Interactive visual exploration of large flexible multi-component molecular complexes

While molecular visualization software has advanced over the years, today, most tools still operate on individual molecular structures with little facility to manipulate large multi-component complexes, or depict molecular flexibility. We extend and accelerate 3D image-based rendering via programmable graphics units to provide an order of magnitude speedup over traditional triangle-based rendering. Additionally, by employing a biochemically-sensitive levelof-detail hierarchy, we communicate appropriate molecular volume occupancy and shape while dramatically reducing the visual clutter that normally inhibits higher-level spatial comprehension. The hierarchical, image based rendering also allows dynamicallycomputed molecular properties data (e.g. electrostatics potential) to be mapped onto the molecular surface, tying molecular structure to molecular function. The collection of these techniques have been encapsulated in an interactive molecular exploration tool we call TexMol (short for Texture Molecular viewer), which supports simultaneous volumetric and structural rendering and synchronized multi-viewing. CR Categories: I.3.4 [Computer Graphics]: Graphics Utilities— Application packages; I.3.5 [Computer Graphics]: Computational Geometry and Object Modeling—Hierarchy and geometric transformations