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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
- 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:
- Science and Engineering
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- Creator:
- Yoshida, Sei and Swanson, Joel A
- Description:
- The rapid activation of the mechanistic target of rapamycin complex-1 (mTORC1) by growth factors is increased by extracellular amino acids through yet-undefined mechanisms of amino acid transfer into endolysosomes. Because the endocytic process of macropinocytosis concentrates extracellular solutes into endolysosomes and is increased in cells stimulated by growth factors or tumor-promoting phorbol esters, we analyzed its role in amino acid–dependent activation of mTORC1. Here, we show that growth factor-dependent activation of mTORC1 by amino acids, but not glucose, requires macropinocytosis. In murine bone marrow–derived macrophages and murine embryonic fibroblasts stimulated with their cognate growth factors or with phorbol myristate acetate, activation of mTORC1 required an Akt-independent vesicular pathway of amino acid delivery into endolysosomes, mediated by the actin cytoskeleton. Macropinocytosis delivered small, fluorescent fluid-phase solutes into endolysosomes sufficiently fast to explain growth factor–mediated signaling by amino acids. Therefore, the amino acid–laden macropinosome is an essential and discrete unit of growth factor receptor signaling to mTORC1
- Keyword:
- growth factor signaling, Macropinosomes, and mTORC1
- Citation to related publication:
- Sei Yoshida, Regina Pacitto, Yao Yao, Ken Inoki, Joel A. Swanson; Growth factor signaling to mTORC1 by amino acid–laden macropinosomes. J Cell Biol 12 October 2015; 211 (1): 159–172. https://doi.org/10.1083/jcb.201504097
- Discipline:
- Health Sciences
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- Creator:
- Okullo, Dolorence, Yan, Xiang (Jacob), Data Driven Detroit, Veinot, Tiffany C., Gomez-Lopez, Iris N., and Goodspeed, Robert
- Description:
- The food environment is: 1) The physical presence of food that affects a person’s diet; 2) A person’s proximity to food store locations; 3) The distribution of food stores, food service, and any physical entity by which food may be obtained; or 4) A connected system that allows access to food. (Source: https://www.cdc.gov/healthyplaces/healthtopics/healthyfood/general.htm) Data included here concern: 1) Food access; and 2) Liquor access. Spatial Coverage for most data: 10-county Detroit-Warren-Ann Arbor Combined Statistical Area, Michigan, USA. See exception for grocery store data below.
- Keyword:
- Food Deserts, Census tract level, Full-Line Grocery Stores, Modified Retail Food Environment Index (MRFEI), Farmer’s Markets, Spatial Measures, and Fast Food Establishments
- Discipline:
- Social Sciences, Health Sciences, and Other
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- Creator:
- Meurer, William
- Description:
- Full analytical dataset with labels in SPSS
- Keyword:
- Diagnostic testing
- Discipline:
- Health Sciences
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- Creator:
- Yang, Bing and Wittkopp, Patricia J
- Description:
- Datafiles and code described in accompanying MS, currently in review
- Keyword:
- regulatory network evolution
- Discipline:
- Science
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- Creator:
- Figueroa, C. Alberto
- Description:
- Magnetic resonance angiography (MRA) of the aorta of a 30 yo healthy volunteer, segmented and discretized using the software CRIMSON ( www.crimson.software). Additionally, models corresponding to virtually-aged aortic geometries at ages: 40, 60, and 75.
- Keyword:
- Pulse Wave Velocity, Blood flow modeling, Hypertension, and Aging
- Citation to related publication:
- Cuomo F, Roccabianca S, Dillon-Murphy D, Xiao N, Humphrey JD, Figueroa CA (2017) Effects of age-associated regional changes in aortic stiffness on human hemodynamics revealed by computational modeling. PLoS ONE 12(3): e0173177. https://doi.org/10.1371/journal.pone.0173177
- Discipline:
- Engineering
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- Creator:
- Tsai, Grace and Kuipers, Benjamin
- Description:
- ******Michigan Indoor Corridor 2012 Dataset****** This dataset is made available for research purpose only. Please contact Grace Tsai( gstsai@umich.edu) for any questions or comments. This dataset was used to produce the results in our IROS 2012 paper. If you use the data, please cite the following reference in your publications related to this work: Grace Tsai and Benjamin Kuipers Dynamic Visual Understanding of the Local Environment for an Indoor Navigating Robot International Conference on Intelligent Robots and Systems (IROS'12) October 2012 The dataset contains 4 video sequences acquired with camera mounted on a wheeled vehicle. The camera was set-up so that there was zero tilt and roll angle with respect to the ground. The camera has a fixed height (0.47 m) with the ground throughout the video. The intrinsic parameters of the cameras are: Focal length fc = [ 1389.182714 1394.598277 ] Principal point cc = [ 672.605430 387.235803 ] The distortion of the camera has been corrected. For each video sequences, an estimated camera pose in each frame of the video is provided in the file pose.txt. Each line in the file looks like: <frame index> <x (pose)> <y (pose)> <theta (pose)> Note the camera poses provided here are estimated by using an occupancy grid mapping algorithm with a laser range finder to obtain the robot pose. The dataset provides a ground truth labeling for all the pixels every 10 frames for each video. The labels of each frame is stored as a 2D matrix in a .mat file. The filename of each .mat file corresponds to the image frame. The labels can be interpreted as followed: -2 -> ceiling plane -1 -> ground plane >0 -> walls The labels of the walls are illustrated in a .pdf figure. Note the figure is only a illustration graph, not an actual floor plan.
- Keyword:
- Robotics and Computer vision
- Citation to related publication:
- Grace Tsai and Benjamin Kuipers "Dynamic Visual Understanding of the Local Environment for an Indoor Navigating Robot" International Conference on Intelligent Robots and Systems (IROS'12) October 2012 https://doi.org/10.1109/IROS.2012.6385735
- Discipline:
- Engineering
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- Creator:
- Shtull-Leber, Eytan
- Description:
- We present the SAS code used to conduct the data manipulation and analysis for our research on pre-hospital midazolam use before and after RAMPART.
- Keyword:
- emergency medical services, knowledge translation, status epilepticus, benzodiazepines, midazolam, EMS, and Seizure
- Citation to related publication:
- Shtull-Leber E, Silbergleit R, Meurer WJ (2017) Pre-hospital midazolam for benzodiazepine-treated seizures before and after the Rapid Anticonvulsant Medication Prior to Arrival Trial: A national observational cohort study. PLoS ONE 12(3): e0173539. https://doi.org/10.1371/journal.pone.0173539
- Discipline:
- Health Sciences
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- Creator:
- Wellman, Michael P.
- Description:
- For each game: - file in JSON format with raw payoff data - text file with game-theoretic analysis results
- Discipline:
- Social Sciences
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- Creator:
- Reference USA, City of Detroit, ESRI, Data Driven Detroit, and Veinot, Tiffany C.
- Description:
- Active living resources include spaces and organizations that facilitate physical activity, including 1) park land, 2) recreation areas (including parks, golf courses, amusement parks, beaches and other recreational landmarks); and 3) recreation centers (including gyms, dancing instruction, martial arts instruction, bowling centers, yoga instruction, sports clubs, fitness programs, golf course, pilates instruction, personal trainers, swimming pools, skating rinks, etc.) Coverage for all data: 10-county Detroit-Warren-Ann Arbor Combined Statistical Area.
- Keyword:
- Recreation Areas, Park Land, Census tract level, Metropolitan Detroit, Spatial Measures, Recreation Centers, and Michigan
- Discipline:
- Health Sciences, Social Sciences, and Other