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- Creator:
- Basile, Samantha, Lin, Xin, and Keppel-Aleks, Gretchen
- Description:
- Files contain the atmospheric CO2 mole fraction responses to land flux type (HRcasa, HRcorpse, HRmimics) and land flux region (latband variable). Land flux regions are categorized as: Northern Hemisphere high latitudes (NHL; 61 to 90°N), midlatitudes (NML; 24 to 60°N), tropics (NT; 1 to 23°N), Southern Hemisphere tropics (ST; 0 to 23°S), and extratropics (SE; 24 to 90°S). See the README file for how these land flux region definitions relate to the file's latband variable. and To cite dataset: Basile, S., Lin, X., Keppel-Aleks, G. (2019). Simulated CO2 dataset using the atmospheric transport model GEOSChem v12.0.0: Response to regional land carbon fluxes [Data set]. University of Michigan - Deep Blue. https://doi.org/10.7302/xjzc-xy05
- Keyword:
- carbon dioxide, soil heterotrophic respiration, GEOSChem, HR, CO2, CASA-CNP, CORPSE, and MIMICS
- Discipline:
- Science
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- Creator:
- Lin, Xin, Keppel-Aleks, Gretchen, Rogers, Brendan M., and Birch, Leah
- Description:
- The data contain the daily-averaged atmospheric concentrations of CO2 tracers in the Northern Hemisphere simulated from a tagged tracer transport model GEOS-Chem v12.0.0. Thirteen land flux regions are defined and tagged in the model to separate their imprints on the long-term atmospheric CO2 seasonal amplification in Northern Hemisphere. A file describing the delineation of these land flux regions is also provided. See the README file for more details on the dataset and model configurations.
- Keyword:
- carbon dioxide, seasonal cycle, amplification, Arctic-boreal, global change, and GEOS-Chem
- Citation to related publication:
- Lin, X., Rogers, B. M., Sweeney, C., Chevallier, F., Arshinov, M., Dlugokencky, E., Machida, T., Sasakawa, M., Tans, P., & Keppel-Aleks, G. (2020). Siberian and temperate ecosystems shape Northern Hemisphere atmospheric CO2 seasonal amplification. Proceedings of the National Academy of Sciences, 117(35), 21079–21087.
- Discipline:
- Science
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- Creator:
- Zhang, Yingxiao MI and Steiner, Allison MI
- Description:
- Atmospheric aerosols are emitted from both natural and anthropogenic sources, and they play an important role in climate, impacting solar radiation and cloud formation. Compared to other types of aerosol particles, primary biological aerosol particles (PBAP, e.g., fungal spores, bacteria, pollen, virus, etc.) are relatively understudied. However, they are linked to adverse health effects and have the potential to influence ice nucleation at higher temperatures. Anemophilous (or wind-driven) pollen is one of the important PBAP, impacts cloud properties under some conditions, and triggers allergic diseases such as allergic rhinitis (also known as hay fever) and asthma. Because pollen emission is closely associated with environmental drivers, the climatic change could influence pollen emission and consequently the incidence of allergic disease. Using CMIP6 model data, our research projects continental-scale changes in pollen emissions at the end of the century, considering the effects of temperature, precipitation, CO2, and future vegetation distribution change. While prior studies have evaluated single types of pollen, we use a mechanistic model to comprehensively simulate total pollen across the United States from all sources. Similar to previous single-source pollen studies, our simulations suggest that pollen season duration will lengthen, and pollen emission will increase in the future, but in addition, we identify new synergies between different pollen types that can influence the maximum daily pollen. Our work highlights that the changes of overlap between pollen seasons of different vegetation taxa can magnify or mitigate the impacts of climate change, which addresses the importance to study all pollen emissions comprehensively. Given pollen is one of the most common triggers of seasonal allergies, our findings also provide information to evaluate global health conditions in the future. In this study, all of the pollen emission data are written in NetCDF files.
- Keyword:
- Pollen emission change, Climate change, Public health, Vegetation land cover change, and CO2 effects
- Citation to related publication:
- Zhang, Y. and Steiner, A. “Projected climate-driven changes in pollen emission season length and magnitude over the continental United States”, under review in Nature Communication, 2022. and yingxz. (2022). steiner-lab/pecm: PECM2.0 (2.0). Zenodo. https://doi.org/10.5281/zenodo.5874177
- Discipline:
- Science
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- Creator:
- Zhang, Yingxiao MI and Steiner, Allison MI
- Description:
- In the dataset, "_T" means temperature effects only, without "_T" means temperature and precipitation effects are both considered, "_co2" means CO2 effects are considered on the based of temperature and precipitation effects.
- Keyword:
- pollen emission, climate change, and public health
- Discipline:
- Science
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- 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.
- Keyword:
- Protein assembly, Cryo TEM, Hierarchical Assembly, Monte Carlo simulation, and Coarse-grained simulation
- Discipline:
- Science and Engineering
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- Creator:
- Larson, Ronald G., Wen, Fei, Huang, Wenjun, and Huang, Ming
- Description:
- We provide the parameters used in Umbrella Sampling simulations reported in our study "Efficient Estimation of Binding Free Energies between Peptides and an MHC Class II Molecule Using Coarse-Grained Molecular Dynamics Simulations with a Weighted Histogram Analysis Method", namely the set positions and spring constants for each window in simulations. Two tables are provided. Table 1 lists the names of the peptides and their corresponding sequences. Table 2 lists the parameters. The abstract of our work is the following: We estimate the binding free energy between peptides and an MHC class II molecule using molecular dynamics (MD) simulations with Weighted Histogram Analysis Method (WHAM). We show that, owing to its more thorough sampling in the available computational time, the binding free energy obtained by pulling the whole peptide using a coarse-grained (CG) force field (MARTINI) is less prone to significant error induced by biased-sampling than using an atomistic force field (AMBER). We further demonstrate that using CG MD to pull 3-4 residue peptide segments while leaving the remain-ing peptide segments in the binding groove and adding up the binding free energies of all peptide segments gives robust binding free energy estimations, which are in good agreement with the experimentally measured binding affinities for the peptide sequences studied. Our approach thus provides a promising and computationally efficient way to rapidly and relia-bly estimate the binding free energy between an arbitrary peptide and an MHC class II molecule.
- Keyword:
- Molecular Dynamics, Binding Free Energy, Protein, MHC, and Coarse-Grained
- Discipline:
- Science and Engineering
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- Creator:
- Ray, Sujay
- Description:
- Single molecule data and analysis code for Figure4 in the paper titled: "A rhythmically pulsing leaf-spring DNA-origami nanoengine that drives a passive follower". Follow the readme file for deiails.
- Discipline:
- Science
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- Creator:
- Yadav, Rajeev, Widom, Julia R, Chauvier, Adrien, and Walter, Nils G
- Description:
- These data were generated to study the conformational dynamic of fluoride riboswitch as an isolated RNA and in presence of RNA polymerase at different transcript lengths.
- Keyword:
- Fluoride riboswitch, smFRET, and conformational dynamics
- Citation to related publication:
- Yadav, R., Widom, J.R., Chauvier, A. et al. An anionic ligand snap-locks a long-range interaction in a magnesium-folded riboswitch. Nat Commun 13, 207 (2022). https://doi.org/10.1038/s41467-021-27827-y
- Discipline:
- Science
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- Creator:
- Hou, Qian, Chatterjee, Surajit, Lund, Paul E., Suddala, Krishna C., and Walter, Nils G.
- Description:
- Bacteria live in a broad range of environmental temperatures that require adaptations of their RNA sequences to maintain function. Riboswitches are regulatory RNAs that change conformation upon binding of typical metabolite ligands to control bacterial gene expression. The paradigmatic small class-I preQ1 riboswitches from the mesophile Bacillus subtilis (Bsu) and the thermophile Thermoanaerobacter tengcongensis (Tte) adopt similar pseudoknot structures when bound to preQ1. Here, we use single-molecule detected chemical denaturation by urea to compare the thermodynamic and kinetic folding properties of the two riboswitches, and the urea-countering effects of trimethylamine N-oxide (TMAO). This data includes the experimental findings and associated analyses detailed in the research article titled "Single-molecule FRET observes opposing effects of urea and TMAO on structurally similar meso- and thermophilic riboswitch RNAs". The data consists of multiple zip files, each representing an experiment that corresponds to the key results in the publication. Each experiment includes movies, qualifying smFRET trajectories, and analysis files related to various conditions within that experimental group.
- Keyword:
- Riboswitch, Single molecule FRET, RNA folding, UV-melting, Osmolyte, Urea, and Trimethylamine N-oxide
- Citation to related publication:
- https://doi.org/10.1093/nar/gkad866
- Discipline:
- Science
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- Creator:
- Hayward, Stephen L. , Lund, Paul E., Kang, Qing, Johnson-Buck, Alexander , Tewari, Muneesh, and Walter, Nils G.
- Description:
- This work contains the experimental data and associated analysis that are described in the research publication entitled "Ultra-specific and Amplification-free Quantification of Mutant DNA by Single-molecule Kinetic Fingerprinting". This work contains multiple zip files, each of which represents one of the principal experiment groups presented in the publication. Each experiment group contains movie and analysis files corresponding to various experimental conditions related to that experiment group.
- Keyword:
- Single Molecule Fluorescence, Super-Resolution Microscopy, Nucleic Acid Hybridization, T790M Mutation, Cytosine Deamination, SiMREPS, and single molecule kinetic fingerprinting
- Citation to related publication:
- https://pubs.acs.org/doi/10.1021/jacs.8b06685
- Discipline:
- Science