Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular...
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Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331- 388 (December 1995) : 331-336. Masato Masuya and Junta Doi
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Transcript of Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular...
Geometric molecular surface modeling using
mathematical morphology operators.
Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December 1995) : 331-336. Masato Masuya and Junta Doi
Ri - atom radius
van der Waals surface Sv and its interior Iv:
Rw - probe radius
Solvent Accessible surface and its interior:
Molecular surface and its interior:
Cavity and Convex Portion Detection
Cf = SIm ● R
Remove small cavities smaller than a water molecule (Rw):
Cf filled molecule
( )f cmC C SI
Cavities:
Pr = SIm ○ R
( )r cmP SI P
Remove small convex parts (Rw):