothesis states that biosurfactants from cloud microorganism origin could change the surface tension of aerosols and thus the mode of precipitations. In order to check this hypothesis, our team has screened a collection of 480 microbial strains isolated from cloud waters for the production of biosurfactants and showed that 42% of these strains were producing such molecules. In the present work, we isolated and identified by LC-MS-MS lipopeptides produced from three strains issued from this screening. Viscosin and massetolide E (cyclic lipopeptides) were produced by Pseudomonas sp. PDD-14b-2, and syringafactins (linear lipopeptides) were produced by Xanthomonas campestris PDD-32b-52 and Pseudomonas syringae PDD-32b-74. The critical micelle concentration (CMC) of these biosurfactants was determined using the pendant drop method. Finally, two approaches of molecular dynamics were used to model the conformation of viscosin and syringafactin A at the water-air interface: one is based on all-atoms simulation (CHARMM force field), while the other one on coarse-grain (CG) simulation (MARTINI force field). To conclude, this work shows how the biodiversity of the cloud microbiota can be explored to search and produce biosurfactants of interest both for atmospheric sciences and also for biotechnological applications.

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Section: Modeling the Conformation Of Biosurfactants At The Water-airmentioning

confidence: 99%

Section: Modeling the Conformation Of Biosurfactants At The Water-airmentioning

confidence: 99%

Section: Modeling the Conformation Of Biosurfactants At The Water-airmentioning

confidence: 99%

See 1 more Smart Citation

Cloud Microorganisms, an Interesting Source of Biosurfactants

Renard¹,

Canet²,

Sancelme³

et al. 2019

Surfactants and Detergents

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“…Single component, isokinetic molecular dynamics simulations of particles governed by potentials (14) and (15) were conducted at unit temperature for a range of densities in both 2 and 3 physical dimensions. To facilitate comparison between the two different forcelaws it is necessary to scale the repulsive parameters such that the fluids have identical compressibilities.…”

Section: Single Component Fluidsmentioning

confidence: 99%

“…We note here that other coarse graining strategies can be used in MD, for example methods employing MARTINI forcefields [15], for fast evaluation of phase equilibria. There is no suggestion that this DPD-like MD is superior to these methods.…”

Section: Introductionmentioning

confidence: 99%

Dissipative Particle Dynamics via Molecular Dynamics

Travis

2017

CMST

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We demonstrate that the main features of DPD may be obtained using molecular dynamics employing a deterministic thermostat. This apparent isomorphism holds as long as the MD pair potentials are sufficiently smooth and short ranged, which gives rise to a quadratic equation of state (pressure as a function of density). This is advantageous because it avoids the need to use stochastic forces, enabling a wider choice of integration algorithms, involves fully time reversible motion equations and offers a simpler algorithm to achieve the same objective. The isomorphism is explored and shown to hold in 2 and 3 physical dimensions as well as for binary and ternary systems for two different choices of pair potential. The mapping between DPD and Hildebrand's regular solution theory (a consequence of the quadratic equation of state) is extended to multicomponent mixtures. The procedure for parametrization of MD (identical to that of DPD) is outlined and illustrated for a equimolar binary mixture of SnI4 and isooctane (2,2,4-trimethylpentane).

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