No description available

No description available

Raw X-ray diffraction data for crystallographic structures featured in the following preprint:  Perdikari*, Woods*, Ebrahim*, et al. "Structures of human PTP1B variants reveal allosteric sites to target for weight loss therapy" (2024) bioRxiv.Updated citation:  Perdikari*, Woods*, Ebrahim*, et al. "Structures of human protein tyrosine phosphatase variants reveal targetable allosteric sites" (2025) Journal TBD. These data are deposited to the RCSB Protein Data Bank under the following PDB IDs (accession codes): 9CYO for WT, 9CYP for I19V, 9CYQ for Q78R, and 9CYR for D245G.

Raw X-ray diffraction data for crystallographic structures featured in the following preprint:  Perdikari*, Woods*, Ebrahim*, et al. "Structures of human PTP1B variants reveal allosteric sites to target for weight loss therapy" (2024) bioRxiv.Updated citation:  Perdikari*, Woods*, Ebrahim*, et al. "Structures of human protein tyrosine phosphatase variants reveal targetable allosteric sites" (2025) Journal TBD. These data are deposited to the RCSB Protein Data Bank under the following PDB IDs (accession codes): 9CYO for WT, 9CYP for I19V, 9CYQ for Q78R, and 9CYR for D245G.

This data and code support the manuscript "Prospects for the formation of GW231123 from the AGN channel" which will imminently be submitted to arXiv and Physical Review Letters.The Creative Commons Attribution license here does not extend to the software packages (for which particular versions of the software used in this analysis are included). McFACTS is covered by a GNU public license, while basil-core, basil, and GWALK are covered MIT licenses. We still ask for citations where appropriate, but not as part of the license.The version of McFACTS used for this set of simulations is 0.4.0.The version of basil-core used for this set of simulations is 0.3.9.The version of gwalk used for the likelihood analysis is 0.2.3.The version of basil used for the postprocessing is 0.1.0. This package is still in development, and the version number may not identify a unique version.Please cite this work if you use the included data in a publication.

Raw numerical data used to produce the figures 1-3.

Raw numerical data used to produce the figures 1-3.

This data and code support the manuscript "Prospects for the formation of GW231123 from the AGN channel" which will imminently be submitted to arXiv and Physical Review Letters.The Creative Commons Attribution license here does not extend to the software packages (for which particular versions of the software used in this analysis are included). McFACTS is covered by a GNU public license, while basil-core, basil, and GWALK are covered MIT licenses. We still ask for citations where appropriate, but not as part of the license.The version of McFACTS used for this set of simulations is 0.4.0.The version of basil-core used for this set of simulations is 0.3.9.The version of gwalk used for the likelihood analysis is 0.2.3.The version of basil used for the postprocessing is 0.1.0. This package is still in development, and the version number may not identify a unique version.Please cite this work if you use the included data in a publication.

This dataset contains the optimized structure and computed electronic properties of the Al₄O₆ nanocluster, obtained through density functional theory (DFT) calculations using Gaussian 16 (Revision C.01). The cluster comprises four aluminum (Al) atoms and six oxygen (O) atoms arranged in a compact geometry, optimized using the B3LYP functional and the 6-311++G(d,p) basis set.Key results:Total electronic energy: −1413.6346 a.u. (SCF Done)Charge: 0; Multiplicity: 1 (closed-shell singlet)Provided files include:.gjf: Gaussian input file.log: Gaussian output log with vibrational and SCF convergence data.chk and .fchk: checkpoint files for further analysis (e.g., population, orbitals).sh: SLURM submission script for HPC execution (This file is mistakenly taken from other calculations. It reflects, to some extent, the way calculations are run, but does not correspond to this calculation in detail.)10   Optimized Geometry of the Al₄O₆ Nanocluster from DFT CalculationsAl     1.09480   -0.94128   -0.24526O      2.41690    1.41374   -3.09872O      3.16046    4.39692    2.92017Al     0.90588    3.57653   -0.18938Al    -2.66760    1.17393    1.02420O     -1.12792    1.25949   -2.64659Al     0.97103    1.22131    3.67039O      3.95920    1.45269    1.06408O     -1.29024    4.36672    2.97895O     -1.15722   -2.00700    2.82868  These data can be used for further electronic structure analysis, molecular orbital visualization, or as input for condensed matter and materials simulations involving aluminum oxide nanostructures.

This dataset contains the optimized structure and computed electronic properties of the Al₄O₆ nanocluster, obtained through density functional theory (DFT) calculations using Gaussian 16 (Revision C.01). The cluster comprises four aluminum (Al) atoms and six oxygen (O) atoms arranged in a compact geometry, optimized using the B3LYP functional and the 6-311++G(d,p) basis set.Key results:Total electronic energy: −1413.6346 a.u. (SCF Done)Charge: 0; Multiplicity: 1 (closed-shell singlet)Provided files include:.gjf: Gaussian input file.log: Gaussian output log with vibrational and SCF convergence data.chk and .fchk: checkpoint files for further analysis (e.g., population, orbitals).sh: SLURM submission script for HPC execution (This file is mistakenly taken from other calculations. It reflects, to some extent, the way calculations are run, but does not correspond to this calculation in detail.)10   Optimized Geometry of the Al₄O₆ Nanocluster from DFT CalculationsAl     1.09480   -0.94128   -0.24526O      2.41690    1.41374   -3.09872O      3.16046    4.39692    2.92017Al     0.90588    3.57653   -0.18938Al    -2.66760    1.17393    1.02420O     -1.12792    1.25949   -2.64659Al     0.97103    1.22131    3.67039O      3.95920    1.45269    1.06408O     -1.29024    4.36672    2.97895O     -1.15722   -2.00700    2.82868  These data can be used for further electronic structure analysis, molecular orbital visualization, or as input for condensed matter and materials simulations involving aluminum oxide nanostructures.