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Molecular dynamics of enzymes for glycan saccharification

Grant number: 19/17371-8
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): September 01, 2019
Effective date (End): October 31, 2023
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Munir Salomao Skaf
Grantee:Sinkler Eduardo Tormet Gonzalez
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


In the project, we propose to apply modern techniques of Molecular Dynamics (MD) simulations to study enzymes of interest to cellulosic biomass conversion and also to complete the study of a new six member and not-published family of Glycosyl Hydrolases named GH-X that was studied during the student's master degree period. The primary focus of the proposed research lies on CBHs and EGs and other enzymes from fungi and bacteria. Our interest more specifically here is to explore protein-cellulose substrate binding at the atomistic level and to understand the mechanisms of catalytic hydrolysis of the polysaccharides by the enzymes. (AU)

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