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Discovery and validation of the binding poses of allosteric fragment hits to PTP1b: From molecular dynamics simulations to X-ray crystallography
Jack B. Greisman, Lindsay Willmore, Christine Y. Yeh, Fabrizio Giordanetto, Sahar Shahamadtar, Hunter Nisonoff, Paul Maragakis, View ORCID ProfileDavid E. Shaw
doi: https://doi.org/10.1101/2022.11.14.516467
Jack B. Greisman
1D. E. Shaw Research, New York, NY 10036, USA
Lindsay Willmore
1D. E. Shaw Research, New York, NY 10036, USA
Christine Y. Yeh
1D. E. Shaw Research, New York, NY 10036, USA
Fabrizio Giordanetto
1D. E. Shaw Research, New York, NY 10036, USA
Sahar Shahamadtar
1D. E. Shaw Research, New York, NY 10036, USA
Hunter Nisonoff
1D. E. Shaw Research, New York, NY 10036, USA
Paul Maragakis
1D. E. Shaw Research, New York, NY 10036, USA
David E. Shaw
1D. E. Shaw Research, New York, NY 10036, USA
2Department of Biochemistry and Molecular Biophysics, Columbia University, New York, NY 10032, USA

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Posted February 22, 2023.
Discovery and validation of the binding poses of allosteric fragment hits to PTP1b: From molecular dynamics simulations to X-ray crystallography
Jack B. Greisman, Lindsay Willmore, Christine Y. Yeh, Fabrizio Giordanetto, Sahar Shahamadtar, Hunter Nisonoff, Paul Maragakis, David E. Shaw
bioRxiv 2022.11.14.516467; doi: https://doi.org/10.1101/2022.11.14.516467
Discovery and validation of the binding poses of allosteric fragment hits to PTP1b: From molecular dynamics simulations to X-ray crystallography
Jack B. Greisman, Lindsay Willmore, Christine Y. Yeh, Fabrizio Giordanetto, Sahar Shahamadtar, Hunter Nisonoff, Paul Maragakis, David E. Shaw
bioRxiv 2022.11.14.516467; doi: https://doi.org/10.1101/2022.11.14.516467
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