BiophysicsbioRxivPreprint
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…·D. E. Shaw
The paper uses molecular dynamics simulations to predict fragment binding poses to PTP1b, which are later validated by X-ray crystallography.
DOI 10.1101/2022.11.14.516467