Premium
Pepto: An expert system for automatic peak assignment of two‐dimensional nuclear magnetic resonance spectra of proteins
Author(s) -
Catasti Paolo,
Carrara Enrico,
Nicolini Claudio
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110704
Subject(s) - spectral line , interpretation (philosophy) , nuclear magnetic resonance , two dimensional nuclear magnetic resonance spectroscopy , nmr spectra database , computer science , chemistry , physics , quantum mechanics , programming language
Two‐dimensional Nuclear Magnetic Resonance (2DFTNMR) is presently the most powerful tool to determine protein structures in solution. Peak assignment (an interpretation of the two‐dimensional spectra that leads to the individuation of pairs of Hydrogen atoms that are involved in an NOE peak) is a cornerstone of such use of 2DFTNMR. Manual peak assignment of a protein often requires months of work by a specialized equipe. An automation of this task could speed up the protein study process, or alternatively allow to study previously unmanageable proteins. This article describes PEPTO, an expert system for the interpretation of sets of 2DFTNMR spectra on proteins. The present version of the program deals with spectra obtained from NOESY and COSY experiments. Tests of PEPTO on simulated spectra of five proteins with known assignments are also described and dicussed.