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Univ. Paris-Saclay
Interactive Molecular Graphics: seeing and touching molecules in motion
Marc Baaden
Institut de Biologie Physico-Chimique
Mardi 01/04/2014, 10:00-12:00
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Computational biology greatly benefits from approaches such as molecular dynamics simulations to study complex molecular assemblies. In this context, interactive visualization, manipulation and analysis aids hypothesis generation and exploration of large datasets. Integration of experimental data (SAXS, CryoEM, ..) in this modeling process is challenging. I will illustrate these issues through a) work on a complete dystrophin filament model [1] using our BioSpring simulation engine and b) interactive simulations and analysis of membrane proteins [2]. To tackle the corresponding visualization challenges, my group recently developed the UnityMol framework [3], based on the Unity3D game engine. A particular focus lies on interactive exploration and manipulation using tools such as haptic devices or very recently the LeapMotion controller. Possible display platforms are mobile devices, desktop workstations, display walls and virtual reality setups (CAVE, workbench,..). [1] Molza et al.,FD169: Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly, Faraday Discussion #169, 2014 [2] Dreher et al., ExaViz: a Flexible Framework to Analyse, Steer and Interact with Molecular Dynamics Simulations, Faraday Discussion #169, 2014 [3] Lv et al., Game on, Science - how video game technology may help biologists tackle visualization challenges, PLoS ONE 8(3):e57990, 2013 (http://unitymol.sourceforge.net)

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