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

Grant number: 15/25031-1
Support Opportunities: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 Investigator:Munir Salomao Skaf
Grantee:Caroline Simões 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
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 (6)
(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)
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, . (13/08293-7, 14/10448-1, 15/25031-1)
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, . (13/08293-7, 14/10448-1, 15/25031-1)
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, . (13/08293-7, 14/10448-1, 15/25031-1)
CRESSWELL, ROSALIE; DUPREE, RAY; BROWN, STEVEN P.; PEREIRA, CAROLINE S.; SKAF, MUNIR S.; SORIEUL, MATHIAS; DUPREE, PAUL; HILL, STEFAN. Importance of Water in Maintaining Softwood Secondary Cell Wall Nanostructure. Biomacromolecules, v. 22, n. 11, p. 4669-4680, . (13/08293-7, 15/25031-1)
TRENTIN, LUCAS N.; PEREIRA, CAROLINE S.; SILVEIRA, RODRIGO L.; HILL, STEFAN; SORIEUL, MATHIAS; SKAF, MUNIR S.. Nanoscale Wetting of Crystalline Cellulose. Biomacromolecules, v. 22, n. 10, p. 4251-4261, . (19/17373-0, 13/08293-7, 14/10448-1, 15/25031-1)
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, . (15/25031-1, 17/01151-3, 16/22956-7, 13/08293-7, 14/10448-1)

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