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| Author(s): |
Caroline Simões Pereira
Total Authors: 1
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| Document type: | Doctoral Thesis |
| Press: | Campinas, SP. |
| Institution: | Universidade Estadual de Campinas (UNICAMP). Instituto de Química |
| Defense date: | 2021-01-29 |
| Examining board members: |
Munir Salomão Skaf;
Ernesto Raúl Caffarena;
Pedro Geraldo Pascutti;
Leandro Martínez;
Cláudio Francisco Tormena
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| Advisor: | Munir Salomão Skaf |
| Abstract | |
Plants and seaweed are renewable sources of raw materials for the production of biofuels and high value-added chemicals. The increase of efficient high-end utilization of lignocellulosic biomass depends on the development of enzymatic cocktails. In this regard, it is highly desirable to obtain better understanding of the various enzymatic mechanisms that are involved in this depolymerization process. In addition, plant cell walls have a complex architecture, still not fully known, of interaction between cellulose, hemicellulose and lignin that gives high recalcitrance to pre-treatment and enzymes action. In this work, I performed molecular dynamics simulations to study enzymes that catalyze the cleavage of polysaccharides and investigated molecular aspects of plant cell wall architecture. The studied systems are: (1) The interaction of glucomannan-hemicellulose with different cellulose microfibril faces using classical molecular dynamics simulation; (2) The cellulose hydrolysis reaction mechanisms by endoglucanase belonging to the GH45 family subfamily C of Phanerochaete chrysosporium and degradation of peptidoglycan by lytic transglycosylase MltA from Escherichia coli using hybrid quantum mechanics/molecular mechanics (QM/MM) methods to obtain the free energy surface of the reactions of the proposed mechanism; (3) Enzyme interactions with substrate, conformational changes and product dissociation of the ß-Agarase from marine bacterium Saccharophagus degradans family 50 using classical molecular dynamics simulations with increased sampling techniques (AU) | |
| FAPESP's process: | 15/25031-1 - Molecular Dynamics of Carbohydrate Modifying Enzymes for Lignocellulosic Biomass Deconstruction and Valorization |
| Grantee: | Caroline Simões Pereira |
| Support Opportunities: | Scholarships in Brazil - Doctorate |