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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 - Physical-Chemistry
Principal researcher: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
Research place: National Renewable Energy Laboratory (NREL), United States  
Associated to the scholarship:14/10448-1 - Molecular aspects of plant cell wall architecture, BP.PD

Abstract

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)

News published in Agência FAPESP Newsletter about the scholarship:
Pesquisa melhora enzima que degrada plástico 
Research enhances enzyme that degrades plastic 
Mejoran una enzima que degrada el plástico 
Matéria(s) publicada(s) na Revista Pesquisa FAPESP sobre a bolsa::
Reutilizar, reemplazar, degradar 
Reuse, replace, degrade 
Articles published in other media outlets (7 total):
More itemsLess items
APWR - Associação Park Way Residencial: Estamos respirando e ingerindo microplástico. Onde isso vai parar? (29/Jul/2019)
Espaço Ecológico no Ar: As melhores opções para acabar com o plástico no planeta, segundo especialistas (25/Jul/2019)
Acaps - Associação Capixaba de Supermercados: As melhores opções para acabar com o plástico no planeta, segundo especialistas (24/Jul/2019)
Espaço Ecológico no Ar: Estamos respirando e ingerindo microplástico. Onde isso vai parar? (23/Jul/2019)
greenMe!: As melhores opções para acabar com o plástico no planeta, segundo especialistas (23/Jul/2019)
greenMe!: Estamos respirando e ingerindo microplástico. Onde isso vai parar? (22/Jul/2019)
Sou Resíduo Zero: Reutilizar, substituir, degradar (15/Jul/2019)

Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
SILVEIRA, RODRIGO L.; KNOTT, BRANDON C.; PEREIRA, CAROLINE S.; CROWLEY, MICHAEL F.; SKAF, MUNIR S.; BECKHAM, GREGG T. Transition Path Sampling Study of the Feruloyl Esterase Mechanism. Journal of Physical Chemistry B, v. 125, n. 8, p. 2018-2030, MAR 4 2021. Web of Science Citations: 0.
MALLINSON, SAM J. B.; MACHOVINA, MELODIE M.; SILVEIRA, RODRIGO L.; GARCIA-BORRAS, MARC; GALLUP, NATHAN; JOHNSON, CHRISTOPHER W.; ALLEN, MARK D.; SKAF, MUNIR S.; CROWLEY, MICHAEL F.; NEIDLE, ELLEN L.; HOUK, KENDALL N.; BECKHAM, GREGG T.; DUBOIS, JENNIFER L.; MCGEEHAN, JOHN E. A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. NATURE COMMUNICATIONS, v. 9, JUN 27 2018. Web of Science Citations: 23.
AUSTIN, HARRY P.; ALLEN, MARK D.; DONOHOE, BRYON S.; RORRER, NICHOLAS A.; KEARNS, FIONA L.; SILVEIRA, RODRIGO L.; POLLARD, BENJAMIN C.; DOMINICK, GRAHAM; DUMAN, RAMONA; EL OMARI, KAMEL; MYKHAYLYK, VITALIY; WAGNER, ARMIN; MICHENER, WILLIAM E.; AMORE, ANTONELLA; SKAF, MUNIR S.; CROWLEY, MICHAEL F.; THORNE, ALAN W.; JOHNSON, CHRISTOPHER W.; WOODCOCK, H. LEE; MCGEEHAN, JOHN E.; BECKHAM, GREGG T. Characterization and engineering of a plastic-degrading aromatic polyesterase. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v. 115, n. 19, p. E4350-E4357, MAY 8 2018. Web of Science Citations: 67.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.