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IN SILICO

Show real molecular coordinates without inventing motion

Separate experimental structures, visual transformations, and simulated trajectories in an interactive scene.

A moving camera is not a moving molecule

RCSB PDB entry 1CRN contains an experimental Crambin structure with 46 residues. Its coordinates can support a molecular visualization. Rotating a camera around that structure changes the view, not the experiment. A visualization should distinguish this presentation behavior from a molecular dynamics trajectory generated through a simulation. [1]

Keep transformations documented

Retain the original coordinate file and its identifier. Centering a structure and applying a uniform display scale can make it easier to render while preserving its relative geometry. Record these transformations and keep the source coordinates available. If bonds are inferred for display, identify that choice rather than presenting them as a simulation topology.

Choose representations that fit the question. Individual atoms reveal local detail, while a path through alpha carbon positions helps show the backbone shape. Separate an isolated ligand view from a complex view so the reader understands whether components retain their measured relationship. Avoid adding random motion to coordinates and labeling it as dynamics.

Design interaction around inspection

Provide rotation, a reset view, and clear representation controls. A source link gives the reader a route to the original entry. For a real trajectory, retain the simulation context and explain which frames are shown. A visually engaging scene can still be precise about what it contains. That precision helps a visitor learn from the image and prevents a decorative animation from becoming an unsupported scientific statement.

Sources

  1. RCSB PDB: Crambin 1CRN