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… 
View on PubMed
arxiv.org
31 Citations
Background Citations
5
Methods Citations
4

Figures and Tables from this paper

31 Citations

Molecular Density Functional Theory of Water.

A (classical) molecular density functional theory (MDFT) of water is presented that is derived from first principles and is based on two classical density fields, a scalar one, the particle density, and a vectorialOne, the multipolar polarization density.

Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water

We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain…

Molecular Density Functional Theory under homogeneous reference fluid approximation

Solvation properties play an important role in chemical and bio-chemical issues. The molecular density functional theory (MDFT) is one of the frontier numerical methods to evaluate these properties,…

Tackling solvent effects by coupling electronic and molecular Density Functional Theory.

A new method coupling a quantum description of the solute using electronicdensity functional theory with a classical grand-canonical treatment of the solvent using molecular density functional theory is proposed, providing a detailed molecular picture of the evolution of the liquid solvent structure along the reaction pathway.

Tackling solvent effect by coupling electronic and molecular Density Functional Theory

Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or…

Molecular density functional theory of water describing hydrophobicity at short and long length scales.

An extension of the recently introduced molecular density functional theory of water to the solvation of hydrophobic solutes of various sizes, going from angstroms to nanometers, yields reasonable solvation structure and free energy of hard or soft spheres of increasing size.

Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections.

This work shows that the hydration free-energies computed for a data set of 500 organic compounds are of similar quality as those obtained from molecular dynamics free-energy perturbation simulations, with a computer cost reduced by 2-3 orders of magnitude.

Improved association in a classical density functional theory for water.

A functional for the averaged radial distribution function at contact of the hard-sphere fluid that is dramatically more accurate at interfaces than earlier approximations is developed and incorporated into the association term of the free energy functional for water, improving its description of hydrogen bonding.

Pressure Correction in Classical Density Functional Theory: Hyper Netted Chain and Hard Sphere Bridge Functionals

Low accuracy of the Solvation Free Energy (SFE) calculation is a known problem of the numerical methods of the Integral Equation Theory of Liquids and the Classical Density Functional Theory…

Classical density functional theory to tackle solvation in molecular liquids

We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of…

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.

Direct correlation functions and the density functional theory of polar solvents

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…

Classical density functional theory of solvation in molecular solvents: Angular grid implementation

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.