New (possible) representations for chemistry

• Isolate important transitions in a trajectory
• Mark cavities, cavities dimension (eg. size compared to water molecule)
• Surface patches colored based on topography
• Surface flexibility from an ensemble of surfaces, then the value is mapped on one of them called the reference surface
• Water molecules colored differently depending on distance
• Morphing between representations.
• The negative gradient of the electric potential to show where a ligand will be attracted.
• Semantic LOD: more details on interesting spot.
• Change rendering along a trajectory
• Mean hydration around the molecule
• Color according to the position along the sequence or distance from a certain point.
• Color by B-factor (temperature factor). Or better show uncertainly as represented by this factor.
• Crystal surfaces
• Supramolecular structures
• Show clashes between atoms due to uncertainly (B-factor).
• Show interaction between two molecular surfaces.
• Other kind of data possible? Like multiscale volume data (pyramids).

CSCS – Mario Valle – Last modified:

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