Obtaining ethanol and sub-products through sugar-cane fermentation is a known and widely employed technique in this country. The demand for bioethanol is stable and increasing. However, in this process, a considerable amount of biomass with a high energetic potential is wasted due the absence of efficient technology. In this work, we will carry out a theoretical-computational study to be performed in collaboration with CTBE experimental groups. The analysis will focus on the regulation/modulation mechanisms of enzymaticactivity by conformational variation of protein domains (CDs and CBMs). Two topics will be analyzed: (1) Conformational fluctuations of the cellulase Bacillus Subtilus CEL5A due to the interaction with the substrate. This system will be investigated using standard Molecular Dynamics techniques with explicit solvent for the holo and apo cases, which will be complemented by structure based models (SBM) and normal mode analysis (NMA). (2) Structural characterization and evaluation of the flexibility of the xylanase-lichenase domains and laminarase TpLam domains (including its variations), which will be performed using molecular dynamics on structure based models combined with Small Angle X-ray Scattering (SAXS)data. The understanding of these enzyme mechanisms may, in principle, be extended to other similar enzymes, helping directly in the development of enzymes with biotechnological potential.
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