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

Available master and/or PhD research projects

• Characterization of the orthosteric binding area of adenosine receptor A1, A3 or A2B with atomistic MD simulations and mutagenesis experiments results (available)
• Computational drug design and synthesis of new antagonists of β-hydrolase inhibitors against type 2 diabetes (available)
• Computational drug design and synthesis of inhibitors of MmpL3 against tuberculosis (available)
• Computational drug design and synthesis of P2X7 antagonists against CNS disorders (available)
• Cholesterol binding to GPCRS receptors using coarse grained MD simulations (available)
• Binding free energy calculations of PSMA inhibitors (available)
• Gold-catalyzed organic reaction mechanisms using DFT calculations (available)

- PhD positions are currently available (19/03/2022). The PhD candidate will work in computational drug design using atomistic MD simulations, binding free energy calculations and binding kinetics calculations (against GPCRs and P2X7 receptors) and /or computational biophysics using coarse-grained MD simulations for studying protein - lipid interactions. The work will be performed in collaboration with medicinal chemists (Dr N Lougiakis, NKUA) and pharmacologists (Dr Graham Ladds, Cambidge) and/or in collaboration with experimental biophysicists.  Applicants with a related first degree backround (chemists, biologists, pharmacists, chemical engineers etc) and a master degree in a related field will be prioritized. Send your enquiry and cv to: ankol[at]pharm.uoa[dot]gr

Project theses

MD simulations and/or binding free energy calculations of adamantane drugs against influenza A M2 protein

MD simulations of bioconjugates binding to PSMA receptor