title: Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory.
abstract: An efficient methodology has been developed to quantify water energetics by analysis of explicit solvent molecular simulations of organic and biomolecular systems. The approach, grid cell theory (GCT), relies on a discretization of the cell theory methodology on a three-dimensional grid to spatially resolve the density, enthalpy, and entropy of water molecules in the vicinity of solute(s) of interest. Entropies of hydration are found to converge more efficiently than enthalpies of hydration. GCT predictions of free energies of hydration on a data set of small molecules are strongly correlated with thermodynamic integration predictions. Agreement with the experiment is comparable for both approaches. A key advantage of GCT is its ability to provide from a single simulation insightful graphical analyses of spatially resolved components of the enthalpies and entropies of hydration.
authors.affiliation: EaStCHEM School of Chemistry , Joseph Black Building, The King's Buildings, Edinburgh EH9 3JJ, United Kingdom.
authors.forename: Georgios
authors.initials: G
authors.lastname: Gerogiokas
authors.affiliation: EaStCHEM School of Chemistry , Joseph Black Building, The King's Buildings, Edinburgh EH9 3JJ, United Kingdom.
authors.forename: Gaetano
authors.initials: G
authors.lastname: Calabro
authors.affiliation: Manchester Institute of Biotechnology, The University of Manchester , 131 Princess Street, Manchester M1 7DN, United Kingdom and School of Chemistry, The University of Manchester , Oxford Road, Manchester M13 9PL, United Kingdom.
authors.forename: Richard H
authors.initials: RH
authors.lastname: Henchman
authors.affiliation: Evotec (U.K.) Ltd. , 114 Innovation Drive, Milton Park, Abingdon, Oxfordshire OX14 4SA, United Kingdom.
authors.forename: Michelle W Y
authors.initials: MW
authors.lastname: Southey
authors.affiliation: Evotec (U.K.) Ltd. , 114 Innovation Drive, Milton Park, Abingdon, Oxfordshire OX14 4SA, United Kingdom.
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Law
authors.affiliation: EaStCHEM School of Chemistry , Joseph Black Building, The King's Buildings, Edinburgh EH9 3JJ, United Kingdom.
authors.forename: Julien
authors.initials: J
authors.lastname: Michel