Volume 32, Issue 10

Search all Journal of Computer-Aided Molecular Design articles

October 2018

Special Issue: SAMPL6 (Statistical Assessment of the Modeling of Proteins and Ligands)

Issue Editor:

David L. Mobley

18 articles in this issue

Overview of the SAMPL6 host–guest binding affinity prediction challenge
Andrea Rizzi
Steven Murkli
John D. Chodera
OriginalPaper 10 November 2018 Pages: 937 - 963
SAMPL6 host–guest blind predictions using a non equilibrium alchemical approach
Piero Procacci
Massimiliano Guarrasi
Guido Guarnieri
OriginalPaper 20 August 2018 Pages: 965 - 982
Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale
Phillip S. Hudson
Kyungreem Han
Bernard R. Brooks
OriginalPaper 01 October 2018 Pages: 983 - 999
Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge
Tom Dixon
Samuel D. Lotz
Alex Dickson
OriginalPaper 23 August 2018 Pages: 1001 - 1012
Detailed potential of mean force studies on host–guest systems from the SAMPL6 challenge
Lin Frank Song
Nupur Bansal
Kenneth M. Merz Jr.
OriginalPaper 24 August 2018 Pages: 1013 - 1026
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
Octav Caldararu
Martin A. Olsson
Ulf Ryde
OriginalPaper Open access 10 September 2018 Pages: 1027 - 1046
Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge
Michail Papadourakis
Stefano Bosisio
Julien Michel
OriginalPaper Open access 29 August 2018 Pages: 1047 - 1058
Prediction of CB[8] host–guest binding free energies in SAMPL6 using the double-decoupling method
Kyungreem Han
Phillip S. Hudson
Bernard R. Brooks
OriginalPaper 06 August 2018 Pages: 1059 - 1073
Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host–guest challenges
Naohiro Nishikawa
Kyungreem Han
Bernard R. Brooks
OriginalPaper 15 October 2018 Pages: 1075 - 1086
Absolute binding free energies for the SAMPL6 cucurbit[8]uril host–guest challenge via the AMOEBA polarizable force field
Marie L. Laury
Zhi Wang
Jay W. Ponder
OriginalPaper 15 October 2018 Pages: 1087 - 1095
SAMPL6 host–guest challenge: binding free energies via a multistep approach
Yiğitcan Eken
Prajay Patel
Angela K. Wilson
OriginalPaper 17 September 2018 Pages: 1097 - 1115
pK_a measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
Mehtap Işık
Dorothy Levorse
John D. Chodera
OriginalPaper 07 November 2018 Pages: 1117 - 1138
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge
Philipp Pracht
Rainer Wilcken
Stefan Grimme
OriginalPaper 23 August 2018 Pages: 1139 - 1149
The SAMPL6 challenge on predicting aqueous pK_a values from EC-RISM theory
Nicolas Tielker
Lukas Eberlein
Stefan M. Kast
OriginalPaper 02 August 2018 Pages: 1151 - 1163
SAMPL6 challenge results from \(pK_a\) predictions based on a general Gaussian process model
Caitlin C. Bannan
David L. Mobley
A. Geoffrey Skillman
OriginalPaper 15 October 2018 Pages: 1165 - 1177
Absolute and relative pK_a predictions via a DFT approach applied to the SAMPL6 blind challenge
Qiao Zeng
Michael R. Jones
Bernard R. Brooks
OriginalPaper 20 August 2018 Pages: 1179 - 1189
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge
Samarjeet Prasad
Jing Huang
Bernard R. Brooks
OriginalPaper 01 October 2018 Pages: 1191 - 1201
SAMPL6: calculation of macroscopic pK_a values from ab initio quantum mechanical free energies
Edithe Selwa
Ian M. Kenney
Bogdan I. Iorga
OriginalPaper 06 August 2018 Pages: 1203 - 1216

Volume 32, Issue 10

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