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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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Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.

Dec 21, 2015

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Page 1: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.

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

Page 2: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.
Page 3: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.
Page 4: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.
Page 5: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.
Page 6: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.

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:

Page 7: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.

Cavity and Convex Portion Detection

Page 8: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.

Cf = SIm ● R

Remove small cavities smaller than a water molecule (Rw):

Cf filled molecule

( )f cmC C SI

Cavities:

Page 9: Geometric molecular surface modeling using mathematical morphology operators. Journal of Molecular Graphics Volume 13, Issue 6, Pages 331-388 (December.

Pr = SIm ○ R

( )r cmP SI P

Remove small convex parts (Rw):