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Computational Drug Design and Synthesis - Biophysical Chemistry - Computational Organic Chemistry

PRESENT MEMBERS

Giorgos Laros

Education: 

2021-today: PhD Candidate in Drug Design and Synthesis

E-mail: glaros@pharm.uoa.gr


Anna Chorianopoulou

Education:

♦01/2024-today: PhD Candidate on Computational Drug design

♦ 10/2021-01/2024, MRes in Dept of Pharmacy, NKUA, MRes thesis: structure-based drug design of new antagonists against A3 adenosine receptor using MD simulations and TI/MD binding free energy calculations

♦ 2015-2021, MPharm degree, Dept of Pharmacy, NKUA

E-mail: annagchor@gmail.com, annagchor@pharm.uoa.gr


Kyriakos Georgiou

Education:

♦ December 2023 - today: PhD candidate, computational drug design for membrane proteins

♦ 2018-July 2023: MPharm 

Project thesis: MD simulations of compounds to influenza A M2 protein to support ssNMR experiments (collaborative project with Prof Loren Andreas, Max Planck, Germany)

E-mail: kgeorgiou@pharm.uoa.gr


Marina Christofidi

Education:

♦2024-today: PhD Candidate in Computational biophysics

CG and AA MD simulations of GPCRs-lipid interactions

♦ 2021- 2024, MRes Degree, Computational Biology-Bioinformatics, Faculty of Biology, National Kapodistrian University of Athens, Greece

CG MD simulations of GPCRs - cholesterol interactions

Thesis: ''Comparative study of receptor and receptor state-depended cholesterol binding sites in Angiotensin 1 Receptors using coarse-grained molecular dynamics simulations'' 

♦ 2013-2021, Integrated Masters Diploma in Biological Applications and Technology Department, University of Ioannina, Greece

Diploma Thesis: “ Utilisation of Databases and tools of bioinformatics in Enzyme engineering and molecular modelling and docking of EstDZ3  with ligands of interest. ”  

E-mail: marinachris16@gmail.com


Athina Konstantinidi

November 2023-today: research collaborator, biophysics of influenza A M2 drugs - membrane interactions, liposomic formulations of anti-Mtb drugs

Education:

♦ January 2023-October 2023: post-doctoral researcher, biophysics of influenza A M2 drugs - membrane interactions, liposomic formulations of anti-Mtb drugs

♦ July 2022, EBSA post-doc fellowship for running d2-ssNMR experiments in Dr Phill Williamson group (Chemistry, Southampton)

♦ March 2016 - December 2021, PhD in experimental and computational biophysics of influenza A M2 protein systems (A. Kolocouris)

♦ 2016, MSc in Organic Synthesis and its Applications in Chemical Industry, NKUA, MSc thesis: docking calculations of drugs actining on lipoxygenases (T. Mavromoustakos)

♦ 2014, Degree in Chemistry, NKUA (MSc equivalent) 

Skills: FEP/MD alchemical calculations, MD simulations, ssNMR, SAXS/WAXS, DSC experiments


Efpraxia Tzortzini

Academic positions:

♦ October 2023-today: teaching staff in Dept of Nutrition, Univ. of Peloponese (biology in undergraduate students)

Education:

♦ January 2023-today: post-doctoral researcher, Dept of Pharmacy, NKUA, study of Adenosine and P2X7 receptors using atomistic and coarse-grained MD simulations. Implementation of binding free energy calculations to design new antagonists (A. Kolocouris)

♦ Jul.2018 -January 2023, PhD Dept of Pharmacy, NKUA, in CG MD simulations of adenosine A1R - cholesterol interactions (A. Kolocouris)

♦ M.Sc in Drug Discovery and Translational Biology (University of Edinburgh)

♦ Degree (MSc equivalent) in Molecular Biology and Genetics (Democritus University of Thrace)

Skills: AA and GC MD simulations, Free energy calculations

E-mail: evtozrtz@pharm.uoa.gr


Ioannis Stylianakis

Research collaborator: Computational mechanistic organic chemistry: gold-catalyzed recations, weak hydrogen bonds in peptide folding, organic molecules and drugs conformational properties by DFT calculations.

Education:

♦ May 2023-today: research collaborator

♦ Dec. 2019 - March 2023, PhD in FGT calculations of Au(I)-catalyzed reactions of π-systems

♦ 2002-2004, MRes. in Synthetic Medicinal Chemistry (National and Kapodistrian University of Athens)

♦ 1996-2000, Degree in Chemistry (MSc equivalent) (University of Patras, Greece)

Skills: Ligands synthesis and full NMR spectra characterization, DFT calculations in reaction mechanisms calculations and in exploration of weak hydrogen bonds in peptide folding (NBO calculations).

E-mail: stylianakis@hotmail.com


MSc Students

  • Evi Theodoridou
  • Katerina Siokou
  • Sotiris Paraskevas
  • Evaggelia Vlachou
  • Theodoros Tsiftis