Computational investigation of Glycoside Hydrolases (GHs) structural dynamics and stability in the presence of industrially relevant co-solvents

• Grant number: 22/04810-6
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: July 01, 2022
• End date: May 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Leandro Martinez
• Grantee: Felipe Cardoso Ramos
• 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

The subject of this postdoctoral research is the structural dynamics and stability of Glycoside Hydrolases (GHs) in aqueous solutions having polyol sugar molecules and ethanol as co-sonvents, which are present in high concentration in industrial processes involving such enzymes. The main purpose of the project is to produce new knowledge about the behavior of such catalysts in non-conventional media found in industrial bioethanol plants. The research will be conducted using classical Molecular Dynamics (MD) simulations and will involve the structural prediction of GHs, its solvation in various co-solvents, as well as a careful examination of solute-solvent interactions and thermodynamics. First, we will emphasize the process of glucose and ethanol tolerance of ²-glucosidases and endoglucanases enzymes due to their crucial importance for vegetal biomass saccharification. The project is of considerable scientific and technological relevance and has the potential to benefit the second-generation (2G) ethanol industry, a sector of great economic importance for Brazil due to its implications for energy security and sustainable development. (AU)

Scientific publications

(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)

RAMOS, FELIPE CARDOSO; MARTINEZ, LEANDRO. Molecular dynamics and solvation structures of the /3-glucosidase from Humicola insolens (BGHI) in aqueous solutions containing glucose. International Journal of Biological Macromolecules, v. 286, p. 13-pg., 2024-12-12. (19/17874-0, 13/08293-7, 22/04810-6)