Volume 30, Issue 11, November 2016

Special Issue: Distribution coefficient prediction: The SAMPL5 challenge - Part 1 of 2

Issue Editors:

ISSN: 0920-654X (Print) 1573-4951 (Online)

In this issue (17 articles)

  1. No Access

    OriginalPaper

    Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge

    Caitlin C. Bannan, Kalistyn H. Burley… Pages 927-944

  2. No Access

    OriginalPaper

    Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge

    Ariën S. Rustenburg, Justin Dancer… Pages 945-958

  3. No Access

    OriginalPaper

    Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set

    Andreas Klamt, Frank Eckert, Jens Reinisch… Pages 959-967

  4. OriginalPaper

    All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5

    Samuel Genheden, Jonathan W. Essex Pages 969-976
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  5. No Access

    OriginalPaper

    Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields

    Ganesh Kamath, Igor Kurnikov, Boris Fain… Pages 977-988

  6. No Access

    OriginalPaper

    Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

    Gerhard König, Frank C. Pickard  IV… Pages 989-1006

  7. No Access

    OriginalPaper

    Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

    Sebastian Diaz-Rodriguez, Samantha M. Bozada… Pages 1007-1017

  8. No Access

    OriginalPaper

    Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules

    Kee-Choo Chung, Hwangseo Park Pages 1019-1033

  9. No Access

    OriginalPaper

    The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D

    Nicolas Tielker, Daniel Tomazic, Jochen Heil… Pages 1035-1044

  10. No Access

    OriginalPaper

    Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field

    Ian M. Kenney, Oliver Beckstein… Pages 1045-1058

  11. OriginalPaper

    Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields

    S. Shanaka Paranahewage, Cassidy S. Gierhart… Pages 1059-1065
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  12. No Access

    OriginalPaper

    Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules

    Emiliano Brini, S. Shanaka Paranahewage… Pages 1067-1077

  13. No Access

    OriginalPaper

    Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas

    Diogo Santos-Martins… Pages 1079-1086

  14. No Access

    OriginalPaper

    Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

    Frank C. Pickard IV, Gerhard König… Pages 1087-1100

  15. OriginalPaper

    Blinded predictions of distribution coefficients in the SAMPL5 challenge

    Stefano Bosisio, Antonia S. J. S. Mey… Pages 1101-1114
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  16. No Access

    OriginalPaper

    SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

    Tyler Luchko, Nikolay Blinov… Pages 1115-1127

  17. No Access

    OriginalPaper

    Partition coefficients for the SAMPL5 challenge using transfer free energies

    Michael R. Jones, Bernard R. Brooks… Pages 1129-1138