Research: CANCER Folding Project #18457

GABARAP (Gamma-aminobutyric acid receptor-associated protein) is a protein receptor involved in pathways that regulate autophagy, a type of cell degradation.

The Kritzer lab has recently developed stapled peptide inhibitors that strongly bind to GABARAP and its closely related protein receptor LC3 (Brown 2022).

These simulations are designed to examine the roles that peptide sequence and conformational preorganization in solution play in determining binding affinity.

This work will help us understand better ways of performing molecular simulation-based molecular design, with applications toward cancer therapeutics. Reference Brown, Hawley, Mia Chung, Alina Üffing, Nefeli Batistatou, Tiffany Tsang, Samantha Doskocil, Weiqun Mao, et al.

“Structure-Based Design of Stapled Peptides That Bind GABARAP and Inhibit Autophagy.” Journal of the American Chemical Society 144, no.

32 (August 17, 2022): 14687–97.

https://doi.org/10.1021/jacs.2c04699.