Solvation of complex surfaces via molecular density functional theory.

@article{Levesque2012SolvationOC,
  title={Solvation of complex surfaces via molecular density functional theory.},
  author={Maximilien Levesque and Virginie Marry and Benjamin Rotenberg and Guillaume Jeanmairet and Rodolphe Vuilleumier and Daniel Borgis},
  journal={The Journal of chemical physics},
  year={2012},
  volume={137 22},
  pages={
          224107
        }
}
We show that classical molecular density functional theory, here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a fully molecular level, the solvation of complex surfaces and interfaces by polar solvents. This implicit solvent method allows for the determination of structural, orientational, and energetic solvation properties that are on a par with all-atom molecular simulations… 

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References

SHOWING 1-10 OF 47 REFERENCES

Density functional theory of solvation and its relation to implicit solvent models.

A generic density functional describing a dipolar solvent is presented and it is shown how it can be reduced to the conventional implicit solvent models when the solvent microscopic structure is neglected.

Density functional theory of solvation in a polar solvent: extracting the functional from homogeneous solvent simulations.

This work proposes the following approach: first to perform molecular simulations of the homogeneous solvent and compute the position and angle-dependent two-body distribution functions, and then to invert the Ornstein-Zernike relation using a finite rotational invariant basis set to get the corresponding direct correlation function.

Molecular density functional theory of solvation: from polar solvents to water.

It is shown that this function can be extracted from a preliminary MD simulation of the pure solvent by computing the angular-dependent pair distribution function and solving subsequently the molecular Ornstein-Zernike equation using a discrete angular representation.

Molecular density functional theory: application to solvation and electron-transfer thermodynamics in polar solvents.

The approach is shown to be also pertinent to the molecular-level determination of electron-transfer properties such as reaction free energy and reorganization energy, and much more efficient than direct molecular dynamics simulations combined with thermodynamic integration schemes.

An Integral Equation To Describe the Solvation of Polar Molecules in Liquid Water

We developed and implemented a statistical mechanical integral equation theory to describe the hydration structure of complex molecules. The theory, which is an extension of the reference interaction

Wetting of a solid substrate by a "civilized" model of ionic solutions.

This work uses classical density functional theory and an explicit solvent description to investigate the wetting and drying behavior of ionic solutions in contact with a charged solid substrate and finds both first and second order wetting transitions which are rather little affected by ions at low and moderate concentrations.

PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson–Boltzmann treatment of macromolecule electrostatics

We describe a new way to calculate the electrostatic properties of macromolecules which eliminates the assumption of a constant dielectric value in the solvent region, resulting in a Generalized

Density-functional theory for complex fluids.

Different strategies commonly used to formulate the free-energy functional of complex fluids for either phenomena-oriented applications or as a generic description of the thermodynamic nonideality owing to various components of intermolecular forces are discussed.