Automation of protein 2D proton NMR assignment by means of fuzzy mathematics and graph theory.
The novel methodology for protein 2D NMR assignment presented in this paper is based upon protein spin coupling graph theory analysis, fuzzy graph pattern recognition, and tree searching. The method required to formalize the whole assignment procedure into a logical system which can be properly processed by computer software is also discussed. Solutions for peak overlaps, spin coupling network overlaps, and details related to the automated assignment of BPTI are reported as well.
Xu
J
J
Department of Chemistry, McGill Univeristy, Montreal, PQ, Canada.
Straus
S K
SK
Sanctuary
B C
BC
Trimble
L
L
D000465:Algorithms; D000595:Amino Acid Sequence; D007611:Aprotinin / Q000737:chemistry; D017143:Fuzzy Logic; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008555:Melitten / Q000737:chemistry; D008969:Molecular Sequence Data; D015394:Molecular Structure; D011506:Proteins / Q000737:chemistry*; D012984:Software; D012985:Software Design
D011506:Proteins; D008555:Melitten; D007611:Aprotinin