title: Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.
abstract: Several submissions for the SAMPL4 hydration free energy set were calculated using OpenEye tools, including many that were among the top performing submissions. All of our best submissions used AM1BCC charges and Poisson-Boltzmann solvation. Three submissions used a single conformer for calculating the hydration free energy and all performed very well with mean unsigned errors ranging from 0.94 to 1.08 kcal/mol. These calculations were very fast, only requiring 0.5-2.0 s per molecule. We observed that our two single-conformer methodologies have different types of failure cases and that these differences could be exploited for determining when the methods are likely to have substantial errors.
authors.affiliation: OpenEye Scientific Sofware, 9 Bisbee Court, Suite D, Santa Fe, NM, 87508, USA, ben@eyesopen.com.
authors.forename: Benjamin A
authors.initials: BA
authors.lastname: Ellingson
authors.forename: Matthew T
authors.initials: MT
authors.lastname: Geballe
authors.forename: Stanislaw
authors.initials: S
authors.lastname: Wlodek
authors.forename: Christopher I
authors.initials: CI
authors.lastname: Bayly
authors.forename: A Geoffrey
authors.initials: AG
authors.lastname: Skillman
authors.forename: Anthony
authors.initials: A
authors.lastname: Nicholls
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D012984:Software; D012995:Solubility; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water