Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. - Jack B. Greisman; Lindsay Willmore; Christine Y. Yeh; Fabrizio Giordanetto; Sahar Shahamadtar; Hunter M. Nisonoff; Paul Maragakis; David E. Shaw (J. Chem. Inf. Model., 2023)