This dataset was generated using an iterative active learning strategy with the ArcaNN software package ( https://github.com/arcann-chem/arcann_training ) to train machine-learning interatomic potentials (MLIPs) for aqueous nitric acid. Each active-learning cycle consisted of three stages: (1)...

Biomineralization is the process by which organisms use biomolecules to produce hierarchically structured organic-inorganic composites. Using biology as inspiration, a protein construct (FD31) was previously designed to accelerate formation of nano-calcite with an unconventional {110} face. To...

The SATELLITE_EAGLES_PNNL NetCDF dataset contains a suite of satellite- and reanalysis-derived atmospheric and surface parameters on a regular latitude–longitude grid. The dataset includes core geophysical fields such as land fraction, aerosol optical depth at multiple wavelengths (465, 550, 667...

The SATELLITE_EAGLES_PNNL NetCDF dataset contains a suite of satellite- and reanalysis-derived atmospheric and surface parameters on a regular latitude–longitude grid. The dataset includes core geophysical fields such as land fraction, aerosol optical depth at multiple wavelengths (465, 550, 667...

The SATELLITE_EAGLES_PNNL NetCDF dataset contains a suite of satellite- and reanalysis-derived atmospheric and surface parameters on a regular 18 × 36 latitude–longitude grid. The dataset includes core geophysical fields such as land fraction, aerosol optical depth at multiple wavelengths (465, 550...

The SATELLITE_EAGLES_PNNL NetCDF dataset contains a suite of satellite- and reanalysis-derived atmospheric and surface parameters on a regular latitude–longitude grid for 6 different spatial resolutions (10, 5, 1, 0.5, 0.1, and 0.05 degree resolutions). The dataset includes core geophysical fields...

This data package contains processed LC-MS proteomics results and analysis scripts associated with the paper "Assessing Degenerate Peptide Resolution Methods using a Ground Truth Dataset". In this study, we designed an artificial microbial community to create a ground truth, simulated metaproteomic...

Raw NMR data for the three trials measuring the distance between 15N in the backbone of glutamic acid in FD31* to 13C in the calcite surface using REDOR NMR. Data collected on a 300 MHz instrument using a 5 mm HCN probe.

Room temperature and frozen CP-MAS spectra of FD31*-E' nucleated calcite showing the overall CSA pattern does not change as a function of temperature. The FD31* Glu backbone carbonyl appears to be immobile on the ~500 microsecond timescale under both temperature conditions.

Solution NMR spectra of 5-13C-Glu amino acid used to synthesize FD31*-Edelta samples for solid state NMR. Spectra verifies that the starting material was only isotopically enriched at position 5.

The raw NMR data files for all three T1rho trials at room temperature for the FD31*-E' nucleated calcite sample showing almost no mobility for the Glu backbone carbonyls in FD31* on the millisecond timescale.

Circular dichroism data showing that both FD31 and FD31* adopt identical helical secondary structures in solution.

Room temperature and frozen CP-MAS spectra of FD31*-Edelta nucleated calcite showing the overall CSA pattern does not change as a function of temperature. The FD31* Glu sidechain carbonyl appears to be mobile on the ~500 microsecond timescale under both temperature conditions.

Comparison of frozen and room temperature 1H-13C CP-MAS spectra for FD31-U-T nucleated calcite show that the threonine backbone carbonyl is immobile at both temperatures on the ~500 microsecond timescale. A slight decrease in signal to noise between the room temperature and frozen spectra does...

Solution NMR spectra of FD31*-Edelta dissolve in D2O, showing the distribution of peaks for glutamic acid (~180 ppm) and glutamine (~174 ppm), the latter of which was labeled via scrambling.