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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
- Citation to related publication:
- Anna J Simon, Vyas Ramasubramani, Jens Glaser, Arti Pothukuchy, Jillian Gerberich, Janelle Leggere, Barrett R Morrow, Jimmy Golihar, Cheulhee Jung, Sharon C Glotzer, David W Taylor, Andrew D Ellington,"Supercharging enables organized assembly of synthetic biomolecules," bioRxiv 323261; doi: https://doi.org/10.1101/323261
- Discipline:
- Engineering and Science
- Title:
- Simulation Data associated with the paper: Supercharging enables organized assembly of synthetic biomolecules
-
- Creator:
- Isaacoff, Benjamin P., Li, Yilai, Lee, Stephen A., and Biteen, Julie S.
- Description:
- This is the experimental data referenced in our manuscript entitled “SMALL-LABS: An algorithm for measuring single molecule intensity and position in the presence of obscuring backgrounds .” These live-cell single-molecule imaging movies were used as a test of the SMALL-LABS single-molecule image analysis algorithm. The dataset comprises two movies; each one is provided both as a .tif stack and as an .avi file. The movie called “low_bg” has a standard low background, and the movie called “high_bg” includes a high fluorescent background produced by an external 488-nm laser.
- Keyword:
- single-molecule, microscopy, image analysis, mirobiology, and bacteria
- Citation to related publication:
- B.P. Isaacoff, Y. Li, S.A. Lee, J.S. Biteen, "SMALL-LABS: Measuring Single-Molecule Intensity and Position in Obscuring Backgrounds." Biophysical Journal, 975-982, 116, 2019. DOI: 10.1016/j.bpj.2019.02.006
- Discipline:
- Engineering and Science
- Title:
- Dataset of live-cell movies of single PolC-PAmCherry molecules in Bacillus subtilis cells with high and low fluorescent backgrounds.
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- Creator:
- Mirshams Shahshahani, Payam
- Description:
- Investigating minimum human reaction times is often confounded by the motivation, training, and state of arousal of the subjects. We used the reaction times of athletes competing in the shorter sprint events in the Athletics competitions in recent Olympics (2004-2016) to determine minimum human reaction times because there's little question as to their motivation, training, or state of arousal. The reaction times of sprinters however are only available on the IAAF web page for each individual heat, in each event, at each Olympic. Therefore we compiled all these data into two separate excel sheets which can be used for further analyses.
- Keyword:
- minimum reaction time, sprinter, Olympics, Athletics, sex difference, starting block, and false start
- Citation to related publication:
- Mirshams Shahshahani P, Lipps DB, Galecki AT, Ashton-Miller JA (2018) On the apparent decrease in Olympic sprinter reaction times. PLoS ONE 13(6): e0198633. https://doi.org/10.1371/journal.pone.0198633
- Discipline:
- Engineering, Science, General Information Sources, Health Sciences, and Other
- Title:
- Downloaded IAAF Sprint Results in all Heats for 2004 - 2016 Olympics for both Men and Women
-
- Creator:
- Nguyen, Thanh H., Wright, Mason, Wellman, Michael P., and Singh, Satinder
- Description:
- In this work , we study the problem of allocating limited security countermeasures to protect network data from cyber-attacks, for scenarios modeled by Bayesian attack graphs. We consider multi-stage interactions between a network administrator and cybercriminals, formulated as a security game. We propose parameterized heuristic strategies for the attacker and defender and provide detailed analysis of their time complexity. Our heuristics exploit the topological structure of attack graphs and employ sampling methods to overcome the computational complexity in predicting opponent actions. Due to the complexity of the game, we employ a simulation-based approach and perform empirical game analysis over an enumerated set of heuristic strategies. Finally, we conduct experiments in various game settings to evaluate the performance of our heuristics in defending networks, in a manner that is robust to uncertainty about the security environment.
- Keyword:
- Empirical Game-Theoretic Analysis, Multi-stage Security Games, Attack Graph, Game Theory, and Moving Target Defense
- Citation to related publication:
- Nguyen, T. H., Wright, M., Wellman, M. P., & Singh, S. (2017). Multi-stage attack graph security games: Heuristic strategies, with empirical game-theoretic analysis. In MTD 2017 - Proceedings of the 2017 Workshop on Moving Target Defense, co-located with CCS 2017 (Vol. 2017-January, pp. 87-97). Association for Computing Machinery, Inc. https://doi.org/10.1145/3140549.3140562
- Discipline:
- Engineering and Science
- Title:
- Multi-Stage Attack Graph Security Games: Heuristic Strategies, with Empirical Game-Theoretic Analysis --- Dataset
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- Creator:
- Gliske, Stephen V and Stacey, William C
- Description:
- This data is part of a large program to translate detection and interpretation of HFOs into clinical use. A zip file is included which contains hfo detections, metadata, and Matlab scripts. The matlab scripts analyze this input data and produce figures as in the referenced paper (note: the blind source separation method is stochastic, and so the figures may not be exactly the same). A file "README.txt" provides more detail about each individual file within the zip file.
- Keyword:
- hfo, high frequency oscillation, ripple, fast ripple, blind source separation, non-negative matrix factorization, and temporal variability
- Citation to related publication:
- Stephen V. Gliske, Zachary T. Irwin, Cynthia Chestek, Garnett L. Hegeman, Benjamin Brinkmann, Oren Sagher, Hugh J. L. Garton, Greg A. Worrell, William C. Stacey. "Variability in the location of High Frequency Oscillations during prolonged intracranial EEG recordings." Nature Communications. https://doi.org/10.1038/s41467-018-04549-2
- Discipline:
- Engineering, Science, and Health Sciences
- Title:
- Supporting data and scripts for the paper "Variability in the location of High Frequency Oscillations during prolonged intracranial EEG recordings"
-
- Creator:
- Mathews, Elizabeth and Verhoff, Frank
- Description:
- Each pdf is an electronic version of the paper output for each experiment. Each text file is the electronic version of the data on the computer cards for each experiment. These text files are directly readable by Excel. Once in Excel, the data can be manipulated as desired. Additional information is in the theses.
- Keyword:
- Two Liquid Phase Processes, Droplet Size and Concentration, Population Balances, and Dispersed Phase Mixing
- Citation to related publication:
- Ross, S. L. (1971). Measurements and models of the dispersed phase mixing process (Doctoral dissertation). Retrieved from http://hdl.handle.net/2027.42/136886 Verhoff, F. H. (1969). A study of the bivariate analysis of dispersed phase mixing (Doctoral dissertation). Retrieved from http://hdl.handle.net/2027.42/137651
- Discipline:
- Engineering and Science
- Title:
- Computer Data from Ross Thesis
-
- Creator:
- Malik, Hafiz and Khan, Muhammad Khurran, King Saud University
- Description:
- Details of the microphone used for data collection, acoustic environment in which data was collected, and naming convention used are provided here. 1 - Microphones Used: The microphones used to collect this dataset belong to 7 different trademarks. Table (1) illustrates the number of used Mics of different trademarks and models. Table 1: Trademarks and models of Mics Mic Trademark Mic Model # of Mics Shure SM-58 3 Electro-Voice RE-20 2 Sennheiser MD-421 3 AKG C 451 2 AKG C 3000 B 2 Neumann KM184 2 Coles 4038 2 The t.bone MB88U 6 Total 22 2- Environment Description: A brief description of the 6 environments in which the dataset was collected is presented here: (i) Soundproof room: a small room (nearly 1.5m × 1.5m × 2m), which is closed and completely isolated. With an exception of a small window in the front side of the room which is made of glass, all the walls of the room are made of wood and covered by a layer of sponge from the inner side, and the floor is covered by carpet. (ii) Class room: standard class room (6m × 5m × 3m). (iii) Lab: small lab (4m × 4m × 3m). All the walls are made of glasses and the floor is covered by carpet. The lab contains 9 computers. (iv) Stairs: is in the second floor. The place of recording is 3m × 5m (v) Parking: is the college parking. (vi) Garden: is an open space outside the buildings. 3- Naming Convention: This set of rules were followed as a naming convention to give each file in the dataset a unique name: (i) The file name is 19 characters long, and consists of 5 sections separated by underscores. (ii) The first section is of 3 characters indicates the Microphone trademark. (iii) The second section of 4 characters indicates the microphone model as in table (2). (iv) The third section of 2 characters indicates a specific microphone within a set of microphones of the same trademark and model, since we have more than one microphone of the same trademark and model. (v) The fourth section of 2 characters indicates the environment, where Soundproof room --> 01 Class room --> 02 Lab --> 03 Stairs --> 04 Parking --> 05 Garden --> 06 (vi) The fifth section of 2 characters indicates the language, where Arabic --> 01 English --> 02 Chinese --> 03 Indonesian --> 04 (vii) The sixth section of 2 characters indicates the speaker. Table 2: Microphones Naming Criteria Original Mic Trademark and model --> Naming Convenient Shure SM-58 --> SHU_0058 Electro-Voice RE-20 --> ELE_0020 Sennheiser MD-421 --> SEN_0421 AKG C 451 --> AKG_0451 AKG C 3000 B --> AKG_3000 Neumann KM184 --> NEU_0184 Coles 4038 --> COL_4038 The t.bone MB88U --> TBO_0088 For example: SEN_0421_02_01_02_03 is an English file recorded by speaker number 3 in the soundproof room using microphone number 2 of Sennheiser MD-421
- Keyword:
- audio forensic, multimedia forensics, microphone identification, tamper detection, splicing detection, and codec identification
- Citation to related publication:
- http://dx.doi.org/10.1080/00450618.2017.1296186
- Discipline:
- Government, Politics and Law, Engineering, and Science
- Title:
- The KSU-UMD Dataset for Benchmarking for Audio Forensic Algorithms
-
- 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
- Citation to related publication:
- M. Huang, W. Huang, F. Wen, R. G. Larson. J. Comput. Chem. 2017, 38, 2007–2019. https://doi.org/10.1002/jcc.24845
- Discipline:
- Engineering and Science
- Title:
- Simulation Parameters used in the Study titled "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"
-
- Creator:
- Stoev, Stilian and Hu, Weifeng
- Description:
- Many data sets come as point patterns of the form (longitude, latitude, time, magnitude). The examples of data sets in this format includes tornado events, origins/destination of internet flows, earthquakes, terrorist attacks and etc. It is difficult to visualize the data with simple plotting. This research project studies and implements non-parametric kernel smoothing in Python as a way of visualizing the intensity of point patterns in space and time. A two-dimensional grid M with size mx, my is used to store the calculation result for the kernel smoothing of each grid points. The heat-map in Python then uses the grid to plot the resulting images on a map where the resolution is determined by mx and my. The resulting images also depend on a spatial and a temporal smoothing parameters, which control the resolution (smoothness) of the figure. The Python code is applied to visualize over 56,000 tornado landings in the continental U.S. from the period 1950 - 2014. The magnitudes of the tornado are based on Fujita scale.
- Citation to related publication:
- Discipline:
- Engineering and Science
- Title:
- Statistics and Visualization of Point-Patterns
-
- Creator:
- Bougher, S. W. (CLaSP Department, U. of Michigan), Roeten, K. J. (CLaSP Department, U. of Michigan), and Sharrar, R. (Astronomy Department, U. of Michigan)
- 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 the first 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 and 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). Nine reference measurement intervals during this global dust storm (1-June through 30-August 2018) are selected for detailed study (Elrod et al. 2019). The Mars conditions for these 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. The M-GITM datacubes used to extract the density, temperature and neutral winds, along the trajectory of each orbit path between 140 and 240 km, are provided in this Deep Blue Data archive. README files are provided for each datacube, detailing the contents of each file. A general README file is also provided that summarizes the inputs and outputs of the M-GITM code simulations for this study.
- Keyword:
- Mars, MAVEN Spacecraft, Mars Thermosphere, and Mars Global Dust Storm of 2018
- 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. Jain, S. K., S. W. Bougher, J. Deighan, N. M. Schneider, F. Gonzalez-Galindo, A. I. F. Stewart, R. Sharrar, D. Kass, J. Murphy, and D. Pawlowski, Martian Thermospheric Warming Associated with the Planet Encircling Dust Storm Event of 2018, Geophys. Res. Lett., submitted (2019).
- Discipline:
- Engineering and Science
- Title:
- Mars Thermospheric Responses to a Global Dust Storm (PEDE-2018): Mars Global Ionosphere-Thermosphere Model (M-GITM) Simulated Datasets for Comparison to MAVEN Spacecraft Measurements