Interactive molecular visualization and simulation: examples and challenges with UDock and VTX

UDock (available at https://udock.fr):. Originally developed to gamify protein-protein docking [1], UDock is now an interactive multibody molecular docking software designed to explore protein interactions for research purposes but also for teaching and popularization of science due to its high usability. In UDock, the users tackle the conformational space of protein interfaces using an intuitive real-time docking procedure with on-the-fly scoring. UDock2 integrates traditional computer graphics methods to facilitate the visualization and to provide better insight into protein surfaces, interfaces, and properties [2].



VTX: VTX (available at http://vtx.drugdesign.fr and on github) is a high-performance molecular visualization software. VTX is optimized to handle efficiently the big data from High Performance Computing Molecular Dynamics Simulation [3]. Its high-performance 3D engine includes cutting-edge computer graphics methods capable of handling molecular scenes of more than hundred million atoms on a standard laptop computer (figure 1). It also offers a video game based minimalistic task-oriented graphical user interface to maximize its usability and comfort of use [4].