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Glossary Abbreviations HB hydrogen bond LJ Lennard-Jones MO molecular orbital LUMO lowest unoccupied molecular orbital HOMO highest occupied molecular orbital DFT density functional theory HDL high density liquid LDL low density liquid MB Mercedes-Benz TIP transferable intermolecular potential SPC simple point charge MD molecular dynamics PMF potential of mean force RDF radial distribution function CIP contact ion pair SIP solvent-shared ion pair GB generalized Born PB PoissonBoltzmann RISM reference interaction site model SEA semi-explicit assembly i-PMF interpolation potential of mean force SAMPL Statistical Assessment of the Modeling of Proteins and Ligands Biographies Emiliano Brini received his M.Sc