Computational simulation and modeling of carbohydrate modifying enzymes, support proteins and lignocellulosic substrates

• Grant number: 16/04829-8
• Support type: Scholarships in Brazil - Post-Doctorate
• Effective date (Start): June 01, 2016
• Effective date (End): May 31, 2018
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal researcher: Munir Salomao Skaf
• Grantee: Fabrício Bracht
• 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

Abstract

In this project, we propose to investigate the dynamical behavior of several industrially important glycoside-hydrolases for second-generation bioethanol production through the use of molecular dynamics simulation. In this context, we aim to explore the following aspects: 1.Catalytic/processive dynamics towards solubilized and aggregated substrates;2.Enzyme-substrate affinity/interaction/binding;3.Local and global dynamics of enzyme adhesion and diffusion through long substrate chains and surfaces;4.Identification of non-productive enzyme-substrate bonded states;5.Enzyme stability under industrial conditions;6.Enzyme inhibition by reaction and industrial products;7.Mutation effects on all aspects cited above. (AU)