Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding, Proc. Natl. Acad. Sci, vol.104, pp.808-813, 2007. ,
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding, J. Am. Chem. Soc, pp.2817-2831, 2008. ,
Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril, J. Chem. Phys, vol.137, pp.973-980, 2012. ,
Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids, J. Chem. Phys, p.141, 2014. ,
A first principle particle mesh method for solution SAXS of large bio-molecular systems, J. Chem. Phys, vol.145, 2016. ,
Learning about Biomolecular Solvation from Water in Protein Crystals, J. Phys. Chem. B, vol.122, pp.2475-2486, 2018. ,
Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations, J. Am. Chem. Soc, vol.141, pp.4711-4720, 2019. ,
Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy, Nature Communications, vol.7, p.12447, 2016. ,
Adsorbed and near surface structure of ionic liquids at a solid interface, Physical Chemistry Chemical Physics, vol.15, pp.3320-3328, 2013. ,
Nanostructure of the Ionic Liquid-Graphite Stern Layer, ACS Nano, vol.9, pp.7608-7620, 2015. ,
Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures, J. Phys.: Condens. Matter, vol.28, p.464001, 2016. ,
Three-Dimensional Double Layers, J. Phys. Chem. C, vol.118, pp.18285-18290, 2014. ,
The Electric Double Layer Has a Life of Its Own, J. Phys. Chem. C, vol.118, pp.18291-18298, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-00968897
A molecular density functional theory approach to electron transfer reactions, Chemical Science, vol.10, pp.2130-2143, 2019. ,
URL : https://hal.archives-ouvertes.fr/hal-02055678
On the molecular origin of supercapacitance in nanoporous carbon electrodes, Nature Materials, vol.11, pp.306-310, 2012. ,
URL : https://hal.archives-ouvertes.fr/hal-00853251
Highly confined ions store charge more efficiently in supercapacitors, Nature Communications, vol.4, p.2701, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-00909161
Effect of pore size and its dispersity on the energy storage in nanoporous supercapacitors, Energy & Environmental Science, vol.5, pp.6474-6479, 2012. ,
Blue Energy and Desalination with Nanoporous Carbon Electrodes: Capacitance from Molecular Simulations to Continuous Models, Phys. Rev. X, vol.8, p.21024, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-01826410
Molecular recognition in biomolecules studied by statistical-mechanical integral-equation theory of liquids, J. Phys. Chem. B, vol.113, pp.873-886, 2009. ,
Calculation of local water densities in biological systems: A comparison of molecular dynamics simulations and the 3D-RISM-KH molecular theory of solvation, J. Phys. Chem. B, vol.115, pp.319-328, 2011. ,
Efficient molecular density functional theory using generalized spherical harmonics expansions, J. Chem. Phys, p.147, 2017. ,
URL : https://hal.archives-ouvertes.fr/cea-01564512
Molecular density functional theory of solvation: From polar solvents to water, J. Chem. Phys, vol.134, 2011. ,
Molecular density functional theory of water, J. Phys. Chem. Lett, vol.4, pp.619-624, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-01308802
Computation of pair distribution functions and three-dimensional densities with a reduced variance principle, Molecular Physics, vol.111, pp.3486-3492, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-01078958
Better Than Counting: Density Profiles from Force Sampling, Phys. Rev. Lett, vol.120, p.218001, 2018. ,
Force-sampling methods for density distributions as instances of mapped averaging, Molecular Physics, vol.0, pp.1-8, 2019. ,
Current Opinion in Chemical Engineering Frontiers of Chemical Engineering: Molecular Modeling, vol.23, pp.70-76, 2019. ,
Blue Moon Sampling, Vectorial Reaction Coordinates, and Unbiased Constrained Dynamics, ChemPhysChem, vol.6, pp.1809-1814, 2005. ,
The missing term in effective pair potentials, The Journal of Physical Chemistry, vol.91, pp.6269-6271, 1987. ,
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers, 2015. ,
PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations, Journal of Computational Chemistry, vol.30, pp.2157-2164, 2009. ,
Particle mesh Ewald: An Nlog(N) method for Ewald sums in large systems, J. Chem. Phys, vol.98, pp.10089-10092, 1993. ,
Canonical dynamics of the Nos\'e oscillator: Stability, order, and chaos, Phys. Rev. A, vol.33, pp.4253-4265, 1986. ,
From Proteins to Perturbed Hamiltonians: A Suite of Tutorials for the GROMACS-2018 Molecular Simulation Package, Living Journal of Computational Molecular Science, vol.1, p.5068, 2018. ,
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids, J. Am. Chem. Soc, vol.118, pp.11225-11236, 1996. ,
Canonical sampling through velocity rescaling, J. Chem. Phys, vol.126, p.14101, 2007. ,
Molecular dynamics with coupling to an external bath, J. Chem. Phys, vol.81, pp.3684-3690, 1984. ,
MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations, Proceedings of the 15th Python in Science Conference, pp.98-105, 2016. ,
MDAnalysis: A toolkit for the analysis of molecular dynamics simulations, Journal of Computational Chemistry, vol.32, pp.2319-2327, 2011. ,