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Computational Structural Biology group focusing on dissecting, understanding and predicting biomolecular interactions at the molecular level.

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On February 26th, 2019, Panos Koukos successfully defended his PhD Thesis (read more below).

Another doctor in the group!

Well done and congratulations

Panos thesis entitled Integrative modelling of biomolecular complexes: From small to large focusses on biomolecular docking, a field of computational structural biology which concerns itself with solving 3D puzzles describing how biomolecules interact to form complexes. More specifically, it zooms into complexes involving proteins embedded in the membrane surrounding every cell, and complexes between small compounds and protein receptors of pharmaceutical interest.

The thesis begins by describing the current state of the art in integrative modelling approaches, with a particular emphasis on docking. Integrative modelling refers to computational methods that make use of diverse sources of data to guide the simulations. Chapters two and three are dealing with membrane protein complexes, first establishing a benchmark dataset and then describing a method to model those by docking. Chapters four to six are devoted to small molecule docking with the former two describing our successful participation in an international blind docking challenge, and the latter a novel method making use of shape information to guide the docking of small molecules into their receptors. The thesis ends with critical perspectives and areas of interest for future developments.