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Molecular dynamics simulations of enzymes of biotechnological interest

Grant number: 22/04703-5
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): July 01, 2022
Effective date (End): June 30, 2023
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Munir Salomao Skaf
Grantee:Clauber Henrique Souza da Costa
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


We propose applying extensive classical MD and QM/MM simulation techniques to design mutations that may increase the thermal stability and catalytic efficiency of enzymes for industrial applications. The primary focus of the project will be on xylanases and other Glicoside Hydrolases (GHs) for sacharification of linear polysaccharides from lignocellulosic biomass, but other enzymes of industrial interest, including esterases, phytases, and possibly others, may also be considered as the project evolves. Analysis of the conformational landscape, ligand binding affinity, and catalytic itinerary will be performed on putative mutants and compared between them and with the wild type. Strategies for prospecting candidate mutations for in silico molecular evaluation will rely on the Rosetta scans for sequence alignment and disulfidize scans, in addition to our own automated search. (AU)

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