CONICET | Buscador de Institutos y Recursos Humanos

Biological processes and reactions where the spatial distribution, diffusion, morphological evolution, and accessibility of components play an essential role, are difficult to explore with ordinary differential equations (ODE). These phenomena are better treated in physical terms using numerical methods called "agent-based models", "cellular automata" or ?reaction diffusion simulations?. These models are based on diffusible particles within a three-dimensional space, which interact with each other through simple and programmable probabilistic rules according to their proximity and stochastic collisions. The temporal evolution of these systems give rise to complex emergent properties, difficult to anticipate otherwise. The use of these models are particularly useful in the study of multienzymatic systems. In this work, we present the development of a reaction diffusion model for the simulation of the multienzymatic degradation of cellulose. For this purpose, we use the program Readdy to model particles with endoglucanase, exoglucanase, cellulose binding and beta glucosidase activities. Preliminary results for the degradation of a model of crystalline cellulose by a mixture of enzymes show an increase in the degradation for enzymes coupled to multienzymatic particles (artificial cellulosomes) compared to the same enzymes free in solution. The increase observed is similar to the one measured in vitro by our group and others. This model will help us to interpret experimental results for the degradation of cellulose by artificial cellulosomes, and predict the kinetic and structural parameters that are critical for the synergism produced by the colocalization of enzymes. This knowledge will help us to design improvements in multienzymatic complexes for an optimal degradation of cellulose.