title: Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.
abstract: An implicit solvent model described by a non-simple dielectric medium is used for the prediction of hydration free energies on the dataset of 47 molecules in the SAMPL4 challenge. The solute is represented by a minimal parameter set model based on a new all atom force-field, named the liquid simulation force-field. The importance of a first solvation shell correction to the hydration free energy prediction is discussed and two different approaches are introduced to address it: either with an empirical correction to a few functional groups (alcohol, ether, ester, amines and aromatic nitrogen), or an ab initio correction based on the formation of a solute/explicit water complex. Both approaches give equally good predictions with an average unsigned error <1 kcal/mol. Chemical accuracy is obtained.
authors.affiliation: Division of Biological Chemistry and Drug Discovery College of Life Sciences, University of Dundee, Dundee, UK, l.h.sandberg@dundee.ac.uk.
authors.forename: Lars
authors.initials: L
authors.lastname: Sandberg
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D012995:Solubility; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D009930:Organic Chemicals; D012996:Solutions; D014867:Water