Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode. - Panagiotis Lagarias; Eleni Vrontaki; George Lambrinidis; Dimitrios Stamatis; Marino Convertino; Gabriella Ortore; Thomas M. Mavromoustakos; Karl Norbert Klotz; Antonios Kolocouris (J. Chem. Inf. Model., 2018)

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis. - Panagiotis Lagarias; Kerry Barkan; Eva Tzortzini; Margarita Stampelou; Eleni Vrontaki; Graham Ladds; Antonios Kolocouris (J. Chem. Inf. Model., 2019)

Correction to Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis. - Panagiotis Lagarias; Kerry Barkan; Eva Tzortzini; Margarita Stampelou; Eleni Vrontaki; Graham Ladds; Antonios Kolocouris (J. Chem. Inf. Model., 2020)