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- Creator:
- Brandt, Daniel, A. and Ridley, Aaron, J.
- Description:
- The research that produced this data focused on conducting a statistical comparison between horizontal winds modeled with GITM and those derived from the accelerometer aboard the GOCE satellite. The winds from GITM and GOCE were compared by constructing their respective probability densities under different levels of geomagnetic activity, and by distributing them as a function of geomagnetic activity, magnetic latitude, magnetic local time, day-of-the-year, and solar radio flux.
- Keyword:
- Thermosphere, GITM, GOCE, Neutral winds, and Thermospheric modeling
- 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
-
- 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:
- 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:
- 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:
- 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
-
Resources for Training Machine Learning Algorithms Using CAM6 Simple Physics Packages
User Collection- Creator:
- Limon, Garrett
- Description:
- The collection contains the code and the data used to train machine learning algorithms to emulate simplified physical parameterizations within the Community Atmosphere Model (CAM6). CAM6 is the atmospheric general circulation model (GCM) within the Community Earth System Model (CESM) framework, developed by the National Center for Atmospheric Research (NCAR). GCMs are made up of a dynamical core, responsible for the geophysical fluid flow calculations, and physical parameterization schemes, which estimate various unresolved processes. Simple physics schemes were used to train both random forests and neural networks in the interest of exploring the feasibility of machine learning techniques being used in conjunction with the dynamical core for improved efficiency of future climate and weather models. The results of the research show that various physical forcing tendencies and precipitation rates can be effectively emulated by the machine learning models.
- Keyword:
- Machine Learning, Climate Modeling, and Physics Emulators
- Discipline:
- Science and Engineering
2Works -
- Creator:
- Hall, Ryan J. and Larson, Ronald G.
- Description:
- This is data is a large assortment of over 50 1,4-polybutadiene star-linear blends that can be used for assessing and developing predictive models. The data are presented in CSV files.
- Keyword:
- polymers, rheology, star-linear polymer blends, and shear rheology
- Citation to related publication:
- Hall, R., Desai, P. S., Kang, B.-G., Huang, Q., Lee, S., Chang, T., Venerus, D. C., Mays, J., Ntetsikas, K., Polymeropoulos, G., Hadjichristidis, N., & Larson, R. G. (2019). Assessing the Range of Validity of Current Tube Models through Analysis of a Comprehensive Set of Star–Linear 1,4-Polybutadiene Polymer Blends. Macromolecules, 52(20), 7831–7846. https://doi.org/10.1021/acs.macromol.9b00642
- Discipline:
- Science and Engineering
-
- Creator:
- Thompson, Ellen P. and Ellis, Brian R.
- Description:
- Accurate prediction of physical alterations in carbonate reservoirs under dissolution is critical for development of subsurface energy technologies. The impact of mineral dissolution on flow characteristics depends on the connectivity and tortuosity of the pore network. Persistent homology is a tool from algebraic topology that describes the size and connectivity of topological features. When applied to 3D X-ray computed tomography (XCT) imagery of rock cores, it provides a novel metric of pore network heterogeneity. Prior works have demonstrated the efficacy of persistent homology in predicting flow properties in numerical simulations of flow through porous media. Its ability to combine size, spatial distribution, and connectivity information make it a promising tool for understanding reactive transport in complex pore networks, yet limited work has been done to apply persistence analysis to experimental studies on natural rocks. In this study, three limestone cores were imaged by XCT before and after acid-driven dissolution flow through experiments. Each XCT scan was analyzed using persistent homology. In all three rocks, permeability increase was driven by the growth of large, connected pore bodies. The two most homogenous samples saw an increased effect nearer to the flow inlet, suggesting emerging preferential flow paths as the reaction front progresses. The most heterogeneous sample showed an increase in along-core homogeneity during reaction. Variability of persistence showed moderate positive correlation with pore body size increase. Persistence heterogeneity analysis could be used to anticipate where greatest pore size evolution may occur in a reservoir targeted for subsurface development, improving confidence in project viability.
- Keyword:
- Carbonate dissolution, X-ray computed tomography, Porous media, Topology, and Persistent homology
- Citation to related publication:
- Thompson, E.P.; Ellis, B.R. (2023) Persistent Homology as a Heterogeneity Metric for Predicting Pore Size Change in Dissolving Carbonates. In Review.
- Discipline:
- Science and Engineering