Volume 35, Issue 1 | Journal of Computer-Aided Molecular Design

Journal of Computer-Aided Molecular Design

Incorporating Perspectives in Drug Discovery and Design

Publishing model:: Hybrid

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Volume 35, Issue 1

January 2021

Special Issue: SAMPL7

Issue Editor:

David L. Mobley

8 articles in this issue

SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
Martin Amezcua
Léa El Khoury
David L. Mobley
OriginalPaper 04 January 2021 Pages: 1 - 35
SAMPL7 blind predictions using nonequilibrium alchemical approaches
Piero Procacci
Guido Guarnieri
OriginalPaper 04 January 2021 Pages: 37 - 47
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software
Yuriy Khalak
Gary Tresadern
Vytautas Gapsys
OriginalPaper Open access 24 November 2020 Pages: 49 - 61
SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics
Yiğitcan Eken
Nuno M. S. Almeida
Angela K. Wilson
OriginalPaper 05 November 2020 Pages: 63 - 77
AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge
Yuanjun Shi
Marie L. Laury
Jay W. Ponder
OriginalPaper 03 November 2020 Pages: 79 - 93
Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds
K. Kellett
D. R. Slochower
M. K. Gilson
OriginalPaper 10 October 2020 Pages: 95 - 104
SAMPL7 TrimerTrip host–guest binding poses and binding affinities from spherical-coordinates-biased simulations
Zhaoxi Sun
OriginalPaper 10 August 2020 Pages: 105 - 115
SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations
Zhe Huai
Huaiyu Yang
Zhaoxi Sun
OriginalPaper 10 October 2020 Pages: 117 - 129