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Supporting data: Domain-agnostic predictions of nanoscale interactions in proteins and nanoparticles
- Creator:
- Saldinger, Jacob, Raymond, Matt , Elvati, Paolo, and Violi, Angela
- Description:
- The accurate and rapid prediction of generic nanoscale interactions is a challenging problem with broad applications. Much of biology functions at the nanoscale, and our ability to manipulate materials and purposefully engage biological machinery requires knowledge of nano-bio interfaces. While several protein-protein interaction models are available, they leverage protein-specific information, limiting their abstraction to other structures. Here, we present NeCLAS, a general, and rapid machine learning pipeline that predicts the location of nanoscale interactions, providing human-intelligible predictions. Two key aspects distinguish NeCLAS: coarse-grained representations, and the use of environmental features to encode the chemical neighborhood. We showcase NeCLAS with challenges for protein-protein, protein-nanoparticle and nanoparticle-nanoparticle systems, demonstrating that NeCLAS replicates computationally- and experimentally-observed interactions. NeCLAS outperforms current nanoscale prediction models, and it shows cross-domain validity, qualifying as a tool for basic research, rapid prototyping, and design of nanostructures., Software: - To reproduce all-atom molecular dynamics (MD) NAMD is required (version 2.14 or later is suggested). NAMD software and documentation can be found at https://www.ks.uiuc.edu/Research/namd/, - To reproduce coarse-grained MD simulations, LAMMPS (version 29 Sep 2021 - Update 2 or later is suggested). LAMMPS software and documentation can be found at https://www.lammps.org, - To rebuild free energy profiles, the PLUMED plugin (version 2.6) was used. PLUMED software and documentation can be found at https://www.plumed.org/ , and - To generate force matching potentials, the was used the OpenMSCG software was used. OpenMSCG software and documentation can be found at https://software.rcc.uchicago.edu/mscg/
- Keyword:
- Neural Networks, Proteins, Dimensionality Reduction, Nanoparticles, and Coarse-Graining
- Citation to related publication:
- https://www.biorxiv.org/content/10.1101/2022.08.09.503361v2
- Discipline:
- Science
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- Creator:
- Walker, Logan A, Li, Ye, McGlothlin, Maggie, and Cai, Dawen
- Description:
- These are datasets released from our manuscript "A Comparison of Lossless Compression Methods in Microscopy Data Storage Applications". Included in this data release are: `noise16.tif`: a file containing background noise collected from a 1000-frame acquisition of a ORCA-Fusion camera; `noise8.tif`: a file containing the 16-bit data collective above converted into a 8-bit form; `brainbow.tif`: This is a mouse Brainbow image originally published and described in Roossien, et al. Bioinformatics 2019; `bead.tif`: This is a 3D image of 100nm Invitrogen TetraSpeck fluorescent microspheres imaged in a blue channel using a custom microscope; `fly.tif`: This is a 3D image of a fly Bitbow brain collected as described in Li, et al. Front. Neural Circuits 2021; and `neurite.tif`: This is a 3D image of DiD-labeled mouse V1 tissue, collected using a custom microscope.
- Keyword:
- neuroscience, microscopy, and Bitbow
- Discipline:
- Health Sciences
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- Creator:
- Sun, Hu, Ren, Jiaen, Chen, Yang, and Zou, Shasha
- Description:
- Our research focuses on providing a fully-imputed map of the worldwide total electron content with high resolution and spatial-temporal smoothness. We fill in the missing values of the original Madrigal TEC maps via estimating the latent feature of each latitude and local time along the 2-D grid and give initial guess of the missing regions based on pre-computed spherical harmonics map. The resulting TEC map has high imputation accuracy and the ease of reproducing. and All data are in HDF5 format and are easy to read using the h5py package in Python. The TEC map is grouped in folders based on years and each file contains a single-day data of 5-min cadence. Each individual TEC map is of size 181*361.
- Keyword:
- Total Electron Content, Matrix Completion, VISTA, Spherical Harmonics, and Spatial-Temporal Smoothing
- Citation to related publication:
- Sun, H., Hua, Z., Ren, J., Zou, S., Sun, Y., & Chen, Y. (2020). Matrix Completion Methods for the Total Electron Content Video Reconstruction. arXiv preprint arXiv:2012.01618. and Zou, S., Ren, J., Wang, Z., Sun, H., & Chen, Y. (2021). Impact of Storm-Enhanced Density (SED) on Ion Upflow Fluxes During Geomagnetic Storm. Frontiers in Astronomy and Space Sciences, 162.
- Discipline:
- Science
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- Creator:
- Reynolds, Mack B., Hong, Hanna S., Zhang, Li, Lyssiotis, Costas A., and O'Riordan, Mary X.
- Description:
- Untargeted lipidomics (Data S1) and targeted metabolomics (Data S2) analysis from in vitro culture of a murine macrophage cell line expressing shRNA targeted to Cardiolipin synthase (CRLS1), referred to as CRLS1 knockdown (KD), or a paired non-target shRNA-expressing (NT-Control). CRLS1 KD and NT-Control macrophages were either directly analyzed (untargeted lipidomics) or stimulated with lipopolysaccharide for a variety of timepoints and then analyzed (targeted metabolomics). Datasets are available as .csv files.
- Keyword:
- Lipidomics, Metabolomics, Cardiolipin, Macrophage, CRLS1, lipopolysaccharide, and LPS
- Citation to related publication:
- Reynolds M.B. et al. (2023). Cardiolipin coordinates inflammatory metabolic reprogramming through regulation of Complex II disassembly and degradation. Science Advances, 9(5). DOI: 10.1126/sciadv.ade8701
- Discipline:
- Health Sciences
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Data for Macroscopic Transition Metal Dichalcogenides Monolayers with Uniformly High Optical Quality
- Creator:
- Li, Qiuyang, Alfrey, Adam, Hu, Jiaqi, Lydick, Nathanial, Paik, Eunice, Liu, Bin, Sun, Haiping, Lu, Yang, Wang, Ruoyu, Forrest, Stephen, and Deng, Hui
- Description:
- This dataset contains raw and source data for all figures generated in the manuscript "Macroscopic Transition Metal Dichalcogenides Monolayers with Uniformly High Optical Quality" The raw data files include '.spe' data, which are spectral data collected by LightField Sofware, and '.dset' and '.vms' files, which are X-ray photoelectron spectroscopy (XPS) data and require CasaXPS to access. The source data files include the processed data that can be directly used for generating the corresponding figures in the manuscript.
- Keyword:
- 2D materials, Exciton-polaritons, and Photonics
- Discipline:
- Science
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- Creator:
- Bougher, Stephen W. and Roeten, Kali J.
- Description:
- The NASA MAVEN (Mars Atmosphere and Volatile Evolution) spacecraft, which is currently in orbit around Mars, has been taking daily (systematic) measurements of the densities and temperatures in the upper atmosphere of Mars between about 140 to 240 km above the surface. Wind measurement campaigns are also conducted once per month for 5-10 orbits. These densities, temperatures and winds change with time (e.g. season, local time) and location, and sometimes fluctuate quickly. Global dust storm events are also known to significantly impact these density, temperature and wind fields in the Mars thermosphere. Such global dust storm period measurements can be compared to simulations from a computer model of the Mars atmosphere called M-GITM (Mars Global Ionosphere-Thermosphere Model), developed at U. of Michigan. This is an ongoing detailed comparison between direct global dust storm period measurements in the upper atmosphere of Mars and simulated MGITM fields and is important because it can help to inform us what physical processes are acting on the upper atmosphere during such large dust events. Since the global circulation plays a role in the structure, variability, and evolution of the atmosphere, understanding the processes that drive the winds in the upper atmosphere of Mars also provides key context for understanding how the atmosphere behaves as a whole system. A basic version of the M-GITM code can be found on Github as follows: https:/github.com/dpawlows/MGITM [less] About 4 months of Neutral Gas and Ion Mass Spectrometer (NGIMS) measurements of densities and winds have been made by the MAVEN team during the summer of 2018 (Elrod et al., 2019; Roeten et al 2022). For this specialized archive (Elrod et al. 2023), one reference measurement interval during this 2018 global dust storm (30-31 August 2018) is selected for detailed study of helium distributions (Elrod et al. 2023). The Mars conditions for this last of nine intervals have been used to launch corresponding M-GITM code simulations, yielding 3-D neutral density, temperature and wind fields for comparison to these NGIMS measurements. This last interval is used to provide M-GITM datacubes to explicitly extract the helium density (plus corresponding temperatures and neutral winds) along the trajectory of each orbit path between 140 and 240 km . A general README file is also provided for this Deep Blue Data archive detailing the contents of each file, while also summarizing the inputs and outputs of the M-GITM code simulations for this study.
- Keyword:
- Mars , NASA MAVEN spacecraft, Mars Thermosphere, Global Dust Strom of 2018, and Helium distribution
- Citation to related publication:
- Elrod, M. K., S. W. Bougher, K. Roeten, R. Sharrar, J. Murphy, Structural and Compositional Changes in the Upper Atmosphere related to the PEDE-2018 Dust Event on Mars as Observed by MAVEN NGIMS, Geophys. Res. Lett., (2019). doi: 10.1029/2019GL084378. and Elrod, M. K., S. W. Bougher, K. Roeten and K. Arnold, Surprising Decrease in the Martian He Bulge during PEDE-2018 and Changes in Upper Atmospheric Circulation, J. Geophysical Research, (2023), doi:XXX
- Discipline:
- Science
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- Creator:
- Zelditch, Miriam L. and Swiderski, Donald L.
- Description:
- Each row in the file contains the museum ID (museum where the specimen is located and the accession number), the species name, and the values for centroid size, followed by the x,y coordinates for each landmark. Any program that can read in a csv file can read this file.
- Keyword:
- Shape, Sciuridae, mandibles
- Citation to related publication:
- Zelditch, M.L., Swiderski, D.L. The Predictable Complexity of Evolutionary Allometry. Evol Biol (2022). https://doi.org/10.1007/s11692-022-09581-1
- Discipline:
- Science
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- Creator:
- Szuromi, Matthew P. and Stacey, William C.
- Description:
- The data and scripts are meant to show how burster dynamics determine response to a single biphasic stimulus. The files include data which show trends in the propensity of termination for different burster types and the MATLAB scripts used to generate this data. The MATLAB scripts also allow the user to generate their own data sets for alternative bursting paths and stimulus parameter combinations. Furthermore, they allow the user to visually examine the effects of single stimuli in the voltage timeseries and in state space. How the user can access these features of the script is described in the file "ReadMe.pdf."
- Keyword:
- Epilepsy, Stimulation, Modelling, Dynamics, Seizure, and Dynamotype
- Citation to related publication:
- (PROVISIONAL) Optimization of Ictal Aborting Stimulation Using the Dynamotype Taxonomy
- Discipline:
- Health Sciences, Engineering, and Science
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- Creator:
- Jivani, Aniket, Sachdeva, Nishtha, Huang, Zhenguang, Chen, Yang, van der Holst, Bart, Manchester, Ward, Iong, Daniel, Chen, Hongfan, Zou, Shasha, Huan, Xun, and Toth, Gabor
- Description:
- In this work, we perform Global Sensitivity Analysis (GSA) for the background solar wind in order to quantify contributions from uncertainty of different model parameters to the variability of in-situ solar wind speed and density at 1au, both of which have a major impact on CME propagation and strength. Scripts written in the Julia language are used to build the PCE and calculate the sensitivity results. Data is available in csv, NetCDF and JLD files. A `Project.toml` file is included to activate and install all required dependencies (See README for details).
- Keyword:
- Uncertainty Quantification, Space Weather, and Global Sensitivity Analysis
- Discipline:
- Engineering
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- Creator:
- Huber, Daniel E
- Description:
- The files here provide monthly averaged soil NOx emissions (units of ng N m^-2 s^-1) for the contiguous United States on a 0.25 degree x 0.25 degree grid for the years 2011-2020 .
- Keyword:
- soil NOx, soil emissions, biogenic emissions, and agricultural emissions
- Discipline:
- Science