ArticleJournal of computer-aided molecular design2020
SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.
Article in Journal of computer-aided molecular design, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- The Scaled Hirshfeld Partitioning: Mathematical Development and Information-Theoretic Foundation.Entropy (Basel, Switzerland) · 2026Article
- Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods.RSC advances · 2026Article
- Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method.Journal of computer-aided molecular design · 2021Article
- ClassicalGSG: Prediction of log P using classical molecular force fields and geometric scattering for graphs.Journal of computational chemistry · 2021Article
- Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.Journal of computer-aided molecular design · 2020Article
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2 authors.
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Abstract
In molecular modeling the description of the interactions between molecules forms the basis for a correct prediction of macroscopic observables. Here, we derive atomic charges from the implicitly polarized electron density of 11 molecules in the SAMPL6 challenge using the Hirshfeld-I and Minimal Basis Set Iterative Stockholder (MBIS) partitioning method. These atomic charges combined with other parameters in the GAFF force field and different water/octanol models were then used in alchemical free energy calculations to obtain hydration and solvation free energies, which after correction for the polarization cost, result in the blind prediction of the partition coefficient. From the tested partitioning methods and water models the S-MBIS atomic charges with the TIP3P water model presented the smallest deviation from the experiment. Conformational dependence of the free energies and the energetic cost associated with the polarization of the electron density are discussed.
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