Discovery and validation of the binding poses of allosteric fragment hits to PTP1b: From molecular dynamics simulations to X-ray crystallography
J. B. Greisman, L. Willmore, C. Y. Yeh, F. Giordanetto, S. Shahamadtar, H. Nisonoff, P. Maragakis, D. E. Shaw
The paper uses molecular dynamics simulations to predict fragment binding poses to PTP1b, which are later validated by X-ray crystallography.
bioRxiv · Nov 14, 2022 · PreprintBiophysics