Segmentation of protein surfaces using fuzzy logic.
An algorithm has been developed that can be used to divide triangulated molecular surfaces into distinct domains on the basis of physical and topographical molecular properties. Domains are defined by a certain degree of homogeneity concerning one of these properties. The method is based on fuzzy logic strategies, thus taking into consideration the smooth changes of the properties considered along complex macromolecular surfaces. Scalar qualities assigned to every node point on a triangulated surface are translated into linguistic variables, which can then be processed using a special fuzzy dissimilarity operator. Possible applications are demonstrated using surface segmentation for properties like electrostatic potential, lipophilicity and shape for the analysis of serine proteinase substrate/inhibitor specificity.
Heiden
W
W
Institut für Physikalische Chemie I, Technische Hochschule Darmstadt, Germany.
Brickmann
J
J
D000465:Algorithms; D003196:Computer Graphics; D003198:Computer Simulation; D017143:Fuzzy Logic; D008958:Models, Molecular; D011487:Protein Conformation; D013379:Substrate Specificity; D014357:Trypsin / Q000737:chemistry; D014361:Trypsin Inhibitors / Q000737:chemistry; D014362:Trypsinogen / Q000737:chemistry
D014361:Trypsin Inhibitors; D014362:Trypsinogen; D014357:Trypsin