| On the impact of sorbent mobility on the sorbed phase equilibria and dynamics: a study of methane and carbon dioxide within the zeolite imidazolate framework-8 E Pantatosaki, G Megariotis, AK Pusch, C Chmelik, F Stallmach, ... The Journal of Physical Chemistry C 116 (1), 201-207, 2012 | 106 | 2012 |
| Atomistic Simulation Studies on the Dynamics and Thermodynamics of Nonpolar Molecules within the Zeolite Imidazolate Framework-8 GMGKP Evangelia Pantatosaki, Federico G. Pazzona J. Phys. Chem. B 114 (7), 2493–2503, 2010 | 68 | 2010 |
| Slip-spring model for the linear and nonlinear viscoelastic properties of molten polyethylene derived from atomistic simulations AP Sgouros, G Megariotis, DN Theodorou Macromolecules 50 (11), 4524-4541, 2017 | 58 | 2017 |
| Equation of state based slip spring model for entangled polymer dynamics GG Vogiatzis, G Megariotis, DN Theodorou Macromolecules 50 (7), 3004-3029, 2017 | 56 | 2017 |
| Dual inhibitors for aspartic proteases HIV-1 PR and renin: advancements in AIDS–hypertension–diabetes linkage via molecular dynamics, inhibition assays, and binding free energy … H Tzoupis, G Leonis, G Megariotis, CT Supuran, T Mavromoustakos, ... Journal of Medicinal Chemistry 55 (12), 5784-5796, 2012 | 44 | 2012 |
| Systematic coarse graining of 4-cyano-4′-pentylbiphenyl G Megariotis, A Vyrkou, A Leygue, DN Theodorou Industrial & engineering chemistry research 50 (2), 546-556, 2011 | 43 | 2011 |
| Computational studies of darunavir into HIV-1 protease and DMPC bilayer: necessary conditions for effective binding and the role of the flaps G Leonis, Z Czyznikowska, G Megariotis, H Reis, MG Papadopoulos Journal of chemical information and modeling 52 (6), 1542-1558, 2012 | 38 | 2012 |
| Rational design, efficient syntheses and biological evaluation of N, N′-symmetrically bis-substituted butylimidazole analogs as a new class of potent Angiotensin II receptor … G Agelis, A Resvani, C Koukoulitsa, T Tůmová, J Slaninová, D Kalavrizioti, ... European Journal of Medicinal Chemistry 62, 352-370, 2013 | 36 | 2013 |
| Exploring the interactions of irbesartan and irbesartan–2-hydroxypropyl-β-cyclodextrin complex with model membranes ΑS Liossi, D Ntountaniotis, TF Kellici, MV Chatziathanasiadou, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1859 (6), 1089-1098, 2017 | 30 | 2017 |
| Comparative study of the AT1 receptor prodrug antagonist candesartan cilexetil with other sartans on the interactions with membrane bilayers C Fotakis, G Megariotis, D Christodouleas, E Kritsi, P Zoumpoulakis, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1818 (12), 3107-3120, 2012 | 27 | 2012 |
| Slip spring-based mesoscopic simulations of polymer networks: Methodology and the corresponding computational code G Megariotis, GG Vogiatzis, AP Sgouros, DN Theodorou Polymers 10 (10), 1156, 2018 | 26 | 2018 |
| Multiscale simulations of graphite-capped polyethylene melts: brownian dynamics/kinetic Monte Carlo compared to atomistic calculations and experiment AP Sgouros, GG Vogiatzis, G Megariotis, C Tzoumanekas, DN Theodorou Macromolecules 52 (19), 7503-7523, 2019 | 22 | 2019 |
| Mesoscopic simulations of free surfaces of molten polyethylene: Brownian dynamics/kinetic Monte Carlo coupled with square gradient theory and compared to atomistic calculations … AP Sgouros, AT Lakkas, G Megariotis, DN Theodorou Macromolecules 51 (23), 9798-9815, 2018 | 21 | 2018 |
| Comparative study of interactions of aliskiren and AT1 receptor antagonists with lipid bilayers A Sadeghpour, M Rappolt, D Ntountaniotis, P Chatzigeorgiou, K Viras, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1848 (4), 984-994, 2015 | 14 | 2015 |
| Mesoscopic simulations of crosslinked polymer networks G Megariotis, GG Vogiatzis, L Schneider, M Müller, DN Theodorou Journal of Physics: Conference Series 738 (1), 012063, 2016 | 13 | 2016 |
| In silico study of levodopa in hydrated lipid bilayers at the atomistic level G Megariotis, N Romanos, A Avramopoulos, G Mikaelian, DN Theodorou Journal of Molecular Graphics and Modelling 107, 107972, 2021 | 5 | 2021 |
| Molecular dynamics simulations of stretch‐induced crystallization in layered polyethylene N Romanos, G Megariotis, DN Theodorou Polymer Crystallization 4 (3), e10172, 2021 | 5 | 2021 |
| Molecular simulations of dopamine in a lipid bilayer G Megariotis, NA Romanos, DN Theodorou AIP Conference Proceedings 2343 (1), 2021 | 5 | 2021 |
| Computer simulation of the nonlinear optical properties of Langmuir–Blodgett films of a squaraine derivative G Megariotis, A Avramopoulos, MG Papadopoulos, H Reis The Journal of Physical Chemistry C 116 (29), 15449-15457, 2012 | 5 | 2012 |
| Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin G Megariotis, G Mikaelian, A Avramopoulos, N Romanos, DN Theodorou Journal of Molecular Graphics and Modelling 117, 108305, 2022 | 4 | 2022 |
