São Paulo Advanced School on Computational Materials Science for Energy and Enviro...
| 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 |
| Principal Investigator: | 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) | |