Computational studies of carbohydrate-active enzymes and cellulose interactions with matrix compounds in plant cell walls

• Grant number: 19/17373-0
• 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: Lucas Nascimento Trentin
• 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 main goal of this project is to investigate cellulose interactions with chemical compounds found in the cell-wall matrix and also investigate fundamental properties of carbohydrate-active enzymes using MD methods. There are many distinct approaches to investigate chemical interactions in MD simulations, with conformational analysis, hydrogen-bond statistics and free energy calculations being the most common methods. Different proposed models will be used in simulations to account for the current uncertainty in cell-wall structure and enzymes and to gain insights into their biological function in close connection with experimental analysis. For cellulose-hemicellulose interaction we collaborate closely with Prof. Paul Dupree, Cambridge University. For the enzyme studies, we count on our colleagues at CCES and collaborators at IFSC/USP and LNBR/CNPEM. (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)

TRENTIN, LUCAS N.; PEREIRA, CAROLINE S.; SILVEIRA, RODRIGO L.; HILL, STEFAN; SORIEUL, MATHIAS; SKAF, MUNIR S.. Nanoscale Wetting of Crystalline Cellulose. Biomacromolecules, v. 22, n. 10, p. 4251-4261, OCT 11 2021. (19/17373-0, 13/08293-7, 14/10448-1, 15/25031-1)