Simulation of endo-PG digest patterns and implications for the determination of pectin fine structure

Novel stepwise approaches to the calculation of enzyme digest patterns are described and used in the validation of a computer simulation. Results obta ined using the simulation show that.. while a previously proposed model of endo-PG action captures some of the salient features of this enzymes behavi our, it is not sufficient to successfully predict experimental digest patte rns from pectic substrates. Subsequently, it has been shown that a modified model incorporating existing information regarding subsite architecture an d speculative site tolerances for esterified residues, goes someway towards improving the situation. (C) 2001 Elsevier Science Ltd. All rights reserve d.