title: Mechanistic modeling of enzymatic hydrolysis of cellulose integrating substrate morphology and cocktail composition.
abstract: A mechanistic model of enzymatic hydrolysis taking into account the morphology of the cellulosic particles and its evolution with time was developed. The individual behavior of the main enzymes involved in the reaction (cellobiohydrolases, endoglucanases, and β-glucosidases), as well as synergy effects, were also included. A large panel of experimental tests was done to fit and validate the model. This database included different enzymes mixtures and operating conditions and allowed to determine and compare with accuracy the adsorption and kinetic parameters of the different enzymes. Model predictions on short hydrolysis times were very satisfactory. On longer times, a deactivation constant was added to represent the hydrolysis slowdown. The model also allowed to predict the impact of enzymes ratios and initial substrate parameters (chain length distribution, polymerization degree) on hydrolysis, and to follow the evolution of these parameters with time. This model revealed general trends on the impact of cellulose morphology on hydrolysis. It is a useful tool to better understand the mechanisms involved in enzymatic hydrolysis of cellulose and to determine optimal cellulolytic cocktails for process design.
authors.affiliation: IFP Energies Nouvelles, Rond-point de l'échangeur de Solaize - BP 3, 69360 Solaize, France.
authors.forename: Maïté
authors.initials: M
authors.lastname: Huron
authors.affiliation: IFP Energies Nouvelles, Rond-point de l'échangeur de Solaize - BP 3, 69360 Solaize, France. damien.hudebine@ifpen.fr.
authors.forename: Damien
authors.initials: D
authors.lastname: Hudebine
authors.affiliation: IFP Energies Nouvelles, 1 & 4 Avenue de Bois-Préau, Rueil-Malmaison Cedex, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Lopes Ferreira
authors.affiliation: Grenoble INP-Pagora, 461 rue de la Papeterie BP65, Saint Martin d'Hères Cedex, France.
authors.forename: Dominique
authors.initials: D
authors.lastname: Lachenal
mesh_terms: D001234:Aspergillus niger / Q000201:enzymology* / Q000378:metabolism; D044602:Cellulases / Q000378:metabolism*; D002482:Cellulose / Q000378:metabolism*; D043366:Cellulose 1,4-beta-Cellobiosidase / Q000378:metabolism*; D003198:Computer Simulation; D006868:Hydrolysis; D007700:Kinetics; D008954:Models, Biological; D013379:Substrate Specificity; D014242:Trichoderma / Q000201:enzymology* / Q000378:metabolism
chemical_list: D002482:Cellulose; D044602:Cellulases; D043366:Cellulose 1,4-beta-Cellobiosidase
keywords: cellulose; enzymatic hydrolysis; enzymes; modeling; substrate morphology