50 citations · 161 across the 8 of their papers we have counts for
9 papers
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions
Jeongmi Kim, Luc Belloni, Benjamin Rotenberg
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical sim…
Dielectric response of confined water films: Insights from classical DFT
Daniel Borgis, Damien Laage, Luc Belloni +1
We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory in…
Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory
Sohvi Luukkonen, Luc Belloni, Daniel Borgis +1
We assess the performance of molecular densityfunctional theory (MDFT) to predict hydration freeenergies of the small drug-like molecules benchmark,FreeSolv. MDFT in the hyper-nett…
High-throughput free energies and water maps for drug discovery by molecular density functional theory
Sohvi Luukkonen, Luc Belloni, Daniel Borgis +1
The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exha…
Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes
Luc Belloni, Daniel Borgis, Maximilien Levesque
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynami…
Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water
Cédric Gageat, Luc Belloni, Daniel Borgis +1
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…