Molecular dynamics of enzymes for glycan saccharification

• Grant number: 19/17371-8
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: September 01, 2019
• End date: 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

Abstract

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)