Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography
| Autor: | Jack B. Greisman, Lindsay Willmore, Christine Y. Yeh, Fabrizio Giordanetto, Sahar Shahamadtar, Hunter Nisonoff, Paul Maragakis, David E. Shaw |
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| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Journal of Chemical Information and Modeling. 63:2644-2650 |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/acs.jcim.3c00236 |
| Databáze: | OpenAIRE |
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