Abstract:

To find a protein 3D structure considering a set of close Euclidean distances between its atoms is an NP-difficult problem known in the literature as the Molecular Distance Geometry Problem (MDGP). Assuming that the set of distances is given by a Nuclear Magnetic Resonance (NMR) experiment, it is possible to model the MDGP with a simple, weighted, and undirected graph. In this seminar, we will show how we solved the MDGP using a combinatorial approach based on an exploration order of graph vertices associated with the NMR information.