title: Simulation of endo-PG digest patterns and implications for the determination of pectin fine structure.
abstract: Novel stepwise approaches to the calculation of enzyme digest patterns are described and used in the validation of a computer simulation. Results obtained using the simulation show that, while a previously proposed model of endo-PG action captures some of the salient features of this enzymes behaviour, it is not sufficient to successfully predict experimental digest patterns from pectic substrates. Subsequently, it has been shown that a modified model incorporating existing information regarding subsite architecture and speculative site tolerances for esterified residues, goes someway towards improving the situation.
authors.affiliation: Unilever Research Colworth, Sharnbrook, MK44 1LQ Bedford, UK.
authors.forename: M A
authors.initials: MA
authors.lastname: Williams
authors.forename: G M
authors.initials: GM
authors.lastname: Buffet
authors.forename: T J
authors.initials: TJ
authors.lastname: Foster
authors.forename: I T
authors.initials: IT
authors.lastname: Norton
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D010368:Pectins / Q000737:chemistry* / Q000378:metabolism; D010446:Peptide Fragments / Q000737:chemistry; D011096:Polygalacturonase / Q000378:metabolism*; D012984:Software
chemical_list: D010446:Peptide Fragments; D010368:Pectins; D011096:Polygalacturonase