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Molecular Dynamics of Carbohydrate Modifying Enzymes for Lignocellulosic Biomass Deconstruction and Valorization

Grant number: 15/25031-1
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): March 01, 2016
Effective date (End): November 30, 2020
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Munir Salomao Skaf
Grantee:Caroline Simões Pereira
Home 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
Associated scholarship(s):17/01151-3 - Transition path sampling QM/MM simulations of lytic transglycosylases, BE.EP.DR


We propose to study enzymes for depolymerization of lignocellulosic biomass by means of modern molecular modeling techniques, including classical molecular dynamics and hybrid methods QM / MM , and others. We intend to also study the behavior of nanostructures of native and functionalized cellulose, seeking valorization of biomass by-products.

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Scientific publications (4)
(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.
PEREIRA, CAROLINE S.; SILVEIRA, RODRIGO L.; DUPREE, PAUL; SKAF, MUNIR S. Effects of Xylan Side-Chain Substitutions on Xylan-Cellulose Interactions and Implications for Thermal Pretreatment of Cellulosic Biomass. Biomacromolecules, v. 18, n. 4, p. 1311-1321, APR 2017. Web of Science Citations: 25.
GALE, ELLA; WIRAWAN, REMIGIUS H.; SILVEIRA, RODRIGO L.; PEREIRA, CAROLINE S.; JOHNS, MARCUS A.; SKAF, MUNIR S.; SCOTT, JANET L. Directed Discovery of Greener Cosolvents: New Cosolvents for Use in Ionic Liquid Based Organic Electrolyte Solutions for Cellulose Dissolution. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 4, n. 11, p. 6200-6207, NOV 2016. Web of Science Citations: 13.
BUSSE-WICHER, MARTA; LI, AN; SILVEIRA, RODRIGO L.; PEREIRA, CAROLINE S.; TRYFONA, THEODORA; GOMES, THIAGO C. F.; SKAF, MUNIR S.; DUPREE, PAUL. Evolution of Xylan Substitution Patterns in Gymnosperms and Angiosperms: Implications for Xylan Interaction with Cellulose. Plant Physiology, v. 171, n. 4, p. 2418-2431, AUG 2016. Web of Science Citations: 31.

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