Volume 31, Issue 1, January 2017

Special Issue: Host-guest binding affinity prediction: The SAMPL5 challenge - Part 2 of 2 - Statistical Assessment of the Modeling of Proteins and Ligands

Issue Editors:

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

In this issue (12 articles)

  1. No Access

    OriginalPaper

    Overview of the SAMPL5 host–guest challenge: Are we doing better?

    Jian Yin, Niel M. Henriksen… Pages 1-19

  2. No Access

    OriginalPaper

    Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands

    Matthew R. Sullivan, Punidha Sokkalingam… Pages 21-28

  3. No Access

    OriginalPaper

    A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge

    Rajat Kumar Pal, Kamran Haider, Divya Kaur… Pages 29-44

  4. Erratum

    Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge

    Rajat Kumar Pal, Kamran Haider, Divya Kaur… Page 45
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  5. No Access

    OriginalPaper

    On the fly estimation of host–guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge

    Nupur Bansal, Zheng Zheng, David S. Cerutti… Pages 47-60

  6. No Access

    OriginalPaper

    Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge

    Stefano Bosisio, Antonia S. J. S. Mey… Pages 61-70

  7. No Access

    OriginalPaper

    Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

    Juyong Lee, Florentina Tofoleanu… Pages 71-85

  8. OriginalPaper

    Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

    Octav Caldararu, Martin A. Olsson… Pages 87-106
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  9. No Access

    OriginalPaper

    Absolute binding free energies for octa-acids and guests in SAMPL5

    Florentina Tofoleanu, Juyong Lee… Pages 107-118

  10. OriginalPaper

    Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics

    Soumendranath Bhakat, Pär Söderhjelm Pages 119-132
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  11. No Access

    OriginalPaper

    The SAMPL5 host–guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method

    Jian Yin, Niel M. Henriksen… Pages 133-145

  12. No Access

    OriginalPaper

    Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

    Michael R. Shirts, Christoph Klein… Pages 147-161