| Structure-based virtual screening for drug discovery: principles, applications and recent advances E Lionta, G Spyrou, D K Vassilatis, Z Cournia Current topics in medicinal chemistry 14 (16), 1923-1938, 2014 | 1096 | 2014 |
| Relative binding free energy calculations in drug discovery: recent advances and practical considerations Z Cournia, B Allen, W Sherman Journal of chemical information and modeling 57 (12), 2911-2937, 2017 | 701 | 2017 |
| Membrane protein structure, function, and dynamics: a perspective from experiments and theory Z Cournia, TW Allen, I Andricioaei, B Antonny, D Baum, G Brannigan, ... The Journal of membrane biology 248, 611-640, 2015 | 262 | 2015 |
| Rigorous free energy simulations in virtual screening Z Cournia, BK Allen, T Beuming, DA Pearlman, BK Radak, W Sherman Journal of Chemical Information and Modeling 60 (9), 4153-4169, 2020 | 172 | 2020 |
| Differential effects of cholesterol, ergosterol and lanosterol on a dipalmitoyl phosphatidylcholine membrane: a molecular dynamics simulation study Z Cournia, GM Ullmann, JC Smith The journal of physical chemistry B 111 (7), 1786-1801, 2007 | 159 | 2007 |
| Discovery of human macrophage migration inhibitory factor (MIF)-CD74 antagonists via virtual screening Z Cournia, L Leng, S Gandavadi, X Du, R Bucala, WL Jorgensen Journal of medicinal chemistry 52 (2), 416-424, 2009 | 157 | 2009 |
| DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations Y Wang, P Gkeka, JE Fuchs, KR Liedl, Z Cournia Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (11), 2846-2857, 2016 | 138 | 2016 |
| 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 | 115 | 2020 |
| Investigating the Structure and Dynamics of the PIK3CA Wild-Type and H1047R Oncogenic Mutant P Gkeka, T Evangelidis, M Pavlaki, V Lazani, S Christoforidis, B Agianian, ... PLoS computational biology 10 (10), e1003895, 2014 | 102 | 2014 |
| Therapeutic effects of an anti-Myc drug on mouse pancreatic cancer D Stellas, M Szabolcs, S Koul, Z Li, A Polyzos, C Anagnostopoulos, ... Journal of the National Cancer Institute 106 (12), dju320, 2014 | 93 | 2014 |
| Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF) AA Hare, L Leng, S Gandavadi, X Du, Z Cournia, R Bucala, ... Bioorganic & medicinal chemistry letters 20 (19), 5811-5814, 2010 | 89 | 2010 |
| Nurr1: RXRα heterodimer activation as monotherapy for Parkinson’s disease AD Spathis, X Asvos, D Ziavra, T Karampelas, S Topouzis, Z Cournia, ... Proceedings of the National Academy of Sciences 114 (15), 3999-4004, 2017 | 83 | 2017 |
| Magnetic nanoparticles coated with polyarabic acid demonstrate enhanced drug delivery and imaging properties for cancer theranostic applications M Patitsa, K Karathanou, Z Kanaki, L Tzioga, N Pippa, C Demetzos, ... Scientific reports 7 (1), 775, 2017 | 81 | 2017 |
| Membrane partitioning of anionic, ligand-coated nanoparticles is accompanied by ligand snorkeling, local disordering, and cholesterol depletion P Gkeka, P Angelikopoulos, L Sarkisov, Z Cournia PLoS computational biology 10 (12), e1003917, 2014 | 78 | 2014 |
| ChemBioServer: a web-based pipeline for filtering, clustering and visualization of chemical compounds used in drug discovery E Athanasiadis, Z Cournia, G Spyrou Bioinformatics 28 (22), 3002-3003, 2012 | 74 | 2012 |
| Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations H Leontiadou, I Galdadas, C Athanasiou, Z Cournia Scientific reports 8 (1), 15544, 2018 | 64 | 2018 |
| Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery M Kotzabasaki, I Galdadas, E Tylianakis, E Klontzas, Z Cournia, ... Journal of Materials Chemistry B 5 (18), 3277-3282, 2017 | 64 | 2017 |
| Self-assembly of anionic, ligand-coated nanoparticles in lipid membranes P Angelikopoulos, L Sarkisov, Z Cournia, P Gkeka Nanoscale 9 (3), 1040-1048, 2017 | 63 | 2017 |
| Rational design of allosteric modulators: Challenges and successes A Chatzigoulas, Z Cournia Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (6), e1529, 2021 | 61 | 2021 |
| Free energy methods in drug discovery—introduction Z Cournia, C Chipot, B Roux, DM York, W Sherman Free energy methods in drug discovery: Current state and future directions, 1-38, 2021 | 59 | 2021 |
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