Computer simulation of proteolysis. Peptic hydrolysis of partially demasked ss-Lactoglobulin
1998
Vorob'ev, M.M. | Goncharova, I.A.
Computer assistance was used for simulation of proteolysis of partially demasked ss-Lactoglobulin by pepsin. Total proteolysis kinetics and kinetics for intermediate peptides were computed by PROTEOLYSIS program for different ratesof demasking. The increase of demasking rate by a factor of 100 gives twofold increase in the total hydrolysis rate. The identification of clevage sites on the basis of limited number of peptides was found to depend of hydrolysis. When the number of identified peptides was only 10, the computer simulation has allowed to predict a half of experimentally determined clevage sites. The influence of the dimension of enzyme active site and the secondary structure of substrate on the efficiency of prediction of clevage sites was analysed.
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