Volume 30, Issue 11

Search all Journal of Computer-Aided Molecular Design articles

November 2016

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

Issue Editor:

David L Mobley

17 articles in this issue

Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge
Caitlin C. Bannan
Kalistyn H. Burley
David L. Mobley
OriginalPaper 27 September 2016 Pages: 927 - 944
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge
Ariën S. Rustenburg
Justin Dancer
John D. Chodera
OriginalPaper 07 October 2016 Pages: 945 - 958
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set
Andreas Klamt
Frank Eckert
Karin Wichmann
OriginalPaper 26 July 2016 Pages: 959 - 967
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
Samuel Genheden
Jonathan W. Essex
OriginalPaper Open access 26 July 2016 Pages: 969 - 976
Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields
Ganesh Kamath
Igor Kurnikov
Leonid Pereyaslavets
OriginalPaper 01 September 2016 Pages: 977 - 988
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
Bernard R. Brooks
OriginalPaper 30 August 2016 Pages: 989 - 1006
Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model
Sebastian Diaz-Rodriguez
Samantha M. Bozada
Andrew S. Paluch
OriginalPaper 26 August 2016 Pages: 1007 - 1017
Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules
Kee-Choo Chung
Hwangseo Park
OriginalPaper 23 July 2016 Pages: 1019 - 1033
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK _a, and cyclohexane–water log D
Nicolas Tielker
Daniel Tomazic
Stefan M. Kast
OriginalPaper 23 August 2016 Pages: 1035 - 1044
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
Bogdan I. Iorga
OriginalPaper 31 August 2016 Pages: 1045 - 1058
Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields
S. Shanaka Paranahewage
Cassidy S. Gierhart
Christopher J. Fennell
OriginalPaper Open access 29 August 2016 Pages: 1059 - 1065
Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules
Emiliano Brini
S. Shanaka Paranahewage
Ken A. Dill
OriginalPaper 08 September 2016 Pages: 1067 - 1077
Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas
Diogo Santos-Martins
Pedro Alexandrino Fernandes
Maria João Ramos
OriginalPaper 01 September 2016 Pages: 1079 - 1086
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK _a corrections
Frank C. Pickard IV
Gerhard König
Bernard R. Brooks
OriginalPaper 19 September 2016 Pages: 1087 - 1100
Blinded predictions of distribution coefficients in the SAMPL5 challenge
Stefano Bosisio
Antonia S. J. S. Mey
Julien Michel
OriginalPaper Open access 27 September 2016 Pages: 1101 - 1114
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling
Tyler Luchko
Nikolay Blinov
Andriy Kovalenko
OriginalPaper 01 September 2016 Pages: 1115 - 1127
Partition coefficients for the SAMPL5 challenge using transfer free energies
Michael R. Jones
Bernard R. Brooks
Angela K. Wilson
OriginalPaper 19 September 2016 Pages: 1129 - 1138

Volume 30, Issue 11

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