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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
-
- 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
-
- 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
-
- 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
-
- 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
-
- Creator:
- Limon, Garrett C.
- Description:
- The data represents weekly output from three 60-year CAM6 model runs. The output includes state (.h0. files) and tendency (.h1. files) fields for three difference model configurations of increasing complexity. State fields include temperature, surface pressure, specific humidity, among others; while tendencies include temperature tendencies, specific humidity tendencies, as well as precipitation rates. Using the state variables at a given time step, machine learning techniques can be trained to predict the following tendency field, which can then be applied to the state variables to provide the state at the next physics time step of the model.
- Keyword:
- Machine Learning, Climate Modeling, and Physics Emulation
- Citation to related publication:
- Limon, G. C., Jablonowski, C. (2022) Probing the Skill of Random Forest Emulators for Physical Parameterizations via a Hierarchy of Simple CAM6 Configurations [Preprint]. ESSOAr. https://10.1002/essoar.10512353.1
- Discipline:
- Engineering and Science
-
- Creator:
- Limon, Garrett C.
- Description:
- The work guides the processing of CAM6 data for use in machine learning applications. We also provide workflow scripts for training both random forests and neural networks to emulate physic s schemes from the data, as well as analysis scripts written in both Python and NCL in order to process our results.
- Keyword:
- Machine Learning, Climate Modeling, and Physics Emulation
- Citation to related publication:
- Limon, G. C., Jablonowski, C. (2022) Probing the Skill of Random Forest Emulators for Physical Parameterizations via a Hierarchy of Simple CAM6 Configurations [Pre Print]. ESSOAr. https://10.1002/essoar.10512353.1
- Discipline:
- Engineering and Science
-
- Creator:
- Kim, Yongsung, Cheng, Weiqiu, Cho, Chun-Seok, Kang, Hyun Min, and Lee, Jun Hee
- Description:
- This dataset contains a typical example of Seq-Scope dataset that investigators would generate after examining the initial sequence data. If the quality of the initial Seq-Scope dataset looks great, one may decide to sequence the library much more deeply to maximize the information content. (see NovaScope tutorial at https://seqscope.github.io/NovaScope/ for more details). The spatial barcode sequences and the initial version of the sequenced cDNA library are deposited separate repository, which is described in the NovaScope documentation ( https://seqscope.github.io/NovaScope/). This data repository contains a deeper sequencing of the same library. A shallower version of sequencing, which does not have overlapping data with the current repository can be found at https://doi.org/10.5281/zenodo.10840695
- Keyword:
- Seq-Scope, Spatial Transcriptomics
- Citation to related publication:
- Yongsung Kim, Weiqiu Cheng, Chun-Seok Cho, Yongha Hwang, Yichen Si, Anna Park, Mitchell Schrank, Jer-En Hsu, Jingyue Xi, Myungjin Kim, Ellen Pedersen, Olivia I. Koues, Thomas Wilson, Goo Jun, Hyun Min Kang2, Jun Hee Lee, “Seq-Scope Protocol: Repurposing Illumina Sequencing Flow Cells for High-Resolution Spatial Transcriptomics” (submitted)
- Discipline:
- Science
-
- Creator:
- Regoli, Leonardo H.
- Description:
- The research analyzed the response of nine PNI RM3100 magnetometers to radiation doses expected during a Europa lander mission. The radiation levels are drawn from the Europa Lander Science Definition Team report ( https://europa.nasa.gov/resources/58/europa-lander-study-2016-report). The sensors were tested up to a total ionization dose (TID) level of 500 kRad.
- Keyword:
- Magnetometer, Magneto-inductive, Europa, and Radiation
- Citation to related publication:
- Regoli, L. H., Moldwin, M. B., Raines, C., Nordheim, T. A., Miller, C. A., Carts, M., and Pozzi, S. A.: Radiation tolerance of the PNI RM3100 magnetometer for a Europa lander mission, Geosci. Instrum. Method. Data Syst., 9, 499–507, https://doi.org/10.5194/gi-9-499-2020, 2020.
- Discipline:
- Science and Engineering
-
- 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
-
- Creator:
- James, David A. and Lokam, Nikhil
- Description:
- The object of this project is to provide researchers and students with a tool to allow them to develop an intuitive understanding of singular vectors and singular values. 2x2 matrices A with real entries map circles to ellipses; in particular, unit circles centered at the origin to ellipses centered at the origin. It is known that the points on the ellipse farthest from the origin correspond to the singular vectors of A. Users can use the GUI to enter matrices of their choice and explore to visually self-determine the singular vectors/values.
- Keyword:
- SVD, Singular Value Decomposition, Singular Vector, Singular Value, and Matrix
- Discipline:
- Science and Engineering
-
- Creator:
- Tye, Alexander R, Niemi, Nathan A, Safarov, Rafig T, Kadirov, Fakhraddin A, Babayev, Gulam R
- Description:
- The dataset contains U-Pb radiometric ages of zircon grains from sedimentary rocks and modern river sands from the Caucasus region of western Asia. The data were collected as part of a research project investigating the effects of continental collision in the Caucasus region on regional erosion and sedimentary systems. The data are presented using the standard quantities reported for zircon U-Pb age analyses at the University of Arizona Laserchron Center.
- Keyword:
- detrital zircon, provenance, and U-Pb
- Citation to related publication:
- Tye, A. R., Niemi, N. A., Safarov, R. T., Kadirov, F. A., & Babayev, G. R. (2021). Sedimentary response to a collision orogeny recorded in detrital zircon provenance of Greater Caucasus foreland basin sediments. Basin Research, 33(2), 933–967. https://doi.org/10.1111/bre.12499
- Discipline:
- Science
-
- Creator:
- Wilson Mantilla, Jeffrey A.
- Description:
- Specimen GSI/GC/DD4 is a posterior portion of the skull (comprising a partial braincase and skull roof), a partial right mandible, and right pterygoid of a snake referred to the species Sanajeh indicus. The specimen was collected from Late Cretaceous-aged sediments near the village of Dholi Dungri, Gujarat, India. The specimen is housed in Geological Survey of India Palaeontology Division, Central Region, Nagpur, India. For assistance with access, please contact Dhananjay Mohabey ( dinomohabey@yahoo.com) or Bandana Samant ( bandanabhu@gmail.com). Casts of this and other elements of Sanajeh are available at the University of Michigan Museum of Paleontology.
- Keyword:
- India snake Cretaceous Maastrichtian Gondwana paleontology
- Citation to related publication:
- Wilson, J. A., D. M. Mohabey, S. E. Peters, and J. J. Head 2010. Predation on hatchling dinosaurs by a new snake from the Late Cretaceous of India. PLoS Biology 8: 1–5. and Zaher, H., D. M. Mohabey, F. Grazziotin, and J. A. Wilson Mantilla. 2023. A Cretaceous stem snake with an ossified upper temporal bar and the origin of wide-gape feeding. Zoological Journal of the Linnean Society 197:656–697. https://doi.org/10.1093/zoolinnean/zlac001.
- Discipline:
- Science
-
- Creator:
- Wilson Mantilla, Jeffrey A.
- Description:
- Specimen GSI/GC/2903 is the 'cranial block' of the holotype of Sanajeh indicus. This scan contains part of GSI/GC/2903, the mandible, which includes a well-preserved dentary. The specimen was collected from Late Cretaceous-aged sediments near the village of Dholi Dungri, Gujarat, India. The specimen is housed in Geological Survey of India Palaeontology Division, Central Region, Nagpur, India. For assistance with access, please contact Dhananjay Mohabey ( dinomohabey@yahoo.com) or Bandana Samant ( bandanabhu@gmail.com). Casts of this and other elements of Sanajeh are available at the University of Michigan Museum of Paleontology.
- Keyword:
- India snake Cretaceous Maastrichtian Gondwana paleontology
- Citation to related publication:
- Wilson, J. A., D. M. Mohabey, S. E. Peters, and J. J. Head 2010. Predation on hatchling dinosaurs by a new snake from the Late Cretaceous of India. PLoS Biology 8: 1–5. and Zaher, H., D. M. Mohabey, F. Grazziotin, and J. A. Wilson Mantilla. 2023. A Cretaceous stem snake with an ossified upper temporal bar and the origin of wide-gape feeding. Zoological Journal of the Linnean Society 197:656–697. https://doi.org/10.1093/zoolinnean/zlac001.
- Discipline:
- Science
-
- Creator:
- Wilson Mantilla, Jeffrey A.
- Description:
- Specimen GSI/GC/2903 is the 'cranial block' of the holotype of Sanajeh indicus. The scan includes part of GSI/GC/2903, including the nearly complete braincase (a partial parietal and frontal, prootics, otooccipitals, supraoccipital, supratemporal, basioccipital, and parabasisphenoid). The specimen was collected from Late Cretaceous-aged sediments near the village of Dholi Dungri, Gujarat, India. The specimen is housed in Geological Survey of India Palaeontology Division, Central Region, Nagpur, India. For assistance with access, please contact Dhananjay Mohabey ( dinomohabey@yahoo.com) or Bandana Samant ( bandanabhu@gmail.com). Casts of this and other elements of Sanajeh are available at the University of Michigan Museum of Paleontology. The specimen was collected under the auspices of a Joint Collaborative Programme through a Memorandum of Understanding involving the Geological Survey of India (Government of India, Ministry of Mines) and the University of Michigan Museum of Paleontology.
- Keyword:
- India snake Cretaceous Maastrichtian Gondwana paleontology
- Citation to related publication:
- Wilson, J. A., D. M. Mohabey, S. E. Peters, and J. J. Head 2010. Predation on hatchling dinosaurs by a new snake from the Late Cretaceous of India. PLoS Biology 8: 1–5. and Zaher, H., D. M. Mohabey, F. Grazziotin, and J. A. Wilson Mantilla. 2023. A Cretaceous stem snake with an ossified upper temporal bar and the origin of wide-gape feeding. Zoological Journal of the Linnean Society 197:656–697. https://doi.org/10.1093/zoolinnean/zlac001.
- Discipline:
- Science
-
- Creator:
- Brasch, Jonathan M, Elipot, Shane, and Arbic, Brian
- Description:
- For Drifters, HYCOM, MITgcm: Spectra and kinetic energy files. Please see readme.txt for a description of all data and code contained here. and - Compare kinetic energies (KE) of high-resolution global ocean models estimated from rotary spectra to KE in surface drifter observations. - Near-inertial KE is closer to drifter observations in models with frequently updated wind forcing - Internal tide KE is closer to drifter observations in models with topographic wave drag
- Keyword:
- oceanography, rotary spectra, kinetic energy, sea surface velocity, and drifters
- Citation to related publication:
- Elipot, S., Lumpkin, R., Perez, R. C., Lilly, J. M., Early, J. J., & Sykulski, A. M. (2016). A global surface drifter data set at hourly resolution. Journal of Geophysical Research: Oceans, 121(5), 2937–2966. https://doi.org/10.1002/2016JC011716
- Discipline:
- Science
-
- Creator:
- Townsend, Kirk F., Clark, Marin K., and Niemi, Nathan A.
- Description:
- These datasets support the findings of Townsend et al. (in review) investigating the timing of faulting relative to changes in the orientation of the North American-Pacific plate boundary. Coeval with development of an oblique plate boundary segment (i.e. the “Big Bend” of the San Andreas fault), active shortening is inferred to have initiated at ~5 Ma in the Western Transverse Ranges (WTR). However, new low-temperature thermochronometric transects yield Miocene to Pleistocene apatite (U-Th-Sm)/He cooling ages and partially reset zircon (U-Th)/He ages. Inverse thermal modelling indicate that reverse faulting initiated as early as 10 Ma, several million years prior to our current understanding of the timing of the Big Bend. New and existing thermochronometry data delineate the WTR as the locus of rapid post-Miocene exhumation, and demonstrate that similar exhumation is not present in the broader region surrounding the Big Bend. We posit that reverse faulting is localized in the WTR because of a weak underlying lithosphere and predates the more recent geometric anomaly of the restraining bend in the transform margin.
- Keyword:
- Reverse faults, Fault initiation, Fault propagation, Low-temperature thermochronometry, Western Transverse Ranges, and San Andreas Fault
- Citation to related publication:
- Townsend, K. F., Clark, M. K., & Niemi, N. A., in review, Reverse faulting within a continental plate boundary transform system. Tectonics
- Discipline:
- Science
-
- Creator:
- Iong, Daniel, Chen, Yang, Toth, Gabor, Zou, Shasha, Pulkkinen, Tuija I., Ren, Jiaen, Camporeale, Enrico, and Gombosi, Tamas I. I.
- Description:
- In this work, we trained gradient boosted trees using XGBoost to predict the SYM-H forecasting using different combinations of solar wind and interplanetary magnetic field (IMF) parameters. Data are in csv and Python pickle formats.
- Keyword:
- SYM-H forecasting
- Citation to related publication:
- Iong, D., Y. Chen, G. Toth, S. Zou, T. I. Pulkkinen, J. Ren, E. Camporeale, and T. I. Gombosi, New Findings from Explainable SYM-H Forecasting using Gradient Boosting Machines, Space Weather,11, accepted, 2022. https://doi.org/10.1002/essoar.10508063.3
- Discipline:
- Science
-
- Creator:
- Potter, Natalie S., McLean, Alan , Bornowski, Evan C., Hopkins, Thomas, Luo, Jingyi, Wolfe, John P., Qian, Wei, and Kopelman, Raoul
- Description:
- Research data supporting, 'Flexible Synthesis Scheme and Application of AuNP Surface-Conjugatable Meta-Iodobenzylguanidine Derivatives for Enhanced Cellular Internalization', 10.1021/acsmaterialslett.3c00781, AuNP = Au nanoparticle. In 10.1021/acsmaterialslett.3c00781, we report the synthesis and application of two metaiodobenzylguanidine (MIBG) derivatives decorated on the surface of AuNPs at high molar ratios; greatly enhanced cellular uptake is observed across neuroblastoma (NB), HeLa, and HEK cell lines. This dataset consists of synthetic NMR and mass spec data for the small molecules and their intermediates, dark-field microscopy data, inductively-coupled plasma mass spectrometry data, and raw data for characterizing the AuNPs (TEM, DLS, zeta potential).
- Keyword:
- chemistry, MIBG, nanoparticle, AuNP, synthesis, ICP-MS
- Citation to related publication:
- Flexible Synthesis Scheme and Application of AuNP Surface-Conjugatable Metaiodobenzylguanidine Derivatives for Enhanced Cellular Internalization Natalie S. Potter, Alan McLean, Evan C. Bornowski, Thomas Hopkins, Jingyi Luo, John P. Wolfe, Wei Qian, and Raoul Kopelman ACS Materials Letters Article ASAP DOI: 10.1021/acsmaterialslett.3c00781
- Discipline:
- Science
-
- Creator:
- Umaña, Maria, Swenson, Nathan G, and Arellano, Gabriel
- Description:
- Identifying the functional traits that enable recovery after extreme events is necessary for assessing forest persistence and functioning, yet this is a difficult task because the traits mediating the responses to disturbance may vary depending on the disturbance type and over time. This study investigates the effects of traits on tree growth –for short and longer terms– in response to two vastly different extreme climatic events, droughts, and hurricanes, in a Puerto Rican forest.
- Keyword:
- Tropical tree, relative growth rates , and Puerto Rico
- Citation to related publication:
- Umaña, M. N. In review. The interplay of drought and hurricanes on tree recovery: insights from dynamic and weak functional responses. Forthcoming and Umana, M. (2023). Functional trait data across an elevational gradient of six tree species in El Yunque National Park, Puerto Rico in 2015 [Data set], University of Michigan - Deep Blue Data. https://doi.org/10.7302/7962-4t98
- Discipline:
- Science