Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants

Shinoda, Wataru; DeVane, Russell; Klein, Michael L.

doi:10.1080/08927020601054050

Cited by 435 publications

(685 citation statements)

References 33 publications

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“…However, even with commonly used CG approaches, pre-cmc calculations are strongly dependent on (i) the capability of the model to preserve the molecular character of surfactant-solvent interactions and, (ii) the adopted methodology. [30][31][32][33][34][35][36][37][38] However, in these simulations, the key limitation to performing a full-fledged simulation including the surfactant and the full amount of solvent molecules associated with these dilute conditions remains, even with the reduced resolution of the coarse grained models.…”

Section: Introductionmentioning

confidence: 99%

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

Herdes

Santiso

James

et al. 2015

Journal of Colloid and Interface Science

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The direct molecular modelling of an aqueous surfactant system at concentrations below the critical micelle concentration (pre-cmc) conditions is unviable in terms of the presently available computational power. Here, we present an alternative that combines experimental information with tractable simulations to interrogate the surface tension changes with composition and the structural behaviour of surfactants at the water-air interface. The methodology is based on the expression of the surface tension as a function of the surfactant surface excess, both in the experiments and in the simulations, allowing direct comparisons to be made. As a proof-of-concept a coarse-grained model of a light switching non-ionic surfactant bearing a photosensitive azobenzene group is considered at the air-

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Section: Introductionmentioning

confidence: 99%

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

Herdes

Santiso

James

et al. 2015

Journal of Colloid and Interface Science

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“…In the yellow region, the shapes correspond to a partially budded droplet with a neck region (j > p/2 for some s). Figures 4C-4E) MD simulations were performed using the coarse-grain (CG) lipid model by Klein and coworkers (Shinoda et al, 2007;Bacle et al, 2017). The simulations were performed with the software LAMMPS, and all molecular graphics were generated with visual molecular dynamics (Humphrey et al, 1996).…”

Section: Shape Equationsmentioning

confidence: 99%

ER Membrane Phospholipids and Surface Tension Control Cellular Lipid Droplet Formation

et al. 2017

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SUMMARYCells convert excess energy into neutral lipids that are made in the endoplasmic reticulum (ER) bilayer. The lipids are then packaged into spherical or budded lipid droplets (LDs) covered by a phospholipid monolayer containing proteins. LDs play a key role in cellular energy metabolism and homeostasis. A key unanswered question in the life of LDs is how they bud off from the ER. Here, we tackle this question by studying the budding of artificial LDs from model membranes. We find that the bilayer phospholipid composition and surface tension are key parameters of LD budding. Phospholipids have differential LD budding aptitudes, and those inducing budding decrease the bilayer tension. We observe that decreasing tension favors the egress of neutral lipids from the bilayer and LD budding. In cells, budding conditions favor the formation of small LDs. Our discovery reveals the importance of altering ER physical chemistry for controlled cellular LD formation.

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“…Methodologies using this approach are the MARTINI force field 18 (biomolecular systems), the CG force fields of Klein and co-workers 15,17,27,28 (alkanes, biomolecular systems, amino acids, phenyl-based molecules), the CG force field of Chiu et al 29 (water and alkanes), and the CG version of the TraPPE force field (TraPPE-CG) of Maerzke and Siepmann (alkanes). 30 Different functional forms are used for the non-bonded interactions in these CG force fields.…”

Section: Introductionmentioning

confidence: 99%

SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

et al. 2011

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An application of the "top-down" concept for the development of accurate coarse-grained intermolecular potentials of complex fluids is presented. With the more common "bottomup" procedure, coarse-grained models are constructed from a suitable simplification of a fulldetailed atomistic representation, and minor adjustments to the intermolecular parameters are made by comparison with limited experimental data where necessary. By contrast in the top-down approach, a molecular-based equation of state is used to obtain an effective coarsegrained intermolecular potential that reproduces the macroscopic experimental thermophysical properties over a wide range of conditions. These coarse-grained intermolecular potentials can then be used in a conventional molecular simulation to obtain properties (such as structure or dynamics) that are not directly accessible from the equation of state or at extreme conditions where the theory is expected to fail. In order to demonstrate our procedure, a coarse-

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Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants

Cited by 435 publications

References 33 publications

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

ER Membrane Phospholipids and Surface Tension Control Cellular Lipid Droplet Formation

SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

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