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Stephen Todd, Frederic Fol Leymarie, William Latham, Peter Todd, Pedro Quijada Leyton, Andy Thomason (Goldsmiths, University of London)
Goldsmiths has been working with Imperial College for some years on the visualization of the folding and docking of molecules. Our first FoldSynth project shows the interaction between the two docking parts, using a realtime medial surface view based on matching the isosurface potentials of the two parts. Our more recent BioBlox project uses human visual surface matching to help predict binding sites. However, it is difficult visually to match the 'key' with the hidden parts of the 'lock'. BioBlox shows the lock as a negative (inside) surface. The user scans the surface of two molecular parts to see the associated local regions as negative lock/positive key pairs; this makes the visual matching much easier. Though the negative surface makes basic shape comparison clearer, with most surface renderings the inside lock surface and outside key surface are still visually different, and local atom details mask the overall shapes. We are experimenting with combinations of parameters from hybrid accessible, excluded and isosurfaces rendering that retain the essential shapes but bring the look of the lock and key surfaces even closer, and thus make the matching even easier.