| The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ... Journal of computer-aided molecular design 34 (5), 601-633, 2020 | 116 | 2020 |
| Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge M Papadourakis, S Bosisio, J Michel Journal of computer-aided molecular design 32 (10), 1047-1058, 2018 | 23 | 2018 |
| FEPrepare: a web-based tool for automating the setup of relative binding free energy calculations S Zavitsanou, A Tsengenes, M Papadourakis, G Amendola, ... Journal of Chemical Information and Modeling 61 (9), 4131-4138, 2021 | 17 | 2021 |
| Energetics of a protein disorder–order transition in small molecule recognition C Mendoza-Martinez, M Papadourakis, S Llabrés, AA Gupta, PN Barlow, ... Chemical Science 13 (18), 5220-5229, 2022 | 12 | 2022 |
| Comparative Interaction Studies of Quercetin with 2-Hydroxyl-propyl-β-cyclodextrin and 2, 6-Methylated-β-cyclodextrin V Vakali, M Papadourakis, N Georgiou, N Zoupanou, DA Diamantis, ... Molecules 27 (17), 5490, 2022 | 10 | 2022 |
| Alchemical Free Energy Calculations on Membrane-Associated Proteins M Papadourakis, H Sinenka, P Matricon, J Hénin, G Brannigan, ... Journal of Chemical Theory and Computation 19 (21), 7437-7458, 2023 | 5 | 2023 |
| The effect of S427F mutation on RXRα activity depends on its dimeric partner I Galdadas, V Bonis, P Vgenopoulou, M Papadourakis, P Kakoulidis, ... Chemical Science 12 (44), 14700-14710, 2021 | 3 | 2021 |
| Identification of small-molecule antagonists targeting the Growth Hormone Releasing Hormone Receptor (GHRHR) MT Matsoukas, T Radomsky, V Panagiotopoulos, R du Preez, ... Authorea Preprints, 2023 | 1 | 2023 |
| Molecular dynamics based methods for the computation of standard binding free energies and binding selectivity of inhibitors of proteins of pharmaceutical interest M Papadourakis The University of Edinburgh, 2021 | 1 | 2021 |
| Free energy landscape of the PI3Kα C-terminal activation DM Kotzampasi, M Papadourakis, JE Burke, Z Cournia Computational and Structural Biotechnology Journal, 2024 | | 2024 |
| Natural Compounds for Bone Remodeling: A Computational and Experimental Approach Targeting Bone Metabolism-Related Proteins AT Loukas, M Papadourakis, V Panagiotopoulos, A Zarmpala, ... International Journal of Molecular Sciences 25 (9), 5047, 2024 | | 2024 |
| Computational investigation of BMAA and its carbamate adducts as potential GluR2 modulators I Diakogiannaki, M Papadourakis, V Spyridaki, Z Cournia, A Koutselos Journal of Chemical Information and Modeling, 2024 | | 2024 |
| A Computational Workflow for the Discovery of Selective Cyclophilin D Inhibitors M Papadourakis, ME Kouridaki, J Juárez-Jiménez PROGRAMME & ABSTRACTS 10, 12, 0 | | |
