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Effects of sugar-derivatives concentration in the interactions between substrate and carbohydrate-active enzymes

Grant number: 25/03933-5
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Start date: May 01, 2025
End date: April 30, 2026
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Munir Salomao Skaf
Grantee:Ander Francisco Pereira
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID

Abstract

The enzymatic breakdown of lignocellulosic biomass is crucial in producing biofuels and biochemicals, offering a sustainable alternative to fossil fuels. Cel7A cellobiohydrolase is one of the most efficient cellulases involved in this process, catalyzing the hydrolysis of cellulose into cellobiose. However, cellobiose and other carbohydrates, including glucose, mannan, xylan, and xylooligosaccharides, act as inhibitors of Cel7A, reducing its catalytic efficiency and limiting biomass conversion. Despite hemicellulose removal strategies, residual hemicellulose remains adsorbed onto cellulose, contributing to a complex inhibitory environment. To gain molecular-level insights into this inhibition, we will perform molecular dynamics simulations of Cel7A in the presence of various inhibitor concentrations. Solvent effects will be characterized using the Minimal-Distance Distribution Functions and the Kirkwood-Buff solution theory. Understanding the molecular mechanisms underlying this inhibition is critical for optimizing enzyme performance and, ultimately, advancing biofuel and biochemical production.

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