Publications - Affiliation: National And Kapodistrian University Of Athens
2025
[98] Ocean Chlorophyll Feedback in a Coupled Ocean-Atmosphere Model for the Mediterranean and Black Seas (, and ), In Journal of Geophysical Research: Oceans, volume 130, . [bibtex] [url] [doi]
[97] N-Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor (, and ), In ChemPhysChem, volume n/a, . [bibtex] [url] [doi]
[96] Photophysical Investigation of Dyes and Dye-PMMA Systems: Insights into Absorption, Emission, and Charge Transfer Mechanisms (, , , , , , and ), In The Journal of Physical Chemistry A, volume 129, . [bibtex] [url] [doi]
[95] On the correction factors for small field dosimetry in 1.5T MR-linacs (, , , , and ), In Physics in Medicine & Biology, IOP Publishing, volume 70, . [bibtex] [url] [doi]
[94] Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molecular Modeling (, , , , , , , , and ), In Pharmaceuticals, volume 18, . [bibtex] [url] [doi]
2024
[93] Turbidity effects on the Aegean sea surface properties using numerical simulations (, , and ), In Ocean Dynamics, volume 75, . [bibtex] [url] [doi]
[92] LURAD: Design Study of a Comprehensive Radiation Monitor Package for the Gateway and the Lunar Surface (, , , , , , , , , , , , , and ), In Advances in Space Research, . [bibtex] [url] [doi]
[91] Ocean-wave-atmosphere coupling effect in Medicane forecasting (, , , and ), In Atmospheric Research, volume 304, . [bibtex] [url] [doi]
[90] PP22.15 MONTE CARLO-BASED DETERMINATION OF MAGNETIC FIELD CORRECTION FACTORS FOR SMALL FIELD DOSIMETRY IN 1.5T MR-LINACS (, , , , and ), In , Elsevier, volume 125, . [bibtex] [url] [doi]
[89] O.4.1 MONTE CARLO DETERMINATION OF MAGNETIC FIELD CORRECTION FACTORS UNDER SMALL IRRADIATION FIELDS IN 1.5T MR-LINACS (, , , and ), In , Elsevier, volume 127, . [bibtex] [url] [doi]
[88] Impact of air quality model settings for the evaluation of emission reduction strategies to curb air pollution (, , , , , , , , , and ), In Environmental Research, . [bibtex] [url] [doi]
[87] Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive Human Adenosine A3 Receptor (, and ), In The Journal of Physical Chemistry B, volume 128, . [bibtex] [url] [doi]
[86] Electronic structure, absorption spectra and oxidation dynamics in polyynes and dicyanopolyynes (, and ), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 26, . [bibtex] [url] [doi]
[85] Wave Energy Potential in the Mediterranean and Black Seas: A 15-Year Hindcast and Ocean Current Influence (, , and ), In Technical Annals, volume 1, . [bibtex] [url] [doi]
[84] Beneficial Effects of Sideritis clandestina Extracts and Sideridiol against Amyloid β Toxicity (, , , , , , , , , , , , and ), In Antioxidants, volume 13, . [bibtex] [url] [doi]
[83] Docking, MD Simulations, and DFT Calculations: Assessing W254’s Function and Sartan Binding in Furin (, and ), In Current Issues in Molecular Biology, volume 46, . [bibtex] [url] [doi]
[82] Relative profile measurements in 1.5T MR-linacs: investigation of central axis deviations (, , , , and ), In Physics in Medicine & Biology, IOP Publishing, volume 69, . [bibtex] [url] [doi]
2023
[81] Electronic Structure of the Low-Lying States of the Triatomic MoS2 Molecule: The Building Block of 2D MoS2 (, and ), In ChemPhysChem, . [bibtex] [url] [doi]
[80] Comparative Study of Receptor-, Receptor State-, and Membrane-Dependent Cholesterol Binding Sites in A2A and A1 Adenosine Receptors Using Coarse-Grained Molecular Dynamics Simulations (), In Journal of Chemical Information and Modeling, volume 63, . [bibtex] [url] [doi]
[79] Synthesis and Testing of Analogs of the Tuberculosis Drug Candidate SQ109 against Bacteria and Protozoa: Identification of Lead Compounds against Mycobacterium abscessus and Malaria Parasites (), In ACS Infectious Diseases, volume 9, . [bibtex] [url] [doi]
[78] Dose-response dependencies of OSL dosimeters in conventional linacs and 1.5T MR-linacs: an experimental and Monte Carlo study (, , , , , and ), In Physics in Medicine & Biology, volume 68, . [bibtex] [url]
[77] Assessing the Accuracy of 3D-VAR in Supercell Thunderstorm Forecasting: A Regional Background Error Covariance Study (, and ), In Atmosphere, volume 14, . [bibtex] [url] [doi]
[76] Assimilating Aeolus Satellite Wind Data on a Regional Level: Application in a Mediterranean Cyclone Using the WRF Model (, and ), In Atmosphere, volume 14, . [bibtex] [url] [doi]
[75] A Multilevel Study of Eupatorin and Scutellarein as Anti-Amyloid Agents in Alzheimer’s Disease (, , , , , , , , , and ), In Biomedicines, volume 11, . [bibtex] [url] [doi]
[74] A Background Error Statistics Analysis over the Mediterranean: The Impact on 3DVAR Data Assimilation (), In Environmental Sciences Proceedings, volume 26, . [bibtex] [url] [doi]
[73] Bacterial Lectin FimH and Its Aggregation Hot-Spots: An Alternative Strategy against Uropathogenic Escherichia coli (), In Pharmaceutics, volume 15, . [bibtex] [url] [doi]
[72] Effects of clouds and aerosols on downwelling surface solar irradiance nowcasting and sort-term forecasting (, , , , , , , , and ), In Atmospheric Measurement Techniques Discussions, volume 2023, . [bibtex] [url] [doi]
[71] The effect of water turbidity on the upper-ocean properties and dynamics in the Mediterranean and Black Seas (), Technical report, Copernicus Meetings, . [bibtex] [url] [doi]
2022
[70] Clusterin in Alzheimer's disease: An amyloidogenic inhibitor of amyloid formation? (, , , , , , and ), In Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease, volume 1868, . [bibtex] [url] [doi]
[69] Dosimetry in 1.5 T MR-Linacs: Monte Carlo determination of magnetic field correction factors and investigation of the air gap effect (, , , , , and ), In Medical Physics, volume , . [bibtex] [url] [doi]
[68] Effects of secondary ice processes on a stratocumulus to cumulus transition during a cold-air outbreak (, , , , , , and ), In Atmospheric Research, . [bibtex] [url] [doi]
[67] Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study (, , and ), In Journal of Molecular Liquids, volume 365, . [bibtex] [url] [doi]
[66] Discovery of a High Affinity Adenosine A1/A3 Receptor Antagonist with a Novel 7-Amino-pyrazolo[3,4-d]pyridazine Scaffold (, , , , , , , , , , and ), In ACS Medicinal Chemistry Letters, volume 0, . [bibtex] [url] [doi]
[65] Cyclo[18]carbon including zero-point motion: ground state, first singlet and triplet excitations, and hole transfer (, , and ), In Phys. Chem. Chem. Phys., volume 24, . [bibtex] [url] [doi]
[64] Quantification of Nanoscale Dose Enhancement in Gold Nanoparticle-Aided External Photon Beam Radiotherapy (, , , , and ), In Cancers, volume 14, . [bibtex] [url] [doi]
[63] The Impact of Ocean–Atmosphere Coupling on the Prediction of Mediterranean Cyclones: A Case Study of Medicane Ianos (), In Environmental Sciences Proceedings, volume 23, . [bibtex] [url] [doi]
2021
[62] Effects of Structural Dynamics on Charge Carrier Transfer in B‑DNA: A Combined MD and RT-TDDFT Study (), In The Journal of Physical Chemistry B, volume 125, . [bibtex] [url] [doi]
[61] Wind and wave extremes associated with tropical-like cyclones in the Mediterranean basin (), In International Journal of Climatology, volume 41, . [bibtex] [url] [doi]
[60] Study of Candesartan (CAN)Cilexetil: 2-Hydroxypropyl-β-Cyclodextrin InteractionsInteractions: A Computational Approach Using Steered Molecular DynamicsMolecular dynamics Simulations ( and ), Chapter in (Mavromoustakos, Thomas, Tzakos, Andreas G., Durdagi, Serdar, eds.), . [bibtex] [url] [doi]
[59] Investigation of Cylindrical Waveguides with Periodic Wedge-Shaped Azimuthal Corrugations Excited by TE Modes Using the FDTD Method (), In Journal of Infrared, Millimeter, and Terahertz Waves, volume 42, . [bibtex] [url] [doi]
[58] The Saharan convective boundary layer structure over large scale surface heterogeneity: A large eddy simulation study (), In Atmospheric Research, volume 248, . [bibtex] [url] [doi]
[57] Interplay of cholesterol, membrane bilayers and the AT1R: A cholesterol consensus motif on AT1R is revealed (, , , , and ), In Computational and Structural Biotechnology Journal, volume 19, . [bibtex] [url] [doi]
[56] Context-dependent Cryptic Roles of Specific Residues in Substrate Selectivity of the UapA Purine Transporter (, , , and ), In Journal of Molecular Biology, volume 433, . [bibtex] [url] [doi]
[55] A study of the micellar aggregation of aqueous N, N, N-decyltrimethyl ammonium chloride via extended microsecond-time atomistic molecular dynamics simulation and realistic potential models ( and ), In Journal of Molecular Liquids, Elsevier, volume 331, . [bibtex] [url] [doi]
[54] Assessment of a regional physical-biogeochemical stochastic ocean model. Part 2: empirical consistency. (), In Ocean Modell., volume 160, . [bibtex] [url] [doi]
[53] Assessment of a regional physical-biogeochemical stochastic ocean model. Part 1: ensemble generation (), In Ocean Modell., volume 160, . [bibtex] [url] [doi]
[52] Inside and Out of the Pore: Comparing Interactions and Molecular Dynamics of Influenza A M2 Viroporin Complexes in Standard Lipid Bilayers (, and ), In Journal of Chemical Information and Modeling, . [bibtex] [url] [doi]
[51] Modeling Extreme Warm-Air Advection in the Arctic During Summer: The Effect of Mid-Latitude Pollution Inflow on Cloud Properties (, , and ), In Journal of Geophysical Research: Atmospheres, volume 126, . [bibtex] [url] [doi]
[50] Hydration thermodynamics of cytosolic phospholipase A2 GIVA predict its membrane-associated parts and its highly hydrated binding site, In Journal of Biomolecular Structure and Dynamics, Taylor & Francis, volume 39, . [bibtex] [url] [doi]
[49] Investigation of Air-Sea Turbulent Momentum Flux over the Aegean Sea with a Wind-Wave Coupling Model (), In Atmosphere, volume 12, . [bibtex] [url] [doi]
[48] Oil spill model uncertainty quantification using an atmospheric ensemble (), In Ocean Science, volume 17, . [bibtex] [url] [doi]
2020
[47] Variability of water exchanges through the Strait of Hormuz (), In Ocean Dynamics, volume 70, . [bibtex] [url] [doi]
[46] Direct aerosol absorption at the Eastern Mediterranean ( and ), In Atmos. Environ., volume 231, . [bibtex] [url] [doi]
[45] Exploring the role of the membrane bilayer in the recognition of candesartan by its GPCR AT1 receptor (), In Biochimica et Biophysica Acta (BBA) - Biomembranes, volume 1862, . [bibtex] [url] [doi]
[44] The boundary lipid around DMPC-spanning influenza A M2 transmembrane domain channels: Its structure and potential for drug accommodation (), In Biochimica et Biophysica Acta (BBA)- Biomembranes, volume 1862, . [bibtex] [url] [doi]
[43] Dissolved oxygen variability in the Mediterranean Sea (), In J. Mar. Syst., volume 115, . [bibtex] [url] [doi]
[42] Urban mitigation and building adaptation to minimize the future cooling energy needs ( and ), In Solar Energy, volume 204, . [bibtex] [url] [doi]
[41] Hole Transfer in Cumulenic and Polyynic Carbynes (), In The Journal of Physical Chemistry, volume 124, . [bibtex] [url] [doi]
[40] Chemical Probes for Blocking of Influenza A M2 Wild-type and S31N Channels (), In ACS Chemical Biology, volume 15, . [bibtex] [url] [doi]
[39] Investigation of the Drug Resistance Mechanism of M2-S31N Channel Blockers through Biomolecular Simulations and Viral Passage Experiments (), In ACS Pharmacology & Translational Science, volume 3, . [bibtex] [url]
[38] Ebselen, Disulfiram, Carmofur, PX-12, Tideglusib, and Shikonin Are Nonspecific Promiscuous SARS-CoV-2 Main Protease Inhibitors (), In ACS Pharmacology & Translational Science, volume 3, . [bibtex] [url] [doi]
[37] Pharmacological characterisation of novel adenosine A3 receptor antagonists (), In Nature Scientific Reports, volume 10, . [bibtex] [url] [doi]
[36] Dosimetric evaluation of the Leksell GammaPlan Convolution dose calculation algorithm (), In Physics in Medicine & Biology, volume 65, . [bibtex] [url] [doi]
[35] Strong spin-orbit torque effect on magnetic defects due to topological surface state electrons in Bi2Te3 ( and ), In Phys. Rev. B, volume 102, . [bibtex] [url] [doi]
[34] The Impact of Tides on the Bay of Biscay Dynamics (), In Journal of Marine Science and Engineering, volume 8, . [bibtex] [url] [doi]
[33] Hole transfer in open carbynes (), In Materials, volume 13, . [bibtex] [url] [doi]
2019
[32] On the interplay between the local structure and dynamics in low concentration mixtures of H2O and HOD in the [Emim+][TF2N−] room temperature ionic liquid (, , and ), In Journal of Molecular Liquids, . [bibtex] [url] [doi]
[31] Delving into the amyloidogenic core of human leukocyte chemotactic factor 2 (, , , , and ), In Journal of Structural Biology, . [bibtex] [url] [doi]
[30] The gram-negative outer membrane modeler: Automated building of lipopolysaccharide-rich bacterial outer membranes in four force fields (, and ), In Journal of Computational Chemistry, volume 40, . [bibtex] [url] [doi]
[29] 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 (, , , , , and ), In Journal of Chemical Information and Modeling, volume 59, . [bibtex] [url] [doi]
[28] Structural Characterization of Agonist Binding to an A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments (, , , , and ), In Journal of Medicinal Chemistry, volume 62, . [bibtex] [url] [doi]
[27] Structure Distribution of Gaseous Ions in Strong Electrostatic Fields ( and ), In The Journal of Physical Chemistry A, volume 123, . [bibtex] [url] [doi]
[26] Modeling Extreme Warm-Air Advection in the Arctic: The Role of Microphysical Treatment of Cloud Droplet Concentration (), In Journal of Geophysical Research- Atmospheres, volume 124, . [bibtex] [url] [doi]
[25] The emergence of magnetic flux and its role on the onset of solar dynamic events (), In Philosophical Transactions of the Royal Society A, volume 377, . [bibtex] [url] [doi]
[24] Eruptions and flaring activity in emerging quadrupolar regions ( and ), In A&A, volume 630, . [bibtex] [url] [doi]
[23] Structural characterization and molecular dynamics simulations of the caprine and bovine solute carrier family 11 A1 (SLC11A1) ( and ), In Journal of Computer-Aided Molecular Design, volume 33, . [bibtex] [url] [doi]
[22] Successful and Failed Flux Tube Emergence in the Solar Interior (, and ), In The Astrophysical Journal, American Astronomical Society, volume 874, . [bibtex] [url] [doi]
[21] Recurrent CME-like Eruptions in Emerging Flux Regions. II. Scaling of Energy and Collision of Successive Eruptions (, and ), In The Astrophysical Journal, American Astronomical Society, volume 876, . [bibtex] [url] [doi]
[20] Kelvin - Helmholtz Instability and Alfvénic Vortex Shedding in Solar Eruptions ( and ), In The Astrophysical Journal, American Astronomical Society, volume 884, . [bibtex] [url] [doi]
2018
[19] αCGRP, another amyloidogenic member of the CGRP family (, , , , , and ), In Journal of Structural Biology, volume 203, . [bibtex] [url] [doi]
[18] Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode (, , , , , , , and ), In Journal of Chemical Information and Modeling, volume 58, . [bibtex] [url] [doi]
[17] Direct radiative impacts of desert dust on atmospheric water content (), In Aerosol Science and Technology, Taylor & Francis, volume 52, . [bibtex] [url] [doi]
[16] Investigation of the Mediterranean Cyclone Cleopatra using the WRF model: Sensitivity analysis and ensemble forecasting approach (, , , and ), In , Preprints, . [bibtex] [url] [doi]
[15] A Cancellation Nanoflare Model for Solar Chromospheric and Coronal Heating (, and ), In The Astrophysical Journal, American Astronomical Society, volume 862, . [bibtex] [url] [doi]
[14] Sensitivity analysis on a Mediterranean tropical - like cyclone over southwestern Greece (), In Proceedings of the 14th International Conference on Metereology, Climatology and Atmospheric Physics, . [bibtex] [pdf]
2017
[13] Tracking the amyloidogenic core of IAPP amyloid fibrils: Insights from micro-Raman spectroscopy (, , , , , and ), In Journal of Structural Biology, volume 199, . [bibtex] [url] [doi]
[12] An investigation of thermodynamics, microscopic structure, depolarized Rayleigh scattering, and collision dynamics in Xe-N2 supercritical mixtures (, , , , and ), In Journal of Molecular Liquids, volume 245, . [bibtex] [url] [doi]
[11] Dynamics of flexible peptides under the action of an electrostatic field in the gas phase ( and ), In Journal of Molecular Liquids, volume 245, . [bibtex] [url] [doi]
[10] New particle formation in the southern Aegean Sea during the Etesians: importance for CCN production and cloud droplet number ( and ), In Atmos. Chem. Phys., volume 17, . [bibtex] [url] [doi]
[9] Monte Carlo and experimental determination of correction factors for gamma knife perfexion small field dosimetry measurements (, , , , , and ), In Physics in Medicine and Biology, volume 62, . [bibtex] [url] [doi]
[8] Aitken's method for estimating bilinear forms arising in applications (), In Calcolo, volume 54, . [bibtex] [url] [doi]
[7] Biomass burning aerosol transport and vertical distribution over the South African-Atlantic region (, , , , , , , , and ), In Journal of Geophysical Research: Atmospheres, volume 122, . [bibtex] [url] [doi]
[6] Recurrent CME-like Eruptions in Emerging Flux Regions. I. On the Mechanism of Eruptions (, and ), In The Astrophysical Journal, American Astronomical Society, volume 850, . [bibtex] [url] [doi]
2016
[5] Comparison of two film dosimetry methods for dose verification in stereotactic radiosurgery applications (, , , , and ), In Physica Medica, volume 32, . [bibtex] [url] [doi]
[4] Wire and extended ladder model predict THz oscillations in DNA monomers, dimers and trimers (), In Journal of Physics: Condensed Matter, volume 28, . [bibtex] [url] [doi]
[3] Monte carlo determination of correction factors for dosimetric measurements in gamma knife perfexion small fields (, , , , , and ), In Physica Medica, Elsevier, volume 32, . [bibtex] [url] [doi]
[2] A β-solenoid model of the Pmel17 repeat domain: insights to the formation of functional amyloid fibrils (), In Journal of Computer-Aided Molecular Design, volume 30, . [bibtex] [url] [doi]
[1] Molecular dynamics simulations and structure-based network analysis reveal structural and functional aspects of G-protein coupled receptor dimer interactions (), In Journal of Computer-Aided Molecular Design, volume 30, . [bibtex] [url] [doi]