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We call the components that contain at least one tetrahedron on the molecular surface cavity diagrams.
Another example of FFT-based work is done in Ref. [56], which shows the ability to discriminate different types of defects, namely surface crack, sub-surface crack, surface cavity and sub-surface cavity.
A Cs+ displaces a water molecule from a surface cavity near which it has hovered for tens of picoseconds.
Another highlighted water molecule to the left can be seen visiting a surface cavity site for a short time.
Here, an efficient rational design of a surface cavity for improving protein thermostability without reducing enzyme activity is suggested.
The Thr114Phe and Gly117Phe mutations border a surface cavity identified as a target for rational drug design.
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This last mechanism has produced the well-known karst formations in Balkan Peninsula of Europe, which include subterranean and surface cavities and basins in limestone.
As a result, our simulations do not lead to cation fixation within surface cavities.
Structure-based virtual screening focused on potential allosteric surface cavities revealed these compounds [1].
Residues with flexible motions in surface cavities were selected and redesigned for xylanase thermostabilization using a computational method to stabilize the local interactions of the surface cavities.
PEEK was then hot pressed against the metallic substrate to completely filling the surface cavities.
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