ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A computer program has been constructed to perform a qualitative analysis of nuclear magnetic resonance data on polypeptide sequences to identify α-helical and β-strand secondary structure segments. The criteria embodied within the program are some of those which have proven useful in studies where secondary structure was described by visual interpretation of NOESY and COSY spectra. Other rules used in these studies, however, remain implicit in the description of the analysis or are ill-specified, so that they are not used uniformly across studies. The structure of the program presented allows the rules and assumptions of this qualitative method to be modeled explicitly and used consistently, allowing a flexible and understandable framework for investigating both proteins of interest and the method involved in the analysis. The system has been tested on data sets from twelve proteins and was in agreement with 97% of the ø-helical regions of the proteins when compared to the reports in the literature, as well as with 95% of the residues included, and in agreement with 96% of the β-strand regions of the proteins, as well as with 90% of the residues included in them. Over the entire primary sequence, the system was in agreement with the placement of 83% of the residues in the major secondary structures.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540090612
