Abstract: Nowadays, computer simulations are an integral part of research for the design of new drugs.
They are performed prior to the long and costly clinical trials in order to quickly and cost-effectively qualify potential drug candidates according to their inhibitory effect on the pathogen.
In recent years, 3D visualization has become an essential component to assist theoretical biochemists in the analysis of interactions between molecules and thus facilitate the understanding of their mechanisms of action.In this talk, I will present the work done in our lab, bridging computer graphics and molecular visualization.
In particular, we will focus on one of our latest results concerning the efficient construction on the GPU of the solvent excluded surface of large molecules.
Bio : Maxime MARIA in an associate professor (Maître de conférences) since 2019 at the Université de Limoges in France, researcher at the XLIM lab (computer graphics team) and associated to the GBCM lab in Paris.
He completed is PhD in 2016, at the University of Poitiers, where he worked on a new type of acceleration structure for ray-tracing. Then, he spent two years as a post-doc at the IGM lab in Paris, working in collaboration with Ubisoft Motion Pictures on geometric data structures for global illumination.
From now, he is working on the design of new methods to efficiently visualize molecules and to manage increasingly complex simulations while improving image quality.
In addition, he is also working on improving camera controls to facilitate the use of visualization software and thus help drug designers in their daily work.
His work is used in the VTX molecular visualization software, which he is developing in collaboration with several French laboratories and the company Qubit Pharmaceuticals.