TexMol: 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 limited facility to manipulate large multi-component complexes. We approach this problem by extending 3D image-based rendering via programmable graphics units, resulting in an order of magnitude speedup over traditional triangle-based rendering. By incorporating a biochemically sensitive level-of-detail hierarchy into our molecular representation, we communicate appropriate volume occupancy and shape while dramatically reducing the visual clutter that normally inhibits higher-level spatial comprehension. Our hierarchical, image based rendering also allows dynamically computed physical properties data (e.g. electrostatics potential) to be mapped onto the molecular surface, tying molecular structure to molecular function. Finally, we present another approach to interactive molecular exploration using volumetric and structural rendering in tandem to discover molecular properties that neither rendering mode alone could reveal. These visualization techniques are realized in a high-performance, interactive molecular exploration tool we call TexMol, short for Texture Molecular viewer.