93 citations · 1k across the 33 of their papers we have counts for
34 papers
In silico drug repositioning for COVID-19 using absolute binding free energy calculations
Théau Debroise, Rose Hoste, Quentin Chamayou +6
Since the rise of the SARS-CoV-2 pandemic in the winter of 2019, the need for an affordable and efficient drug has not yet been met. Leveraging its unique, fast and precise binding…
Scaffold-constrained molecular generation
Maxime Langevin, Herve Minoux, Maximilien Levesque +1
One of the major applications of generative models for drug Discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold c…
Tackling solvent effect by coupling electronic and molecular Density Functional Theory
Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis
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 o…
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…
Pressure Correction for Solvation Theories
Anton Robert, Sohvi Luukkonen, Maximilien Levesque
Liquid state theories such as integral equations and classical density functional theory often overestimate the bulk pressure of fluids because they require closure relations or tr…
Lattice Boltzmann Electrokinetics simulation of nanocapacitors
Adelchi J. Asta, Ivan Palaia, Emmanuel Trizac +2
We propose a method to model metallic surfaces in Lattice Boltzmann Electrokinetics simulations (LBE), a lattice-based algorithm rooted in kinetic theory which captures the coupled…