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Figure 1 | BMC Bioinformatics

Figure 1

From: Visual cavity analysis in molecular simulations

Figure 1

An application screenshot. Bottom-left: A 3D view shows a visualization of Proteinase 3 at time step 0. Top-left: An amino acids list view, where for each selected graph/cavity (a row), the cavity's amino acids are displayed. The color bar diagram represents a chemical property of the cavity with respect to hydrophobicity (gray), polarity (green), positive (blue) and negative (red) charges. Top-right: A temporal scatterplot, depicting an average graph size, can be used to select arbitrary graphs (selected graphs -- orange, non-selected -- gray), realized by mouse interaction or direct amino acids specification (X), which are then linked with the contextual 3D view. Bottom-right: A plot depicts chemical properties of cavities over the entire temporal domain.

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