Georgios Leonis

Georgios Leonis

Research Associate
Georgios Leonis

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Areas of specialization

Computational bio-physical chemistry, drug design/pharmacology, computational nanoscience/nanotoxicology.

Education

Ph.D. in Physical Chemistry, 2008, Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL, U.S.A.

Title: Theoretical Studies on Structure-Activity Relationships of FLP Neuropeptides.

 

BS in Chemistry, National and Kapodistrian University of Athens, Greece, 2002.

Specialization in physical chemistry; thesis on quantum chemistry.

Title: Applications of Density Functional Theory.

Research Experience

  • 2017–Present, Research associate, Department of Chemistry, University of Athens, Greece.
  • 2015–Present, Senior scientist, Novamechanics Ltd., Nicosia, Cyprus, and Athens, Greece.
  • 2010–2015, Post-doctoral researcher, Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece.
  • 2008–2009, Chemist in charge of the fuel laboratory in Rhodes, Greece, Hellenic Army.
  • 2002–2008, Research assistant, Department of Chemistry and Quantum Theory Project, University of Florida.
  • 2000 (June–August), Research assistant (chemical analyses of ceramics, glasses, industrial products and wastes), Institute of Geological and Mineral Exploration, Division of Analytical Laboratories, Athens, Greece.
  • 1999 (June–August), Research assistant (chemical analyses of waters and rocks), Institute of Geological and Mineral Exploration, Division of Analytical Laboratories, Athens, Greece.
  • 1998 (July–August), Research assistant (biochemical studies of opioids), Department of Endocrinology, College of Medicine, University of Crete, Greece.

Teaching Experience

  • General Chemistry and Biochemistry, Fall 2015–Present, Professor, Metropolitan College, Department of Biomedical Sciences, Athens, Greece.
  • General Chemistry, Fall 2002–Summer 2004 and Spring 2005–Summer 2008, University of Florida.
  • Biophysical Chemistry, Fall 2005, University of Florida.
  • Physical Chemistry, Fall 2004, University of Florida.
  • Private tutoring experience in Chemistry, Physics and Mathematics, 1996–2001, Athens, Greece.

Military Service

  • Hellenic Army, 2008–2009.

Awards and Honors

  • Excellence in Teaching Award, Department of Chemistry, University of Florida, 2004.
  • Graduate Fellowship, University of Florida, 2003–2004.
  • Graduate Student Council Travel Grant, University of Florida, 2006, 2008.
  • Chemical Physics Center Travel Award, University of Florida, 2008.

Professional Societies

  • American Chemical Society, member, 2006–Present.

Oral Presentations

  • “Computational Chemistry Applications in Polypharmacologic Design”, Seminar in Graduate Program “Cosmetology-Dermatopharmacology”, Department of Pharmacy, University of Athens, Athens, Greece, July 2017 (invited lecture).
  • “Computational Evaluation of Nanoparticles’ Properties”, NanoMILE and NanoFASE Meetings, Laško, Slovenia, October 2016.
  • “Advances in CeO2 Nanoparticle Systems”, NanoMILE Meeting, Edinburgh, Scotland, April 2016.
  • “Modeling the Interactions Between Nanoparticles and Biomolecules”, CompNanoTox2015, European Conference on Computational Nanotoxicology, Malaga, Spain, November 2015.
  • “Bridging the Gap Between Chemistry and Biology: Insights from Computational Chemistry”, National Hellenic Research Foundation, Athens, Greece, May 2015.
  • “The Contribution of Computational Chemistry in Combating Diseases: AIDS–Hypertension–Diabetes Correlation via Dual Inhibitors”, 4th Hellenic Conference What is New in Medicine, Society of Medical Studies, Royal Olympic Hotel, Athens, Greece, November 2014 (invited lecture).
  • “Theoretical Chemistry and Medicine”, Society for the Promotion of Education and Learning, Arsakeio School, Psychiko, Athens, Greece, November 2014 (invited lecture).
  • “Computational Prediction of Drug Binding to Target Proteins”, ARCADE Final Meeting, National Hellenic Research Foundation, Athens, Greece, May 2013.
  • “Computational Approaches to Rational Drug Design”, 5th NHRF – Örebro University: Life Science Research Conference, National Hellenic Research Foundation, Athens, Greece, October 2012.
  • “Effective Inhibition of Aspartic Proteases: Advancements in AIDS–Hypertension–Diabetes Linkage”, International Conference on Chemistry for Health, National Hellenic Research Foundation, Athens, Greece, September 2012 (invited lecture).
  • “Effective Inhibitors for Aspartic Proteases”, 15th Hellenic Symposium on Medicinal Chemistry, National Hellenic Research Foundation, Athens, Greece, May 2012 (invited lecture).
  • “Molecular Dynamics Applications in Drug Design”, The Role of Chemistry in the Design and Synthesis of Potential Drugs, Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, Athens, Greece, December 2011 (invited lecture).
  • “Molecular Dynamics and Binding Free Energy Calculations in Protein Systems: Advancements on Hypertension Treatment”, Structure– and Computer–aided Design Workshop: Bioactive Molecules & Materials, National Hellenic Research Foundation, Athens, Greece, November 2011 (invited lecture).
  • “Insights into the Development of New Medications for Drug–Target Proteins”, ARCADE International Advisory Board Meeting, National Hellenic Research Foundation, Athens, Greece, May 2011.
  • “Computational Studies on Structure-Activity Relationships in FF Neuropeptide”, 235th American Chemical Society National Meeting, New Orleans, LA, April 2008.
  • “Structure-Activity Relationships in NPFF Neuropeptide”, 48th Sanibel Symposium, St. Simons Island, GA, February 2008.
  • “Mechanism of Selectivity in Aquaporins and Aquaglyceroporins”, Biophysical Journal Club, University of Florida, January 2008.
  • “Conformational Entropy of Alanine versus Glycine”, Biophysical Journal Club, University of Florida, January 2008.
  • “Structure-Activity Relationships of FLPs Neuropeptides”, 47th Sanibel Symposium, St. Simons Island, GA, February 2007.
  • “Conformational Diversity in Neuropeptides”, Physical Chemistry Divisional Seminar, University of Florida, February 2006.
  • “Conformational Diversity in Neuropeptides”, Qualifying Examination, Division of Physical Chemistry, University of Florida, June 2006.
  • “DFDGAM Neuropeptide: Exploring its Structural Flexibility”, 46th Sanibel Symposium, St. Simons Island, GA, March 2006.
  • “Parallel Tempering Algorithm for Conformational Studies of Biological Molecules”, Physical Chemistry Divisional Seminar, University of Florida, March 2005.
  • “Hydrophobic Collapse in Multidomain Protein Folding”, Biophysical Journal Club, University of Florida, April 2005.

Relevant Coursework

  • Workshop organizer for “New methodologies for Drug Design”, National Hellenic Research Foundation, October 2013.
  • Session chair for the Theoretical and Computational Chemistry Division of the 231st American Chemical Society National Meeting in Atlanta, GA, March 2006.

Reviewer

  • Journal of the American Chemical Society (ACS), Journal of Chemical Information and Modeling (ACS), Food and Chemical Toxicology (Elsevier)

Research Grants/Funding

  • European Commission Project NanoGenTools (Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 691095).
  • European Commission Project nanoMILE (grant agreement no. 310451).
  • European Commission Project THALAMOSS (HEALTH.2012.1.2-1 grant agreement no. 306201).
  • Participation in proposal writing for the NanoPUZZLES project (European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement n° 309837).
  • Participation in proposal writing for the “STHENOS” project under “KRIPIS” action (co-financed by the European Union and Greece).
  • European Commission FP7-REGPOT-2009-1 Project “ARCADE” (Grant Agreement No. 245866).

Publications

*denotes corresponding author; underlined names indicate equal contributions.

28) Book Chapter: Nanoinformatics: an alternative of in vitro and in vivo nanotoxicity evaluations”, G. Leonis, A. Afantitis*, G. Melagraki*, In book: Nanotoxicology: Toxicity Evaluation, Risk Assessment and Management, V. Kumar, N. Dasgupta, S. Ranjan (eds.), CRC-​Taylor & Francis, 2017, accepted.

27) Effects of Vinblastine in Lipid Bilayers. G. Leonis, E. Semidalas, P.     Chatzigeorgiou, E. Pollatos, C. Semidalas, M. Rappolt, K. Viras, T. Mavromoustakos, Biochimica et Biophisica Acta-Biomembranes (2017), under review.

26) Book Chapter: “Strategy for Identification of Nanomaterial’s Critical Properties Linked to Biological Impacts: Interlinking of Experimental and Computational Approaches”, I. Lynch*, A. Afantitis, G. Leonis, G. Melagraki*, E. Valsami-Jones, In book: Advances in QSAR Modeling, Challenges and Advances in Computational Chemistry and Physics, vol. 24, K. Roy (ed.), Springer International Publishing AG, 2017, 25 May 2017, pp. 385–424, doi: 10.1007/978-3-319-56850-8_10.

25) Cheminformatics-Aided Discovery of Small–Molecule Protein–Protein Interaction (PPI) Dual Inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL). G. Melagraki, E. Ntougkos, V. Rinotas, C. Papaneophytou, G. Leonis, T. Mavromoustakos, G. Kontopidis, E. Douni, A. Afantitis*, G. Kollias*, PLoS Comput Biol., 13(4): e1005372 (2017). https://doi.org/10.1371/journal.pcbi.1005372. Selected for press release.

24) Computational Investigation of Fullerene-DNA interactions: Implications of Fullerene’s Size and Functionalization on DNA Structure and Binding Energetics. K. D. Papavasileiou*, A. Avramopoulos, G. Leonis, M. G. Papadopoulos, J. Mol. Graph. Model., 74: 177–192 (2017). doi: 10.1016/j.jmgm.2017.02.015.

23) Book Chapter: “Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project”, A-N Richarz, A. Avramopoulos, E. Benfenati, A. Gajewicz, N. Golbamaki, G. Leonis, R. L. Marchese Robinson, M. G. Papadopoulos, T. Puzyn, In book: Modelling the Toxicity of Nanoparticles, Part IV, L. Tran, M A. Bañares, R. Rallo (eds.), Springer International Publishing AG, 2017, 07 February 2017, pp. 303–324, doi: 10.1007/978-3-319-47754-1_10.

22) Book Chapter: “Open Source Chemoinformatics Software including KNIME Analytics Platform”, G. Leonis, G. Melagraki*, A. Afantitis*, In book: Handbook of Computational Chemistry, J. Leszczynski, et al. (eds.), Springer Science+Business Media Dordrecht 2016, Jan. 2016, pp. 1–30, doi: 10.1007/978-94-007-6169-8_57-1.

21) Discovery of HIV Type 1 Aspartic Protease Hit Compounds through Combined Computational Approaches. D. Xanthopoulos, E. Kritsi, C. T. Supuran, M. G. Papadopoulos, G. Leonis*, P. Zoumpoulakis*, ChemMedChem, 11: 1646–1652 (2016). doi: 10.1002/cmdc.201600220.

20) Development of a Potent 2-Oxoamide Inhibitor of Secreted Phospholipase A2 Guided by Molecular Docking Calculations and Molecular Dynamics Simulations. S. Vasilakaki, E. Barbayianni, G. Leonis, M.G. Papadopoulos, T. Mavromoustakos, M. H. Gelb, G. Kokotos*, Bioorg. Med. Chem., 24: 1683–1695 (2016). doi: 10.1016/j.bmc.2016.02.040.

19) Biological and Computational Evaluation of Resveratrol Inhibitors against Alzheimer’s Disease. C. Koukoulitsa*, C. Villalonga-Barber, R. Csonka, X. Alexi, G. Leonis, D. Dellis, E. Hamelink, O. Belda, B. R. Steele, M. Micha-Screttas, M. N. Alexis, M. G. Papadopoulos, T. Mavromoustakos*, J. Enzyme Inhib. Med. Chem., 31: 67–77 (2016). doi: 10.3109/14756366.2014.1003928.

18) A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes. G. Leonis*, A. Avramopoulos, K. D. Papavasileiou, H. Reis, T. Steinbrecher, M. G. Papadopoulos*, J. Phys. Chem. B., 119: 14971–14985 (2015). doi: 10.1021/acs.jpcb.5b05998.

17) Elucidation of the Binding Mechanism of Renin Using a Wide Array of Computational Techniques and Biological Assays. H. Tzoupis*, G. Leonis*, A. Avramopoulos, H. Reis, Ż. Czyżnikowska, S. Zerva, N. Vergadou, L. D. Peristeras, K. D. Papavasileiou, M. N. Alexis, T. Mavromoustakos, M. G. Papadopoulos*, J. Mol. Graph. Model., 62: 138–149 (2015). doi: 10.1016/j.jmgm.2015.09.015.

16) Investigation of the Interactions of Silibinin with 2-Hydroxypropyl-β-cyclodextrin through Biophysical Techniques and Computational Methods. T. F. Kellici, D. Ntountaniotis, G. Leonis, M. Chatziathanasiadou, A. V. Chatzikonstantinou, J. Becker-Baldus, C. Glaubitz, A. G. Tzakos*, K. Viras, P. Chatzigeorgiou, S. Tzimas, E. Kefala, G. Valsami*, H. Archontaki*, M. G. Papadopoulos, T. Mavromoustakos*, Mol. Pharmaceutics, 12: 954–965 (2015). doi: 10.1021/mp5008053.

15) Stability and Binding Effects of Silver(I) Complexes at Lipoxygenase-1. E. Vrontaki, G. Leonis, A. Avramopoulos, M. G. Papadopoulos, M. Simčič, S. Golič Grdadolnik, A. Afantitis, G. Melagraki, S. K. Hadjikakou*, T. Mavromoustakos*, J. Enzyme Inhib. Med. Chem., 30: 539–549 (2015). doi: 10.3109/14756366.2014.951348.

14) Elucidation of Conformational States, Dynamics and Mechanism of Binding in Human κ-Opioid Receptor Complexes. G. Leonis*, A. Avramopoulos, R. E. Salmas, S. Durdagi, M. Yurtsever, M. G. Papadopoulos*, J. Chem. Inf. Model., 54: 2294–2308 (2014). doi: 10.1021/ci5002873.

13) Systematic Molecular Dynamics, MM–PBSA and Ab Initio Approaches to the Saquinavir Resistance Mechanism in HIV-1 PR Due to 11 Double and Multiple Mutations. H. Tzoupis*, G. Leonis*, A. Avramopoulos, T. Mavromoustakos, M. G. Papadopoulos*, J. Phys. Chem. B., 118: 9538–9552 (2014). doi: 10.1021/jp502687q.

12) A Contribution to the Drug Resistance Mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir Complexes with HIV-1 Protease Due to Flap Mutation I50V: A Systematic MM–PBSA and Thermodynamic Integration Study. G. Leonis*, T. Steinbrecher, M. G. Papadopoulos*, J. Chem. Inf. Model., 53: 2141–2153 (2013). doi: 10.1021/ci4002102.

11) A Comparative Molecular Dynamics, MM–PBSA and Thermodynamic Integration Study of Saquinavir Complexes with Wild-Type HIV-1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single Mutants. H. Tzoupis*, G. Leonis*, T. Mavromoustakos, M. G. Papadopoulos*, J. Chem. Theory Comput., 9: 1754–1764 (2013). doi: 10.1021/ct301063k.

10) Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1. E. Vrontaki, G. Leonis, M. G. Papadopoulos, M. Simcic, S. Golic Grdadolnik, A. Afantitis, G. Melagraki, S. K. Hadjikakou*, T. Mavromoustakos*, J. Chem. Inf. Model., 52: 3293−3301 (2012). doi: 10.1021/ci3002759.

9)     Conformational Analysis of Two Novel Cytotoxic C2-substituted Pyrrolo[2.3-f]quinolines in Aqueous Media, Organic Solvents, Membrane Bilayers and at the Putative Active Site. N. Varvarigou, G. Megariotis, G. Leonis, E. Vrontaki, A-M. Maniati, M. Vlachou, A. Eikosipentaki, R. Kompogennitaki, M. G. Papadopoulos, S. Golic Grdadolnik, D. Komiotis, T. Mavromoustakos*, A. Tsotinis*, Bioorg. Med. Chem., 20: 6276–6284 (2012).                                      doi: 10.1016/j.bmc.2012.09.012.

8)     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 Calculations. H. Tzoupis, G. Leonis*, G. Megariotis, C. T. Supuran, T. M. Mavromoustakos, M. G. Papadopoulos*, J. Med. Chem., 55: 5784–5796 (2012). doi: 10.1021/jm300180r.

7)     Computational Studies of Darunavir into HIV-1 Protease and DMPC Bilayer: Necessary Conditions for Effective Binding and the Role of the Flaps. G. Leonis*, Ż. Czyżnikowska, G. Megariotis, H. Reis, M. G. Papadopoulos, J. Chem. Inf. Model., 52: 1542–1558 (2012).                              doi: 10.1021/ci300014z.

6)     Book Chapter: “Theoretical Studies of Interactions in Nanomaterials and Biological Systems”, H. Tzoupis, A. Avramopoulos*, H. Reis, G. Leonis*, S. Durdagi, T. Mavromoustakos, G. Megariotis, M. G. Papadopoulos*, In book: Towards Efficient Designing of Safe Nanomaterials: Innovative Merge of Computational Approaches and Experimental Techniques, RSC Nanoscience & Nanotechnology No. 25, J. Leszczynski, T. Puzyn, Eds., Royal Society of Chemistry, 2012, ch. 8, doi: 10.1039/9781849735476, www.rsc.org

5)     Conformational Properties and Energetic Analysis of Aliskiren in Solution and Receptor Site. A. Politi, G. Leonis*, H. Tzoupis, D. Ntountaniotis, M. G. Papadopoulos, S. Golic Grdadolnik, T. Mavromoustakos*, Molecular Informatics 30: 973–985 (2011). doi: 10.1002/minf.201100077.

4)     Binding of Novel Fullerene Inhibitors to HIV-1 Protease: Insight through Molecular Dynamics and Molecular Mechanics Poisson–Boltzmann Surface Area Calculations. H. Tzoupis, G. Leonis*, S. Durdagi, V. Mouchlis, T. Mavromoustakos, M. G. Papadopoulos*, J. Comput.-Aided Mol. Des. 25: 959–976 (2011). doi: 10.1007/s10822-011-9475-4.

3)     Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX Enzymes. N. Neophytou, G. Leonis*, N. Stavrinoudakis, M. Simčič, S. Golič Grdadolnik, E. Papavassilopoulou, G. Michas, P. Moutevelis-Minakakis, M. G. Papadopoulos, M. Zing, T. Mavromoustakos*, Molecular Informatics 30: 473–486 (2011). doi: 10.1002/minf.201000131.

2)     Structure-Activity Relationships in FF Neuropeptide Studied with Computational Simulations. G. Leonis, M. Arrar, A. E. Roitberg*, 235th American-Chemical-Society National Meeting, New Orleans, LA, Volume 235, APR 06-10, 2008.

1)     Computational Analysis of Conformational Diversity of FLPs Neuropeptides. G. Leonis, A. E. Roitberg*, 231st National Meeting of the American-Chemical-Society, Atlanta, GA, Volume 231, MAR 26-30, 2006.

Conferences

  • 25 major (international or national) meetings, 9 in the U.S., 6 in Greece, 3 in Spain, 2 in the UK, 2 in Belgium, 1 in Mexico, 1 in Turkey, 1 in Slovenia.

Training

  • Schrödinger Workshop: From Structural Biology to Drug Discovery, University of Athens, Athens, Greece, September 2010.
  • Modeling Proteins and Nucleic Acids with AMBER, Pittsburgh Supercomputing Center, Pittsburgh, PA, June 2005.

Language Proficiency

  • Greek: Fluent (Native language).
  • English: Fluent (US resident for over 6 years, Ph.D.).
  • French: Very good (DELF, Superieur I).

Computer Skills

  • Unix, Computer Modeling, High Performance Computing and programming experience, Microsoft Word, Excel, Powerpoint, End Note.
  • Software Experience: AMBER, NAMD, Gaussian, NWChem, GAMESS, MOPAC, AIM, HyperChem, Schrödinger suite, Modeller, AutoDock, DOCK, Rosetta.