Molecular modeling of enzymes active on lignocellulosic substrates

• Grant number: 22/07372-0
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: September 01, 2022
• End date: August 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Munir Salomao Skaf
• Grantee: Shabir Ahmad
• 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

Lignocellulosic biomass is an extremely important renewable source of biomaterials and energy. The polysaccharides present in plants, comprised chiefly of cellulose fibers, is the largest source of carbohydrates on Earth, whereas lignin, another important component of plant cell walls, is the second largest source of aromatic compounds, being surpassed only by petroleum. The deconstruction of these biopolymers into its building blocks requires a variety of enzymes from different families. The main goal of this project is to investigate the structure, dynamics and functional features of enzymes active on substrates derived from lignocellulosic biopolymers. We will use advanced classical and hybrid quantum/classical QM/MM MD methods in our studies. The initial focus of the research will be on the SCMGH6 and on our selection of candidates for GH1 enzymes. We hope to gain insights into their biological function in close connection with experimental analysis. (AU)