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. GreismanLindsay WillmoreChristine Y. YehFabrizio GiordanettoSahar ShahamadtarHunter M. NisonoffPaul MaragakisDavid E. ShawPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- x ray
- molecular dynamics simulations
- molecular dynamics
- x ray images
- intraoperative
- digital x ray images
- medical imaging
- high performance computing
- protein structure prediction
- protein folding
- electron microscopy
- three dimensional
- ct scans
- tomographic images
- projection images
- transmission electron microscopy
- cone beam
- computing systems
- dual energy
- pre operative
- electron beam
- image sequences