Hydrophobic interactions with coarse-grained model for water

Егоров, С. А.

doi:10.1063/1.3602217

Cited by 10 publications

(9 citation statements)

References 45 publications

(78 reference statements)

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“…30 The Lennard-Jones-Gaussian water model (LJG), 40 which represents each water molecule as a single particle that interacts through isotropic interactions with two characteristic distances, has also been used in studies of hydrophobic interaction. 31,41 The LJG potential has to be re-parameterized for each thermodynamic state in order to be able to produce the enhanced free energy of hydrophobic interaction at higher temperatures and positive sign of entropy of association. 31,41 The hydrophobic interactions of large hydrophobic solutes have also been assessed with coarser water models that represent four water molecules as a single particle.…”

Section: Introductionmentioning

confidence: 99%

“…31,41 The LJG potential has to be re-parameterized for each thermodynamic state in order to be able to produce the enhanced free energy of hydrophobic interaction at higher temperatures and positive sign of entropy of association. 31,41 The hydrophobic interactions of large hydrophobic solutes have also been assessed with coarser water models that represent four water molecules as a single particle. The big multipole water models (BMW), 42 which represents four water molecules as a single particle acting with long-range coulomb interactions, has been used to study association of peptides Ala 20 and Leu 20 in water, 43 along with two other coarse-grained models that group four water molecules into one unit, the MARTINI model 44 and the polarizable MARTINI model.…”

Section: Introductionmentioning

confidence: 99%

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Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water

Molinero¹

2013

The Journal of Chemical Physics

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Hydrophobic interactions are responsible for water-driven processes such as protein folding and self-assembly of biomolecules. Microscopic theories and molecular simulations have been used to study association of a pair of methanes in water, the paradigmatic example of hydrophobic attraction, and determined that entropy is the driving force for the association of the methane pair, while the enthalpy disfavors it. An open question is to which extent coarse-grained water models can still produce correct thermodynamic and structural signatures of hydrophobic interaction. In this work, we investigate the hydrophobic interaction between a methane pair in water at temperatures from 260 to 340 K through molecular dynamics simulations with the coarse-grained monatomic water model mW. We find that the coarse-grained model correctly represents the free energy of association of the methane pair, the temperature dependence of free energy, and the positive change in entropy and enthalpy upon association. We investigate the relationship between thermodynamic signatures and structural order of water through the analysis of the spatial distribution of the density, energy, and tetrahedral order parameter Qt of water. The simulations reveal an enhancement of tetrahedral order in the region between the first and second hydration shells of the methane molecules. The increase in tetrahedral order, however, is far from what would be expected for a clathrate-like or ice-like shell around the solutes. This work shows that the mW water model reproduces the key signatures of hydrophobic interaction without long ranged electrostatics or the need to be re-parameterized for different thermodynamic states. These characteristics, and its hundred-fold increase in efficiency with respect to atomistic models, make mW a promising water model for studying water-driven hydrophobic processes in more complex systems.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water

Molinero¹

2013

The Journal of Chemical Physics

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“…Theoretical studies of solutions in which a model solvent exhibits thermodynamic properties with anomalies have been attempted recently by different authors, see e.g., [18][19][20][21][22][23][24]. Several important particular issues were explored, namely the solubility of apolar solutes in such solvents, the effect of solute species on the temperature of maximum density line, on heat capacity extrema and others.…”

Section: Introductionmentioning

confidence: 99%

Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results

Hribar-Lee¹

2013

Condens. Matter Phys.

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Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and integral equations theory [J. Chem. Phys., 2012, 137, 244502]. Our objective of the present short work is to complement this study by considering univalent ions of unequal diameters in a mixture with the same soft-core fluid model. Specifically, we are interested in the analysis of changes of the temperature of maximum density (TMD) lines with ion concentration for three model salt solutes, namely sodium chloride, potassium chloride and rubidium chloride models. We resort to Monte Carlo simulations for this purpose. Our discussion also involves the dependences of the pair contribution to excess entropy and of constant volume heat capacity on the temperature of maximum density line. Some examples of the microscopic structure of mixtures in question in terms of pair distribution functions are given in addition.

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“…Recently, a core-softened model of fluid was used to study certain aspects of the hydrophobic solvation of amphiphilic molecules in aqueous solutions, and of mixtures with apolar solutes [36–39]. The hydrophobic effect plays an important role in a wide variety of phenomena such as the collapse of polymers (and proteins) in water, and in the formation of micelles [40, 41].…”

Section: Introductionmentioning

confidence: 99%

Phase behaviour of a continuous shouldered well model fluid. A grand canonical Monte Carlo study

Lukšič

Hribar-Lee

Pizio

2017

Journal of Molecular Liquids

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The phase behavior of the continuous shouldered well model fluid proposed by Franzese [J. Mol. Liq. 136 (2007) 267] was examined using the Monte Carlo computer simulations in the grand canonical ensemble. The essential parts of the vapour-liquid and liquid-liquid coexistence envelopes were obtained. The Widom lines departing from coexistence envelopes were calculated using maxima of the fluctuations of the number of particles as a function of chemical potential along various isotherms. The region embracing anomalies in the properties of the model was located using the approximate criterion that involves the excess pair entropy.. The temperature of maximum density line was built by performing canonical Monte Carlo simulations. Our results are consistent with previous results from molecular dynamics constant pressure-constant temperature simulations and provide wider insight into the phase behavior of the model by using the chemical potential as the external parameter.

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Hydrophobic interactions with coarse-grained model for water

Cited by 10 publications

References 45 publications

Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water

Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water

Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results

Phase behaviour of a continuous shouldered well model fluid. A grand canonical Monte Carlo study

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