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ORCIDAntonios Kolocouris
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2020 – today
- 2023
[j12]Marianna Stampolaki
, Ioannis Stylianakis, Helen I. Zgurskaya, Antonios Kolocouris:
Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations. J. Comput. Aided Mol. Des. 37(5): 245-264 (2023)- [j11]Ioannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, Dimitrios A. Pantazis, Antonios Kolocouris:
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory. J. Comput. Aided Mol. Des. 37(12): 607-656 (2023) - [j10]Ioannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, Dimitrios A. Pantazis, Antonios Kolocouris:
Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory. J. Comput. Aided Mol. Des. 37(12): 657 (2023) - [j9]Efpraxia Tzortzini, Robin A. Corey, Antonios Kolocouris:
Comparative Study of Receptor-, Receptor State-, and Membrane-Dependent Cholesterol Binding Sites in A2A and A1 Adenosine Receptors Using Coarse-Grained Molecular Dynamics Simulations. J. Chem. Inf. Model. 63(3): 928-949 (2023) - 2021
- [j8]Dimitrios Kolokouris, Iris E. Kalenderoglou, Antonios Kolocouris:
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. 61(11): 5550-5568 (2021) - 2020
- [j7]Ioannis Stylianakis, Ariella Shalev, Steve Scheiner, Michael P. Sigalas, Isaiah T. Arkin, Nicholas M. Glykos, Antonios Kolocouris:
The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide. J. Comput. Chem. 41(25): 2177-2188 (2020) - [j6]Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini, Margarita Stampelou, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris:
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. 60(4): 2405-2406 (2020)
2010 – 2019
- 2019
- [j5]Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini, Margarita Stampelou, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris:
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. 59(12): 5183-5197 (2019) - 2018
- [j4]Panagiotis Lagarias, Eleni Vrontaki, George Lambrinidis, Dimitrios Stamatis, Marino Convertino, Gabriella Ortore, Thomas M. Mavromoustakos, Karl Norbert Klotz, Antonios Kolocouris:
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. 58(4): 794-815 (2018) - 2016
- [j3]Carlos Silva López, Olalla Nieto Faza, Frank De Proft, Antonios Kolocouris:
Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes. J. Comput. Chem. 37(30): 2647-2658 (2016) - [j2]Nadine Homeyer, Harris Ioannidis, Felix Kolarov, Günter Gauglitz, Christos Zikos, Antonios Kolocouris, Holger Gohlke:
Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations. J. Chem. Inf. Model. 56(1): 110-126 (2016) - [j1]Harris Ioannidis, Antonios Drakopoulos, Christina Tzitzoglaki, Nadine Homeyer, Felix Kolarov, Paraskevi Gkeka, Kathrin Freudenberger, Christos Liolios, Günter Gauglitz, Zoe Cournia, Holger Gohlke, Antonios Kolocouris:
Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM. J. Chem. Inf. Model. 56(5): 862-876 (2016)
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