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  • Simulation Data associated with the paper: Supercharging enables organized assembly of synthetic biomolecules

    Work
    Creator: Ramasubramani, Vyas
    Description: The goal of the work is to elucidate the stability of a complex experimentally observed structure of proteins. We found that supercharged GFP molecules spontaneously assemble into a complex 16-mer structure that we term a protomer, and that under the right conditions an even larger assembly is observed. The protomer structure is very well defined, and we performed simulations to try and understand the mechanics underlying its behavior. In particular, we focused on understanding the role of electrostatics in this system and how varying salt concentrations would alter the stability of the structure, with the ultimate goal of predicting the effects of various mutations on the stability of the structure. There are two separate projects included in this repository, but the two are closely linked. One, the candidate_structures folder, contains the atomistic outputs used to generate coarse-grained configurations. The actual coarse-grained simulations are in the rigid_protein folder, which pulls the atomistic coordinates from the other folder. All data is managed by signac and lives in the workspace directories, which contain various folders corresponding to different parameter combinations. The parameters associated with a given folder are stored in the signac_statepoint.json files within each subdirectory. The atomistic data uses experimentally determined protein structures as a starting point; all of these are stored in the ConfigFiles folder. The primary output is the topology files generated from the PDBs by GROMACS; these topologies are then used to parametrize the Monte Carlo simulations. In some cases, atomistic simulations were actually run as well, and the outputs are stored alongside the topology files. In the rigid_protein folder, the ConfigFiles folder contains MSMS, the software used to generate polyhedral representations of proteins from the PDBs in the candidate_structures folder. All of the actual polyhedral structures are also stored in the ConfigFiles folder. The actual simulation trajectories are stored as general simulation data (GSD) files within each subdirectory of the workspace, along with a single .pos file that contains the shape definition of the (nonconvex) polyhedron used to represent a protein. The logged quantities, such as energies and MC move sizes, are stored in .log files. The logic for the simulations in the candidate_structures project is in the Python scripts project.py, operations.py, and scripts/init.py. The rigid_protein folder also includes the notebooks directory, which contains Jupyter notebooks used to perform analyses, as well as the Python scripts used to actually perform the simulations and manage the data space. In particular, the project.py, operations.py and scripts/init.py scripts contain most of the logic associated with the simulations.
  • Transmission of Oral microbiome and Sequencing - Influenza Susceptibility

    Work
    Creator: Lee, Kyu Han, Foxman, Betsy, and Gordon, Aubree
    Description: Data include variables used to run mixed effects models examining the association between the nose/throat microbiome and influenza virus infection. Certain individual participant data have been excluded due to identifiability concerns. Data also include the oligotype count table and taxonomic classifications.
  • Dataset for D1 and D2 Comparisons in Mouse Self-Stimulation

    Work
    Creator: Cole, Shannon L
    Description: The nucleus accumbens (NAc) contains multiple subpopulations of medium spiny neurons (MSNs): one subpopulation expresses D1-type dopamine receptors, another expresses D2-type receptors, and a third expresses both. The relative roles in NAc of D1 neurons versus D2 neurons in appetitive motivation were assessed here. Specifically, we asked whether D1-Cre mice or D2-Cre mice would instrumentally seek optogenetic self-stimulation of those respective subpopulations in NAc, or instead avoid NAc laser stimulation. and Some statistical forms have been exported from SPSS for the purposes of accessibility to viewers. Please see the "readme" text for descriptions of each individual excel file.
  • Supplementary Materials Lipolysis Paper

    Work
    Creator: Singer, Kanakadurga
    Description: Supplementary Figure 1. Tissue weights in response to HFD feeding and CL treatment. (A) GWAT weight as % of body weight (B) IWAT weight as % of body weight (C) BAT weight as % of body weight (D) Liver weight as % of body weight. N=7-12 /group; *p<0.05, **p<0.01, ***p<0.005, ****p<0.0001; error bars are SEM. Comparisons of M ND PBS vs F ND PBS are shown as #p<0.05, ##p<0.01, ###p<0.005 and M HFD PBS vs F HFD PBS are shown as &p<0.05, &&p<0.01, &&&p<0.005, &&&&p<0.0001. Supplementary Figure 2. Free glycerol estimation in lean and obese male and female WAT and BAT depot explants with ADRB3 stimulated lipolysis. Free glycerol estimation in lean and obese (A) GWAT (B) IWAT (C) BAT explant tissues. Free glycerol released calculated as fold change over basal conditions in lean and obese (D) GWAT (E) IWAT (F) BAT explant tissues. N=8 /group; *p<0.05, **p<0.01, ***p<0.005, ****p<0.0001; error bars are SEM. Comparisons of M ND PBS vs F ND PBS are shown as #p<0.05, ##p<0.01, ###p<0.005 and M HFD PBS vs F HFD PBS are shown as &p<0.05, &&p<0.01, &&&p<0.005, &&&&p<0.0001. Supplementary Figure 3. Gene expression (A) Akt1 and (B) Glut4 gene expression in obese male and female GWAT with and without ADRB3 stimulation. A.U., arbitrary units, N=5-8; *p<0.05, **p<0.01, ***p<0.005, ****p<0.0001. Supplementary Figure 4. Flow cytometry assessment of ATMs in lean and obese IWAT SVF. Quantitation of (A) IWAT percent ATMs (B) IWAT CD11c+ ATMs (C) IWAT CD11c-ATMs (D) IWAT dendritic cells (DC) numbers, N=7-12/group; *p<0.05, **p<0.01, ***p<0.005, ****p<0.0001. Supplementary Figure 5. Lipidomic assessment of lipid mediators in obese male and female GWAT. (A) Relative hydroxy fatty acids (FAHFA) (B) Phosphatidylserine (PS) (C) Phosphatidylcholine (PC) (D) Lyso-PC (E) Phosphatidylethanolamine (PE) (F) Phosphatidylglycerol (PG) (G) Phosphatidylinositol (PI) content in obese male and female GWAT with and without CL treatment. N=6/group; *p<0.05, **p<0.01, ***p<0.005, ****p<0.0001.
  • Airborne Data from the Fertilizer Emissions Airborne Study (FEAST). Nitrous Oxide, Carbon Dioxide, Carbon Monoxide, Methane, Ozone, Water Vapor, and meteorological variables over the Mississippi River Valley.

    Work
    Creator: Kort, EA, Gvakharia, A, Smith, ML, and Conley, S
    Description: Data is collected from research flights based in West Memphis, Arkansas, covering the Mississippi River Valley. The data file contains all merged flight data from each flight day.
  • Data from radiative shock experiments with an elliptical tube

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    Creator: R Paul Drake
    Description: The specific focus of the project was radiative shocks, which develop when shock waves become so fast and hot that the radiation from the shocked matter dominates the energy transport. This in turn leads to changes in the shock structure. Radiative shocks are challenging to simulate, as they include phenomena on a range of spatial and temporal scales and involve two types of nonlinear physics Ð- hydrodynamics and radiation transport. Even so, the range of physics involved is narrow enough that one can hope to model all of it with sufficient fidelity to reproduce the data. CRASH was focused on developing predictions for a sequence of experiments performed in Project Year 5, in which those experiments represented an extrapolation from all previously available data. The previous data involved driving radiative shocks within cylindrical structures, and mainly straight tubes. The Year 5 experiments drove a radiative shock down an elliptical tube. Our long-stated goal for these predictions was that the distribution of predicted values would overlap significantly with the observed distribution. We achieved this goal. Achieving our goal required the conversion of an established space-weather code to model radiative shocks at high energy density. To obtain reasonable fidelity with respect to the experimental data required implementing a laser absorption package, in addition to a hydrodynamic solver, electron physics and heat conduction, and multigroup diffusive radiation transport. The dedicated experiments provided evidence of experimental variability, validation of the calculation of initial shock wave behavior, and validation data at many observation times using cylindrical shock tubes. Following this were preparatory experiments for and finally the execution of the Year 5 experiments. The predictive science research included a wide range of sensitivity studies to determine which variables were important and a sequence of predictive studies focused on specific issues and sets of data. This led ultimately to predictions of shock location for the Year 5 experiments. A conclusion from this project is that the serious quantification of uncertainty in simulations is a dauntingly difficult and expensive prospect. Pre-existing codes are unlikely to have been built with attention to what will be needed to quantify their uncertainty. Pre-existing experimental results are even more unlikely to include a sufficiently detailed analysis of the experimental uncertainties. And this will also be true of most experiments that might be used to validate components of the simulation. The analysis of uncertainty in any one of the physical processes (and related physical constants) is a major effort. And addressing model form uncertainty is an even bigger challenge, that may in principle require development of complete, alternative simulation models. We made a start at all of this, and completed almost none of it. But by the end of a project, we finally had all the pieces in place and working that would have enabled a range of important studies and advances in relatively near-term years. But the sponsor terminated the program after only five years. For most of the participants this was a relatively minor development, although for a few of them it proved to be enormously disruptive. We believe that the cost to the nation, in work that was ready be done but now will not be, was much much larger. The sketch of the target was produced using a drawing program based on the experimental dimensions. The annotated photograph of the target was obtained using a visible-light camera. The colorized radiographs were obtained via backilit-pinhole radiography of a radiative shock propagating down an elliptical tube, at 26 ns after the lasers driving the shock tube fired. The graph showing lines and circles was produced by running many computer models, analyzing their statistical distribution, and measuring actual shock positions in the experiment.
  • Supporting data for the Near-Infrared Emitting and Reflectance-Monitoring Dome

    Work
    Creator: Adam Schneider and Mark Flanner
    Description: This dataset contains all data used to generate the figures in The Cryosphere manuscript “Measuring Snow Specific Surface Area with 1.30 and 1.55 micro-meter Bidirectional Reflectance Factors,” by Adam Schneider, Mark Flanner, and Roger De Roo. These data support the theory, calibration, and application of the Near-Infrared Emitting and Reflectance Monitoring Dome (NERD), an instrument engineered to rapidly retrieve surface snow specific surface area in the field. Note that this deposit includes a microCT scan database for natural snowfall samples collected in New Hampshire during 2015-2017, comprised of raw tiff files as well as reconstructions, binarized reconstructions, and some 3D model reconstructions. and Running python scripts generally require that the following packages are installed: NumPy, SciPy, Matplotlib, Pandas, and ipdb (for debugging).
  • Jamsay-speaking (Dogon, Mali) village photos

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    Creator: Heath, Jeffrey
    Description: Images of villages in Mali (and a few in Burkina) in which Jamsay (Dogon family) is the primary language. Each file name contains important information about the photos, and are structured thus: LanguageFamily_Language_IdentificationNumber_GeographicCoordinate_Description_Date_InitialsOfThePhotographer
  • Bangime-speaking (Mali) village photos

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    Creator: Heath, Jeffrey
    Description: images of villages in Mali in which Bangime is the primary language. Each file name contains important information about the photos, and are structured thus: LanguageFamily_Language_IdentificationNumber_GeographicCoordinate_Description_Date_InitialsOfThePhotographer
  • Tamashek-speaking (Berber, Mali) village photos

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    Creator: Heath, Jeffrey
    Description: Images of villages in Mali in which Tamashek (Berber family) is the primary language. Each file name contains important information about the photos, and are structured thus: LanguageFamily_Language_IdentificationNumber_GeographicCoordinate_Description_Date_InitialsOfThePhotographer