3 papers
physics.chem-ph2020
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…
physics.chem-ph2019
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…
physics.chem-ph2018
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…