Delaunay Tessellation of Proteins: Four Body Nearest-Neighbor Propensities of Amino Acid Residues

• DOI: 10.1089/cmb.1996.3.213
• Publication Date: 2009-04-01T14:45:00Z
• Authors: RAJ K. SINGH; ALEXANDER TROPSHA; IOSIF I. VAISMAN
• Keywords: Tessellation (computer graphics)

Delaunay tessellation is applied for the first time in analysis of protein structure. By representing amino acid residues chains by Cα atoms, described as a set points three-dimensional space. structure generates an aggregate space-filling irregular tetrahedra, or simplices. The vertices each simplex define objectively four nearest neighbor i.e., nearest-neighbor residues. A classification scheme introduced which simplices are divided into five classes based on relative positions vertex primary sequence. Statistical residue composition reveals nonrandom preferences certain quadruplets acids to be clustered together. This preference may used develop four-body potential that can evaluating sequence–structure compatibililty purpose inverted prediction.