A novel measure to analyze protein structures: Aspect ratio in protein alpha shapes
Yükleniyor...
Dosyalar
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
John Wiley and Sons Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Proteins' three-dimensional (3D) structures are analyzed traditionally using geometric descriptors such as torsional angles and inter-atomic distances. In this study a measure that is borrowed from computational geometry, aspect ratio of each tetrahedron in alpha shapes of proteins, is utilized. This geometric descriptor differentiates alpha and beta structural classes of proteins when combined with principal components analysis. The method converts the structures of individual proteins, 3D coordinates of the atoms, to points on a plane. It has a high degree of accuracy in differentiating R and T structures of hemoglobin. Therefore, it is anticipated that the geometric measure can be used successfully in a method that is extended to solve classification problems in machine learning. © 2021 Wiley Periodicals LLC.
Açıklama
Anahtar Kelimeler
alpha shape, aspect ratio of tetrahedron, Delaunay triangulation, geometric descriptors, sphericity, protein, chemistry, molecular model, protein conformation, Models, Molecular, Protein Conformation, Proteins
Kaynak
Proteins: Structure, Function and Bioinformatics
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
89
Sayı
10
