Volume 31, Issue 1

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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 Editor:

David L Mobley

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12 articles in this issue

Overview of the SAMPL5 host–guest challenge: Are we doing better?
Jian Yin
Niel M. Henriksen
Michael K. Gilson
OriginalPaper 22 September 2016 Pages: 1 - 19
Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands
Matthew R. Sullivan
Punidha Sokkalingam
Bruce C. Gibb
OriginalPaper 18 July 2016 Pages: 21 - 28
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
Emilio Gallicchio
OriginalPaper 30 September 2016 Pages: 29 - 44
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
Emilio Gallicchio
Erratum 04 November 2016 Pages: 45 - 45
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
Kenneth M. Merz
OriginalPaper 03 October 2016 Pages: 47 - 60
Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge
Stefano Bosisio
Antonia S. J. S. Mey
Julien Michel
OriginalPaper 08 August 2016 Pages: 61 - 70
Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
Juyong Lee
Florentina Tofoleanu
Bernard R. Brooks
OriginalPaper 27 September 2016 Pages: 71 - 85
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
Octav Caldararu
Martin A. Olsson
Ulf Ryde
OriginalPaper Open access 06 September 2016 Pages: 87 - 106
Absolute binding free energies for octa-acids and guests in SAMPL5
Florentina Tofoleanu
Juyong Lee
Bernard R. Brooks
OriginalPaper 30 September 2016 Pages: 107 - 118
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
OriginalPaper Open access 29 August 2016 Pages: 119 - 132
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
Michael K. Gilson
OriginalPaper 16 September 2016 Pages: 133 - 145
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Michael R. Shirts
Christoph Klein
Ellen D. Zhong
OriginalPaper 27 October 2016 Pages: 147 - 161

Volume 31, Issue 1

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