Computational Design of the Tiam1 PDZ Domain and Its Ligand Binding.


PDZ domains direct protein-protein interactions and serve as models for protein design. Here, we optimized a protein design energy function for the Tiam1 and Cask PDZ domains that combines a molecular mechanics energy, Generalized Born solvent, and an empirical unfolded state model. Designed sequences were recognized as PDZ domains by the Superfamily fold… (More)
DOI: 10.1021/acs.jctc.6b01255