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Hybrid QM/MM simulations of feruloyl esterases: cleavage mechanism of lignin-carbohydrate complexes in plant cell walls

Grant number: 16/22956-7
Support type:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): February 01, 2017
Effective date (End): January 31, 2018
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Munir Salomao Skaf
Grantee:Rodrigo Leandro Silveira
Supervisor abroad: Gregg Beckham
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Local de pesquisa : National Renewable Energy Laboratory (NREL), United States  
Associated to the scholarship:14/10448-1 - Molecular aspects of plant cell wall architecture, BP.PD


Lignocellulosic biomass constitutes an enormous source of biopolymers that can be used for producing biofuels and valuable chemicals. Due to the plant cell walls' natural resistance against degradation (recalcitrance), enzymatic cocktails currently employed to depolymerize its components are not effective on broad-scale applications. Lignin-carbohydrate complexes (LCC) - covalent links between hemicellulose and lignin - are major contributors to lignocellulosic biomass recalcitrance. The presence of LCCs in biomass severely decreases its digestibility. Feruloyl esterases (FAE), secreted by cellulolytic fungi, cleave LCC ester bonds and release lignin from the hemicellulose. FAEs act as accessory enzymes, which, by disrupting LCCs, help glycoside hydrolases and oxidative enzymes to get in contact with their target substrates, leading to enhanced biomass degradation. Here, we propose to apply modern hybrid QM/MM (quantum mechanics/molecular mechanics) computer simulation techniques to elucidate the enzymatic mechanism of FAEs on LCCs. The proposed studies will help constructing a rational basis for enzyme engineering aimed at enhancing biomass conversion rates. The project will be conducted at the National Renewable Energy Laboratory/USA (NREL), whose outstanding team of researchers has long been making efforts to fully understand mechanisms of cell wall active enzymes by means of state-of-the-art computational chemistry techniques. Currently, there is already ongoing collaboration between our group at Unicamp and NREL, and we aim to further strengthen joint efforts towards elucidating molecular aspects of biomass conversion in the ambit of the Center for Computational Engineering & Sciences (CEPID, 2013/08293-7). (AU)

Articles published in Agência FAPESP about the scholarship:
Research enhances enzyme that degrades plastic 
Articles published in other Midia: (1 total)
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