論文

査読有り
1995年12月

Detection and geometric modeling of molecular surfaces and cavities using digital mathematical morphological operations

Journal of Molecular Graphics
  • Masato Masuya
  • ,
  • Junta Doi

13
6
開始ページ
331
終了ページ
336
記述言語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/0263-7855(95)00071-2

We developed a digital method based on mathematical morphological operations to obtain three types of surfaces: van der Waals surface, solvent-accessible surface, and molecular surface, to extract the cavities on the surface and interior part of the molecule and to extract the ligand portions in contact with the cavities. The molecular surface, the cavities and the portions, and the heme region are visualized using solid modeling. The method enables us to obtain the volumes of the cavities and inhibitor portions and the areas of the surfaces. Solid modeling enables us to obtain cross-sections at arbitrary positions. This will have considerable utility in docking studies. © 1995.

リンク情報
DOI
https://doi.org/10.1016/0263-7855(95)00071-2
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/8820301
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0029550088&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=0029550088&origin=inward
ID情報
  • DOI : 10.1016/0263-7855(95)00071-2
  • ISSN : 0263-7855
  • PubMed ID : 8820301
  • SCOPUS ID : 0029550088

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