Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge

J Comput Aided Mol Des. 2014 Mar;28(3):211-9. doi: 10.1007/s10822-014-9725-3. Epub 2014 Feb 19.

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.

MeSH terms

  • Computer Simulation
  • Models, Chemical
  • Organic Chemicals / chemistry*
  • Solubility
  • Solutions / chemistry
  • Thermodynamics*
  • Water / chemistry*

Substances

  • Organic Chemicals
  • Solutions
  • Water