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We call the components that contain at least one tetrahedron on the molecular surface cavity diagrams.
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SURFACE (S) is the area on the molecular surface of the protein, CAVITY (C) is the area inside SURFACE that is not INNER, namely, it means a cavity.
This article introduces a geometric method to detecting cavities on the molecular surface based on the theory of critical points.
This is because some small cavities enveloped by the molecular surface may be filled when constructing the solvent-accessible solid.
To access the importance of hydrophilic and hydrophobic interactions between PA and CD4, in a close-up of the PA-CD4 binding cavity we mapped CD4 electrostatic potential onto the molecular surface, with blue and red colors representing positively and negatively charged surfaces, respectively (Figure 1C).
Cavities are those formed by the inner molecular surface.
These small cavities can't be formed after Euclidean Distance Transform and molecular surface generation.
In the left panel of Figure 7, the outer molecular surface is set to be transparent so that we can see the inner cavities clearly.
Since molecular surface is propagated from solvent-accessible surface by our method, it can be seen that the number of cavities in the molecular surface obtained is equal to that in the solvent-accessible surface.
The molecular surface package.
The protein is shown as a molecular surface (cyan).
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