Speaker: Chia-En Chang - University of California, Riverside
Using enzymes in drug and chemical production can be greener and more efficient than traditional methods. Attaching DNA, peptides, or polymers to enzymes helps to enhance overall product synthesis rate. The challenge is figuring out the best way to attach these dangling DNA to improve enzyme performance. In many cases, multiple enzymes are needed to synthesize a final product, and colocalizing these enzymes provides the intermediate a diffusive advantage that enhanced substrate transfer probability.
However, again, a central challenge in the design of such systems is a fundamental understanding of the effects of scaffold position on the desired enzyme property. This presentation will discuss using combined computational (i.e. Brownian dynamics and molecular dynamics simulations), biophysical theories and experiments to improve enzyme activity. By conjugating a piece of DNA or colocalizing multiple enzymes to increase local substrate concentration, we can enhance the overall reaction rates.
These findings help in designing better enzyme systems for various applications. If time permits, I’ll share a recent deep learning (DL) approach that uses molecular dynamics data to train a DL model to more efficiently sample protein conformations.
Host: Pisa Nano Colloquia Committee