| Allostery in its many disguises: from theory to applications SJ Wodak, E Paci, NV Dokholyan, IN Berezovsky, A Horovitz, J Li, ... Structure 27 (4), 566-578, 2019 | 299 | 2019 |
| 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 | 219 | 2015 |
| Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems P Gkeka, G Stoltz, A Barati Farimani, Z Belkacemi, M Ceriotti, JD Chodera, ... Journal of chemical theory and computation 16 (8), 4757-4775, 2020 | 159 | 2020 |
| 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 | 116 | 2016 |
| Structure and phase transformations of DPPC lipid bilayers in the presence of nanoparticles: insights from coarse-grained molecular dynamics simulations. JPP Ramalho, P Gkeka, L Sarkisov Langmuir 27 (7), 3723-3730, 2011 | 101 | 2011 |
| 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 | 96 | 2014 |
| Homogeneous hydrophobic–hydrophilic surface patterns enhance permeation of nanoparticles through lipid membranes P Gkeka, L Sarkisov, P Angelikopoulos The journal of physical chemistry letters 4 (11), 1907-1912, 2013 | 88 | 2013 |
| 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 Comput Biol 10(12), e1003917, 2014 | 73 | 2014 |
| Interactions of phospholipid bilayers with several classes of amphiphilic α-helical peptides: insights from coarse-grained molecular dynamics simulations P Gkeka, L Sarkisov The journal of physical chemistry B 114 (2), 826-839, 2010 | 71 | 2010 |
| Self-assembly of anionic, ligand-coated nanoparticles in lipid membranes P Angelikopoulos, L Sarkisov, Z Cournia, P Gkeka Nanoscale, 1040-1048, 2016 | 62 | 2016 |
| Free energy calculations reveal the origin of binding preference for aminoadamantane blockers of influenza A/M2TM pore P Gkeka, S Eleftheratos, A Kolocouris, Z Cournia Journal of Chemical Theory and Computation 9 (2), 1272-1281, 2013 | 52 | 2013 |
| Chasing collective variables using autoencoders and biased trajectories Z Belkacemi, P Gkeka, T Lelièvre, G Stoltz Journal of chemical theory and computation 18 (1), 59-78, 2021 | 50 | 2021 |
| Exploring a non-ATP pocket for potential allosteric modulation of PI3Kα P Gkeka, A Papafotika, S Christoforidis, Z Cournia The Journal of Physical Chemistry B 119 (3), 1002-1016, 2015 | 37 | 2015 |
| Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM H Ioannidis, A Drakopoulos, C Tzitzoglaki, N Homeyer, F Kolarov, ... J. Chem. Inf. Model., 2016 | 34 | 2016 |
| Spontaneous formation of a barrel-stave pore in a coarse-grained model of the synthetic LS3 peptide and a DPPC lipid bilayer P Gkeka, L Sarkisov The Journal of Physical Chemistry B 113 (1), 6-8, 2009 | 28 | 2009 |
| Automated design of macrocycles for therapeutic applications: from small molecules to peptides and proteins D Sindhikara, M Wagner, P Gkeka, S Güssregen, G Tiwari, G Hessler, ... Journal of Medicinal Chemistry 63 (20), 12100-12115, 2020 | 21 | 2020 |
| Exercise training attenuates the development of cardiac autonomic dysfunction in diabetic rats I Nakos, NPE Kadoglou, P Gkeka, AT Tzallas, N Giannakeas, ... in vivo 32 (6), 1433-1441, 2018 | 17 | 2018 |
| The role of patterned hydrophilic domains in nanoparticle-membrane interactions P Gkeka, P Angelikopoulos Current Nanoscience 7 (5), 690-698, 2011 | 17 | 2011 |
| Phase diagram of a stratum corneum lipid mixture M Podewitz, Y Wang, P Gkeka, S von Grafenstein, KR Liedl, Z Cournia The Journal of Physical Chemistry B 122 (46), 10505-10521, 2018 | 16 | 2018 |
| Contact map fingerprints of protein-ligand unbinding trajectories reveal mechanisms determining residence times computed from Scaled Molecular Dynamics M Bianciotto, P Gkeka, DB Kokh, R Wade, M Hervé https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00453, 2021 | 14 | 2021 |
Zoe CourniaSenior Researcher - Associate Professor level, Biomedical Research Foundation, Academy of AthensVerified email at bioacademy.gr
