Interactive Molecular Graphics: seeing and touching molecules in motion

Speaker: Marc Baaden

Abstract: Computational biology greatly benefits from approaches such as molecular dynamics simulations to study complex molecular assemblies. Interactive visualization and analysis of such systems is challenging and calls for new tools to aid hypothesis generation and exploration of large datasets. I will illustrate these issues using examples from our work on biological systems (ion channels & anesthesia, membrane fusion, flu virus, ..). To tackle such visualization challenges, we recently developed the HyperBalls representation implemented through ray-casting on Graphics Processing Units. The method was ported to the Unity3D game engine, developing the UnityMol framework as basis for further visualization experiments. A particular focus lies on interactive exploration and manipulation using tools such as haptic devices or very recently the LeapMotion controler.