Molecular Dynamics Simulation of Surfactin Derivatives at the Decane/Water Interface at Low Surface Coverage

Gang, Hong‐Ze; Liu, Jinfeng; Mu, Bo‐Zhong

doi:10.1021/jp909202u

Cited by 25 publications

(25 citation statements)

References 40 publications

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“…For instance, Mu et al studied the interfacial behavior of surfactin methyl ester derivatives at the n-decane/ water interface at low surface coverage by MD simulation. Molecular orientations, structural variability of the peptide ring backbones, interfacial molecular areas, and the motion activities of surfactin derivatives were determined [28]. Dai et al reported the MD simulation of the in situ self-assembly of nanoparticles and SDS surfactants at a water/trichloroethylene (TCE) interface, highlighting the potential of using the liquid/liquid interface to produce novel nanomaterials [29].…”

Section: Introductionmentioning

confidence: 99%

Investigation of interfacial and structural properties of CTAB at the oil/water interface using dissipative particle dynamics simulations

Guo

Bao

et al. 2011

Journal of Colloid and Interface Science

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Section: Introductionmentioning

confidence: 99%

Investigation of interfacial and structural properties of CTAB at the oil/water interface using dissipative particle dynamics simulations

Guo

Bao

et al. 2011

Journal of Colloid and Interface Science

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“…2 and S1), and density distributions of water and n ‐decane were fitted by hyperbolic tangent functions (Vashishat et al, 2016) as follows,

ρ ((), z) = \frac{1}{2} ρ_{L} \pm \frac{1}{2} ρ_{L} \tanh ([], ((), z - z_{0}) / d)

where ρ L is the bulk density, z 0 and d are the position and width of the water or n ‐decane interface. The interface region of n ‐decane/surfactant/water was located between the position that was 90% of the mass density of bulk n ‐decane density and that of bulk water density according to the 10–90 criteria (Gang et al, 2010b). Density distributions of different groups of surfactants were fitted by Gaussian function

ρ ((), z) = ρ_{\max} \exp ([], - \frac{{((), z - z_{C})}^{2}}{2 σ^{2}})

where z C is the position of the peak center, and σ is the width of each peak.…”

Section: Resultsmentioning

confidence: 99%

“…where ρ L is the bulk density, z 0 and d are the position and width of the water or n-decane interface. The interface region of n-decane/surfactant/water was located between the position that was 90% of the mass density of bulk n-decane density and that of bulk water density according to the 10-90 criteria (Gang et al, 2010b). Density distributions of different groups of surfactants were fitted by Gaussian function…”

Section: Structure Of Surfactant Monolayersmentioning

confidence: 99%

Mixing of Surfactin, an Anionic Biosurfactant, with Alkylbenzene Sulfonate, a Chemically Synthesized Anionic Surfactant, at the n‐Decane/Water Interface

Gang

Bian

et al. 2021

J Surfact & Detergents

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Biosurfactants show synergic effects with synthesized surfactant in reducing hydrophobic/hydrophilic interfacial tension, while the understanding of the synergistic mechanism is limited. In the present work, mixed monolayers of surfactin and branched alkylbenzene sulfonate at the n-decane/water interface were studied using atomistic molecular dynamics simulations, and the presence of surfactin affecting the microstructure and dynamic properties of the mixed monolayer was evaluated at molecular level. The density distributions of the surfactants along the direction normal to the interface, radial distribution functions of the surfactant head groups, hydrophobic contacts between surfactants, translational activities of both surfactants and counterions, and the dynamics of the hydrogen bonds formed between surfactant and water were calculated. The results suggested that the structure of the mixed monolayers was more compact than that of the individual system of alkylbenzene sulfonate and the interfacial tension was more efficiently reduced, and the translational activities of both surfactants within the mixed monolayers were much lower. The results implied that biosurfactant surfactin and alkylbenzene sulfonate mixed well at the n-decane/water interface, though they were both anionic surfactants.

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“…The interfacial behaviour of surfactin depends on the pH of the aqueous phase, with greater conformational freedom being found for low pH due to the decreased hydrophilicity of the Glu and Asp residues when these become protonated [118]. This can also been seen when surfactin derivatives with methyl ester groups added to the Glu and Asp residues [119].…”

Section: Surfactin and Other Lipopeptidesmentioning

confidence: 99%

Molecular Dynamics Simulation of Protein Biosurfactants

Cheung

Samantray

2018

Colloids and Interfaces

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Surfaces and interfaces are ubiquitous in nature and are involved in many biological processes. Due to this, natural organisms have evolved a number of methods to control interfacial and surface properties. Many of these methods involve the use of specialised protein biosurfactants, which due to the competing demands of high surface activity, biocompatibility, and low solution aggregation may take structures that differ from the traditional head–tail structure of small molecule surfactants. As well as their biological functions, these proteins have also attracted interest for industrial applications, in areas including food technology, surface modification, and drug delivery. To understand the biological functions and technological applications of protein biosurfactants, it is necessary to have a molecular level description of their behaviour, in particular at surfaces and interfaces, for which molecular simulation is well suited to investigate. In this review, we will give an overview of simulation studies of a number of examples of protein biosurfactants (hydrophobins, surfactin, and ranaspumin). We will also outline some of the key challenges and future directions for molecular simulation in the investigation of protein biosurfactants and how this can help guide future developments.

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Molecular Dynamics Simulation of Surfactin Derivatives at the Decane/Water Interface at Low Surface Coverage

Cited by 25 publications

References 40 publications

Investigation of interfacial and structural properties of CTAB at the oil/water interface using dissipative particle dynamics simulations

Investigation of interfacial and structural properties of CTAB at the oil/water interface using dissipative particle dynamics simulations

Mixing of Surfactin, an Anionic Biosurfactant, with Alkylbenzene Sulfonate, a Chemically Synthesized Anionic Surfactant, at the n‐Decane/Water Interface

Molecular Dynamics Simulation of Protein Biosurfactants

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