Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge

Lars Sandberg

    Research output: Contribution to journalArticle

    5 Citations (Scopus)

    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
    Original languageEnglish
    Pages (from-to)211-219
    Number of pages9
    JournalJournal of Computer-Aided Molecular Design
    Volume28
    Issue number3
    DOIs
    Publication statusPublished - Mar 2014

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