title: Solubilities inferred from the combination of experiment and simulation. Case study of quercetin in a variety of solvents.
abstract: A strategy to infer solubilities from the combination of experiment and all-atom simulations is presented. From a single experimental estimate, the solubility of a substrate can be predicted in various environments from the related free energies of solvation. In the case of quercetin, the methodology was shown to reproduce the experimental solubilities in chloroform, water, acetonitrile, acetone, and tert-amyl alcohol within 0.5 log unit. The reliability of the estimates is markedly correlated to the accuracy of the experimental measure and to both the accuracy and precision of the computed free energies of solvation.
authors: Laboratoire d'ingénierie des biomolécules (LIBio), Nancy Université, 2 avenue de la forêt de Haye, 54500 Vandœuvre-lès-Nancy, France. Latifa.chebil@ensaia.inpl-nancy.fr
authors: Latifa
authors: L
authors: Chebil
authors: Christophe
authors: C
authors: Chipot
authors: Fabien
authors: F
authors: Archambault
authors: Catherine
authors: C
authors: Humeau
authors: Jean Marc
authors: JM
authors: Engasser
authors: Mohamed
authors: M
authors: Ghoul
authors: François
authors: F
authors: Dehez
mesh_terms: D000096:Acetone / Q000737:chemistry; D000097:Acetonitriles / Q000737:chemistry; D002725:Chloroform / Q000737:chemistry; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D000439:Pentanols / Q000737:chemistry; D011794:Quercetin / Q000737:chemistry*; D012995:Solubility; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D000097:Acetonitriles; D000439:Pentanols; D012997:Solvents; D014867:Water; D000096:Acetone; C032765:tert-amyl alcohol; D002725:Chloroform; D011794:Quercetin; C032159:acetonitrile