Antonios Kolocouris

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2023 J jnl
Comparative Study of Receptor-, Receptor State-, and Membrane-Dependent Cholesterol Binding Sites in A
J. Chem. Inf. Model.
Efpraxia Tzortzini, Robin A. Corey, Antonios Kolocouris
2023 J jnl
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.
J. Comput. Aided Mol. Des.
Ioannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, Dimitrios A. Pantazis, Antonios Kolocouris
2023 J jnl
Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.
J. Comput. Aided Mol. Des.
Ioannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, Dimitrios A. Pantazis, Antonios Kolocouris
2023 J jnl
Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations.
J. Comput. Aided Mol. Des.
Marianna Stampolaki, Ioannis Stylianakis, Helen I. Zgurskaya, Antonios Kolocouris
2021 J jnl
Inside and Out of the Pore: Comparing Interactions and Molecular Dynamics of Influenza A M2 Viroporin Complexes in Standard Lipid Bilayers.
J. Chem. Inf. Model.
Dimitrios Kolokouris, Iris E. Kalenderoglou, Antonios Kolocouris
2020 J jnl
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.
J. Chem. Inf. Model.
Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini, Margarita Stampelou, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris
2020 J jnl
The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide.
J. Comput. Chem.
Ioannis Stylianakis, Ariella Shalev, Steve Scheiner, Michael P. Sigalas, Isaiah T. Arkin, Nicholas M. Glykos, Antonios Kolocouris
2019 J jnl
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.
J. Chem. Inf. Model.
Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini, Margarita Stampelou, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris
2018 J jnl
Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode.
J. Chem. Inf. Model.
Panagiotis Lagarias, Eleni Vrontaki, George Lambrinidis, Dimitrios Stamatis, Marino Convertino, Gabriella Ortore, Thomas M. Mavromoustakos, Karl Norbert Klotz, Antonios Kolocouris
2016 J jnl
Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM.
J. Chem. Inf. Model.
Harris Ioannidis, Antonios Drakopoulos, Christina Tzitzoglaki, Nadine Homeyer, Felix Kolarov, Paraskevi Gkeka, Kathrin Freudenberger, Christos Liolios, Günter Gauglitz, Zoe Cournia, Holger Gohlke, Antonios Kolocouris
2016 J jnl
Assessing the attractive/repulsive force balance in axial cyclohexane C-H
J. Comput. Chem.
Carlos Silva López, Olalla Nieto Faza, Frank De Proft, Antonios Kolocouris
2016 J jnl
Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations.
J. Chem. Inf. Model.
Nadine Homeyer, Harris Ioannidis, Felix Kolarov, Günter Gauglitz, Christos Zikos, Antonios Kolocouris, Holger Gohlke