Simulating Peptide Polymerization and PET Depolymerization
Prof. Dr. Birgit Strodel
Heinrich-Heine-Universität Düsseldorf
In my research group, we utilize simulation techniques covering different length and tim scales —including atomistic classical molecular dynamics (MD) simulations, coarse-grained models, and QM/MM simulations—to explore the self-assembly of peptides and the breakdown of polyethylene terephthalate (PET). This talk will demonstrate how all-atom MD simulations uncover the aggregation tendencies of peptides, aiding in the design of peptides with tailored aggregation properties. For PET, I will showcase how MD simulations examine the adsorption of PET-hydrolyzing enzymes on amorphous and crystalline surfaces, highlighting key residues involved in adsorption and subsequent PET interaction within the active site. Our findings, confirmed by follow-up mutation studies, suggest alternative amino acids to enhance productive PET adsorption.
Additional Details
Seminar Room - 1.27