Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes. - Carlos Silva López; Olalla Nieto Faza; Frank De Proft; Antonios Kolocouris (J. Comput. Chem., 2016)

Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations. - Nadine Homeyer; Harris Ioannidis; Felix Kolarov; Günter Gauglitz; Christos Zikos; Antonios Kolocouris; Holger Gohlke (J. Chem. Inf. Model., 2016)

Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM. - Harris Ioannidis; Antonios Drakopoulos; Christina Tzitzoglaki; Nadine Homeyer; Felix Kolarov; Paraskevi Gkeka; Kathrin Freudenberger; Christos Liolios; Günter Gauglitz; Zoe Cournia; Holger Gohlke; Antonios Kolocouris (J. Chem. Inf. Model., 2016)

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)

The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide. - Ioannis Stylianakis; Ariella Shalev; Steve Scheiner; Michael P. Sigalas; Isaiah T. Arkin; Nicholas M. Glykos; Antonios Kolocouris (J. Comput. Chem., 2020)

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)

Inside and Out of the Pore: Comparing Interactions and Molecular Dynamics of Influenza A M2 Viroporin Complexes in Standard Lipid Bilayers. - Dimitrios Kolokouris; Iris E. Kalenderoglou; Antonios Kolocouris (J. Chem. Inf. Model., 2021)

Comparative Study of Receptor-, Receptor State-, and Membrane-Dependent Cholesterol Binding Sites in A2A and A1 Adenosine Receptors Using Coarse-Grained Molecular Dynamics Simulations. - Efpraxia Tzortzini; Robin A. Corey; Antonios Kolocouris (J. Chem. Inf. Model., 2023)

Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations. - Marianna Stampolaki; Ioannis Stylianakis; Helen I. Zgurskaya; Antonios Kolocouris (J. Comput. Aided Mol. Des., 2023)

Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory. - Ioannis Stylianakis; Nikolaos Zervos; Jenn-Huei Lii; Dimitrios A. Pantazis; Antonios Kolocouris (J. Comput. Aided Mol. Des., 2023)

Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory. - Ioannis Stylianakis; Nikolaos Zervos; Jenn-Huei Lii; Dimitrios A. Pantazis; Antonios Kolocouris (J. Comput. Aided Mol. Des., 2023)