25/02/2016

Thesis defence of Noelia Ferruz: "Understanding ligand-receptor recognition by means of high-throughput molecular dynamics. A perspective for drug discovery"

Next Friday, 4th of March, Noelia Ferruz, member of the Computational Biophysics Group of GRIB (IMIM-UPF) will defense her thesis: "Understanding ligand-receptor recognition by means of high-throughput molecular dynamics. A perspective for drug discovery" at 12.00 h. at the Josep Marull room placed on the ground floor of Doctor Aiguader, 80 (Campus Mar Building). You are all invited to this event.

Abstract

Understanding how receptor-ligand interactions occur is a first step towards designing new drugs. The complete reconstruction of the binding process in a drug-receptor system provides all the physical-chemistry variables for rational design of inhibitors of a chosen target, an important step in drug discovery. Although very powerful, direct experimental observation of full binding processes is very hard to perform. In this thesis, by using high-throughput molecular dynamics in the distributed computing project GPUGRID.net and analysing the resulting data by Markov state models (MSM), we successfully estimated kinetics, thermodynamics and binding modes for different molecular systems. In the initial works, we focused on estimating the potency of inhibitor-protein complexes. In subsequent studies, we described more complex pictures of binding, taking into account the receptor dynamics or other binding molecules. The results are promising and establish the methodology as a very powerful tool in the first stages of the drug discovery pipeline.