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Journal of Computer-Aided Molecular Design|July 17, 2017
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoRYvonne Westermaier, Sergio Ruiz-Carmona, Isabelle Theret, et al.Journal of Computer-Aided Molecular Design|November 24, 2020
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and softwareYuriy Khalak, Gary Tresadern, Bert L de Groot, et al.Journal of Computer-Aided Molecular Design|November 5, 2020
SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanicsYiğitcan Eken, Nuno M S Almeida, Cong Wang, et al.Journal of Computer-Aided Molecular Design|October 23, 2020
Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesisTobias A Plöger, Stefan Koep, Hans-Christian Militzer, et al.Journal of Computer-Aided Molecular Design|November 3, 2020
AMOEBA binding free energies for the SAMPL7 TrimerTrip host-guest challengeYuanjun Shi, Marie L Laury, Zhi Wang, et al.Journal of Computer-Aided Molecular Design|June 28, 2021
Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG methodNazanin Donyapour, Alex DicksonJournal of Computer-Aided Molecular Design|June 25, 2021
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challengeTeresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, et al.Journal of Computer-Aided Molecular Design|June 2, 2022
Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulationHemavathy Nagarajan, Ansar Samdani, Vetrivel Umashankar, et al.Journal of Computer-Aided Molecular Design|December 5, 2022
The slow but steady rise of binding free energy calculations in drug discoveryHuafeng XuJournal of Computer-Aided Molecular Design|May 29, 2021
CAVIAR: a method for automatic cavity detection, description and decomposition into subcavitiesJean-Rémy Marchand, Bernard Pirard, Peter Ertl, et al.Pageof 265