Our work focuses on exploring structure and dynamics of biological systems and linking those to function using computational methods. Our goal is to utilize this knowledge in order to understand the biophysics behind biomolecules and rationally design new chemical entities that could contribute in treating human disease. For this purpose we employ a wide range of physics-based techniques, such as enhanced sampling Molecular Dynamics, Monte Carlo, quantum mechanics calculations, free energy perturbation simulations, Markov State models, Machine Learning, pharmacological property prediction, docking, and homology/loop modeling.
October 2013: The lab participates in the UberCloud HPC Experiment Round 3 with the project: "TEAM 61 – Using Cloud Computing to Perform Molecular Dynamics Simulations of the Mutant PI3Kα Protein". Download the full report here.
June 2013:Zoe Cournia presents our results on PI3Ka inhibition in the "Next-Gen Kinase Inhibitors" and "Structure-based drug design" conferences in Boston MA.
June 2013: The lab participates in the "Ubercloub experiment", where we will apply the cloud computing service model to workloads on remote Cluster Computing resources in the area of Computational Biology.
April 2013:Zoe Cournia presents our work on Arp2/3 and nanoparticle-membrane interactions in the ACS Spring Meeting in New Orleans, USA.
April 2013:Zoe Cournia co-organizes the TEDMED Athens conference.
March 2013:Zoe Cournia, George Patargias, and collaborator Brad Nolen are awarded 11.2 Million core hours on the CURIE supercomputer in France for their proposal: "Arp2/3 - Mechanistic studies of the Arp2/3 complex activation", following a PRACE contest.
November 2012: George Patargias, Zoe Cournia, and Brad Nolen receive access to HPC infrastructure provided by the HP-SEE project and the LinkSCEEM/Cy-Tera project totalling 500,000 core hours for the Arp2/3 project.
March 2012:Zoe Cournia attends the "New Approaches in Drug Design and Discovery" Workshop in Schloss Rauischholzhausen and the ACS National Meeting in San Diego and gives talks on our PI3Ka results.
November 2011:Eva Lionta wins the IKY National Fellowship for performing Master's studies in our group. She will work on the "Discovery of potent NURR1 activators using CADD for the treatment of Parkinson's Disease".
September 2011:George Patargias is awarded a Postdoctoral Fellowship from the Greek General Secretariat for Research and Techology to work on "Mechanistic and Inhibition Studies of the Arp2/3 complex activation".
March 2010:Thomas Evangelidis received a travel grant award to attend the DEISA/PRACE School entitled: “Tools and Techniques for Extreme Scalability”, held in Edinburgh, 29-31 March 2011. He is one of the three students selected from Greece to receive the award.
Nov 2009:Zoe Cournia is a Co-PI at a Synergasia grant entitled: “PIK3CA Oncogenic Mutations in Breast and Colon Cancers: Development of Targeted Anticancer Drugs and Diagnostics”.
Oct 2009:Evi Gkeka attended the “Biomolecular interactions workshop” in Alexandroupoli, Greece.