G. Jeanmairet, Hydration of clays at the molecular scale: the promising perspective of classical density functional theory, Molecular Physics, vol.137, issue.9-10, pp.9-10, 2014.
DOI : 10.1103/PhysRevB.85.064111

URL : https://hal.archives-ouvertes.fr/hal-01078964

M. Levesque, Solvation of complex surfaces via molecular density functional theory, The Journal of Chemical Physics, vol.137, issue.22, pp.224107-224107
DOI : 10.1103/PhysRevB.85.064111

URL : https://hal.archives-ouvertes.fr/hal-01308817

A. C. Anderson, The Process of Structure-Based Drug Design, Chemistry & Biology, vol.10, issue.9, pp.787-797
DOI : 10.1016/j.chembiol.2003.09.002

URL : https://doi.org/10.1016/j.chembiol.2003.09.002

C. Zhang and L. Lai, Towards structure-based protein drug design, Biochemical Society Transactions, vol.31, issue.5, pp.1382-1386
DOI : 10.1002/prot.10629

URL : http://www.biochemsoctrans.org/content/ppbiost/39/5/1382.full.pdf

J. Hansen and I. Mcdonald, Theory of Simple Liquids, Third Edition, 3 e éd, 2006.

C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids : I : Fundamentals, en, 1984.

F. Hirata, Molecular Theory of Solvation, en, 2003.

J. Puibasset and L. Belloni, Bridge function for the dipolar fluid from simulation, The Journal of Chemical Physics, vol.136, issue.15
DOI : 10.1080/00268979100101961

L. Belloni, Exact molecular direct, cavity, and bridge functions in water system, The Journal of Chemical Physics, vol.147, issue.16
DOI : 10.1063/1.4994281

URL : https://hal.archives-ouvertes.fr/cea-01629086

D. Chandler and H. C. Andersen, Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids, The Journal of Chemical Physics, vol.57, issue.5, pp.1930-1937
DOI : 10.1063/1.1677784

D. Chandler, J. D. Mccoy, and S. J. Singer, Density functional theory of nonuniform polyatomic systems. I. General formulation, The Journal of Chemical Physics, vol.85, issue.10, pp.5971-5976, 1986.
DOI : 10.1063/1.445090

A. Kovalenko and F. Hirata, Self-consistent description of a metal???water interface by the Kohn???Sham density functional theory and the three-dimensional reference interaction site model, The Journal of Chemical Physics, vol.8, issue.20, pp.10095-10112, 1999.
DOI : 10.1063/1.469201

D. Beglov and B. Roux, An Integral Equation To Describe the Solvation of Polar Molecules in Liquid Water, The Journal of Physical Chemistry B, vol.101, issue.39, pp.7821-7826, 971083.
DOI : 10.1021/jp971083h

Q. Du, D. Beglov, and B. Roux, Solvation Free Energy of Polar and Nonpolar Molecules in Water:?? An Extended Interaction Site Integral Equation Theory in Three Dimensions, The Journal of Physical Chemistry B, vol.104, issue.4, pp.796-805, 1021.
DOI : 10.1021/jp992712l

T. Luchko, Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber, Journal of Chemical Theory and Computation, vol.6, issue.3, pp.607-624
DOI : 10.1021/ct900460m

D. Roy, N. Blinov, and A. Kovalenko, -Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices, The Journal of Physical Chemistry B, vol.121, issue.39
DOI : 10.1021/acs.jpcb.7b06375

A. Kovalenko and F. Hirata, Potential of Mean Force between Two Molecular Ions in a Polar Molecular Solvent: A Study by the Three-Dimensional Reference Interaction Site Model, The Journal of Physical Chemistry B, vol.103, issue.37, pp.7942-7957, 1999.
DOI : 10.1021/jp991300+

A. Kovalenko and F. Hirata, Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method, The Journal of Chemical Physics, vol.113, issue.7, pp.2793-2805, 2000.
DOI : 10.1006/jmre.1998.1427

J. Johnson, Small molecule hydration energy and entropy from 3D-RISM, Journal of Physics: Condensed Matter, vol.28, issue.34, pp.344002-344012
DOI : 10.1088/0953-8984/28/34/344002

URL : http://europepmc.org/articles/pmc5118872?pdf=render

D. J. Sindhikara and F. Hirata, Analysis of Biomolecular Solvation Sites by 3D-RISM Theory », en, The Journal of Physical Chemistry B, vol.11722, pp.6718-6723, 2013.
DOI : 10.1021/jp4046116

T. Imai, A. Kovalenko, and F. Hirata, « Hydration structure, thermodynamics, and functions of protein studied by the 3D-RISM theory », en, in : Molecular Simulation 32, pp.10-11, 2006.

Y. Kiyota, N. Yoshida, and F. Hirata, A New Approach for Investigating the Molecular Recognition of Protein: Toward Structure-Based Drug Design Based on the 3D-RISM Theory, Journal of Chemical Theory and Computation, vol.7, issue.11, pp.3803-3815, 1021.
DOI : 10.1021/ct200358h

A. Kovalenko and F. Hirata, Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach, The Journal of Chemical Physics, vol.112, issue.23, pp.10391-10402, 2000.
DOI : 10.1021/j100702a014

G. Jeanmairet, « Molecular density functional theory for water with liquidgas coexistence and correct pressure, The Journal of Chemical Physics, vol.142
DOI : 10.1063/1.4917485

URL : http://arxiv.org/pdf/1502.03048

G. Jeanmairet, Molecular density functional theory of water including density???polarization coupling, Journal of Physics: Condensed Matter, vol.28, issue.24, pp.244005-244015, 2016.
DOI : 10.1088/0953-8984/28/24/244005

URL : https://hal.archives-ouvertes.fr/hal-01308758

C. Zhu, Algorithm 778: L-BFGS-B: Fortran subroutines for large-scale bound-constrained optimization, ACM Transactions on Mathematical Software, vol.23, issue.4, pp.550-560, 1997.
DOI : 10.1145/279232.279236

V. P. Sergiievskyi, Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections, The Journal of Physical Chemistry Letters, vol.5, issue.11, pp.1935-1942, 2014.
DOI : 10.1021/jz500428s

URL : https://hal.archives-ouvertes.fr/hal-01308791

M. T. Geballe and J. P. Guthrie, The SAMPL3 blind prediction challenge: transfer energy overview, Journal of Computer-Aided Molecular Design, vol.11, issue.4, pp.489-496
DOI : 10.1897/1552-8618(1992)11[1595:TDOHLC]2.0.CO;2

D. Horinek, S. I. Mamatkulov, and R. R. Netz, Rational design of ion force fields based on thermodynamic solvation properties, The Journal of Chemical Physics, vol.46, issue.12, pp.124507-124517, 2009.
DOI : 10.1021/jp063552y