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- Creator:
- Elvati, Paolo, Luyet, Chloe, Wang, Yichun, Liu, Changjiang, VanEpps, J. Scott, Kotov, Nicholas A., and Violi, Angela
- Description:
- Amyloid nanofibers are abundant in microorganisms and are integral components of many biofilms, serving various purposes, from virulent to structural. Nonetheless, the precise characterization of bacterial amyloid nanofibers has been elusive, with incomplete and contradicting results. The present work focuses on the molecular details and characteristics of PSMa1-derived functional amyloids present in Staphylococcus aureus biofilms, using a combination of computational and experimental techniques, to develop a model that can aid the design of compounds to control amyloid formation. Results from molecular dynamics simulations, guided and supported by spectroscopy and microscopy, show that PSMa1 amyloid nanofibers present a helical structure formed by two protofilaments, have an average diameter of about 12 nm, and adopt a left-handed helicity with a periodicity of approximately 72 nm. The chirality of the self-assembled nanofibers, an intrinsic geometric property of its constituent peptides, is central to determining the fibers' lateral growth.
- Keyword:
- molecular self-assembly, computational nanotechnology, nanobiotechnology, and structural properties
- Citation to related publication:
- Paolo Elvati, Chloe Luyet, Yichun Wang, Changjiang Liu, J. Scott VanEpps, Nicholas A. Kotov, and Angela Violi ACS Applied Nano Materials 2023 6 (8), 6594-6604 DOI: 10.1021/acsanm.3c00174
- Discipline:
- Engineering and Science
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- Creator:
- Geng, Yina, Van Anders, Greg, and Glotzer, Sharon C.
- Description:
- The data are the 13 target structures used in developing our model for predicting colloidal crystal structures from the geometries of particular shapes. The target structures are: simple cubic (SC), body-centered cubic (BCC), face-centered cubic (FCC), simple chiral cubic (SCC), hexagonal (HEX-1-0.6), diamond (D), graphite (G), honeycomb (H), body-centered tetragonal (BCT-1-1-2.4), high-pressure Lithium (Li), Manganese (beta-Mn), Uranium (beta-U), Tungsten (beta-W). At least nine simulations were run on each of the target structures. All of the data are formatted as .pos files.
- Keyword:
- Inverse Design and Machine Learning
- Discipline:
- Science
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- Creator:
- Sosa Alfaro, Victor, Palomino, Hannah, Liu, Sophia, Lemuh Njimoh, Cybele, and Lehnert, Nicolai
- Description:
- Pharmaceutical synthesis has been a driving force behind advancements in the field of biocatalysis. In this paper, we report the further optimization of the heme protein YfeX for regio- and stereoselective carbene transfer reactions using mutagenesis to explore the role of important amino acids in the active site for catalysis. In this way, we identified YfeX variants that are efficient and selective carbene transferases towards primary and secondary amines, olefins, and indoles. Molecular Dynamic simulations reveal that mutations within the secondary coordination sphere induce distinct alterations in the conformation and electrostatic properties within the active site. These changes, in turn, affect substrate positioning both within the active site and at its entrance, which explains the distinct and sometimes surprising variations in selectivity observed experimentally between select YfeX variants. Our results show that the I230A single variant identified here is one of the most active N-H insertion catalysts known, producing >90% yields in only 1 hour (typical reaction times in the literature are 8 – 24 hours). On the other hand, the R232A variant catalyzes the C-H insertion of unprotected indole in 21% yield. The capacity to selectively act on unprotected indole offers a cost-effective, environmentally-friendly approach for late-stage functionalization of indoles and similar precursors in pharmaceuticals. In addition, YfeX is an efficient and fast biocatalyst that shows no structural degradation or heme loss during turnover, underscoring YfeX’s robustness as a viable biocatalyst for both industrial and academic applications.
- Keyword:
- Biocatalysis, Heme proteins, Carbene transfer reactions, Peroxidases , N-H insertion, Cyclopropanation, and Molecular dynamics
- Citation to related publication:
- Sosa Alfaro, Victor; Palomino, Hannah; Liu, Sophia; Lemuh Njimoh, Cybele; Lehnert, Nicolai, "Combined Experimental and Molecular Dynamics Approach Towards a Rational Design of the YfeX Biocatalyst for Enhanced Carbene Transferase Reactivity", Catalysis Science & Technology 2024, 14, DOI: 10.1039/D3CY01489D
- Discipline:
- Science
-
- Creator:
- Towne, Aaron, Yeh, Chi-An., Patel, Het, and Taira, Kunihiko
- Description:
- This dataset contains data from a three-dimensional large eddy simulation of Mach 0.3 flow over a NACA 0012 airfoil at Reynolds number 23,000, which features a transitional boundary layer, separation over a recirculation bubble, and a turbulent wake. The dataset contains 16,000 time-resolved snapshots of the mid-span and spanwise-averaged velocity fields. All data are stored within hdf5 files, and a Matlab script showing how the data can be read and manipulated is provided. Please see the ‘airfoilLES_README.pdf’ file for more information. We recommend using the ‘airfoilLES_example.zip’ file as an entry point to the dataset. and The dataset is part of “A database for reduced-complexity modeling of fluid flows” (see references below) and is intended to aid in the conception, training, demonstration, evaluation, and comparison of reduced-complexity models for fluid mechanics. The paper introduces the flow setup and computational methods, describes the available data, and provides an example of how these data can be used for reduced-complexity modeling. Users of these data should cite the papers listed below.
- Citation to related publication:
- Towne, A., Dawson, S., Brès, G. A., Lozano-Durán, A., Saxton-Fox, T., Parthasarthy, A., Biler, H., Jones, A. R., Yeh, C.-A., Patel, H., Taira, K. (2022). A database for reduced-complexity modeling of fluid flows. AIAA Journal 61(7): 2867-2892. and Yeh, C.-A. and Taira, K. (2019) Resolvent-analysis-based design of airfoil separation control. Journal of Fluid Mechanics, 867:572–610.
- Discipline:
- Science and Engineering
-
- Creator:
- Blesh, Jennifer
- Description:
- This dataset contains three data files used in: Blesh, J. 2017. Functional traits in cover crop mixtures: biological nitrogen fixation and multifunctionality. Journal of Applied Ecology. There are also three corresponding metadata files. The file “Ecosystem_functions_soil_species.csv” contains data organized by farm, treatment, replicate block, and species combining the fall and spring sampling time points. These data include aboveground biomass, nitrogen and carbon content, and biological nitrogen fixation for the plant species. The dataset also includes measured soil characteristics for each farm site. The file “Ecosystem_functions_soil_treatment.csv” contains data organized by farm, treatment, and replicate block for the fall and spring sampling time points combined. These data include aboveground biomass, nitrogen and carbon content, and biological nitrogen fixation aggregated by treatment. The dataset also includes measured soil characteristics for each farm site. The file “Traits_unstandardized.csv” contains individual plant trait data, a subset of which were used to calculate an index of functional diversity after they were standardized to have zero mean and unit variance. These data are organized by farm, treatment, replicate block, and species. The corresponding metadata files: “Ecosystem_functions_soil_species_metadata.csv”, “Ecosystem_functions_soil_treatment_metadata.csv”, and “Traits_unstandardized_metadata.csv” provide a detailed description of all variables in each dataset and any abbreviations used. Note: On Dec 19th 2017, the format of the files was changed to csv to aid preservation. The following information was added to the three metadata files: the name of the data file the metadata refers to, an explanation as to the meaning of blank cells in the data file, a full citation to the paper where the author describes her findings and contact information for the author.
- Keyword:
- agroecology, biological nitrogen fixation, functional diversity, and cover crop
- Citation to related publication:
- Blesh J. Functional traits in cover crop mixtures: Biological nitrogen fixation and multifunctionality. J Appl Ecol. 2018;55:38–48. https://doi.org/10.1111/1365-2664.13011
- Discipline:
- Science
-
- Creator:
- Bressler, Alison and Blesh, Jennifer
- Description:
- This dataset contains three data files and three corresponding metadata files used in Bressler, A., and J. Blesh. 2023. A grass-legume cover crop maintains nitrogen inputs and nitrous oxide fluxes from an organic agroecosystem. Ecosphere. The file “N2O_Flux.xls” contains daily nitrous oxide data organized by replicate block, treatment, and date. The file “Soil_N.xls” contains nitrate and ammonium data organized by replicate block, treatment, and date. The file “Cover_crop_corn_soil.xls” contains baseline soil fertility characteristics, cover crop and corn biomass, nitrogen and carbon content, legume BNF, and cumulative N2O content organized by replicate block and treatment. The corresponding metadata files: “N2O_Flux_metadata.xls”, “Soil_N_metadata.xls”, and “Cover_crop_corn_soil_metadata.xls” provide detailed descriptions of all variables in each data set and any abbreviations used.
- Keyword:
- cover crops, nitrous oxide, corn, biological nitrogen fixation, and legume-grass mixtures
- Citation to related publication:
- Bressler, A., and J. Blesh. 2023. A grass-legume cover crop maintains nitrogen inputs and nitrous oxide fluxes from an organic agroecosystem. Ecosphere. 14(2): e4428. https://doi.org/10.1002/ecs2.4428
- Discipline:
- Science
-
- Creator:
- Bressler, Alison and Blesh, Jennifer
- Description:
- This dataset contains three data files and three corresponding metadata files used in Bressler, A., and J. Blesh. 2022. Episodic N2O emissions following tillage of a legume-grass cover crop mixture. Biogeosciences. The file “Cover_crop_soil_N2O.xls” contains data organized by site, replicate block, and treatment for spring cover crop biomass, nitrogen and carbon content, and legume BNF; soil fertility characteristics including potentially mineralizable nitrogen, particulate organic matter stocks, concentrations, and nitrogen content; and cumulative nitrous oxide data. The file “Soil_properties.xls” contains baseline soil data organized by site and replicate block. The file “Daily_N2O.xls” contains daily nitrous oxide data organized by site, replicate block, treatment, and date. The corresponding metadata files: “Cover_crop_soil_N2O_metadata.xls”, and “Soil_properties_metadata.xls”, and “Daily_N2O_metadata.xls” provided detailed descriptions of all variables in each data set and any abbreviations used.
- Keyword:
- cover crops, legume-grass mixtures, nitrous oxide, particulate organic matter, soil organic matter.
- Citation to related publication:
- Bressler, A., and J. Blesh. 2022. Episodic N2O emissions following tillage of a legume-grass cover crop mixture. Biogeosciences.
- Discipline:
- Science
-
- Creator:
- Fu, Xun, Zhang, Bohao, Weber, Ceri J., Cooper, Kimberly L., Vasudevan, Ram, and Moore, Talia Y.
- Description:
- Tails used as inertial appendages induce body rotations of animals and robots---a phenomenon that is governed largely by the ratio of the body and tail moments of inertia. However, vertebrate tails have more degrees of freedom (e.g., number of joints, rotational axes) than most current theoretical models and robotic tails. To understand how morphology affects inertial appendage function, we developed an optimization-based approach that finds the maximally effective tail trajectory and measures error from a target trajectory. For tails of equal total length and mass, increasing the number of equal-length joints increased the complexity of maximally effective tail motions. When we optimized the relative lengths of tail bones while keeping the total tail length, mass, and number of joints the same, this optimization-based approach found that the lengths match the pattern found in the tail bones of mammals specialized for inertial maneuvering. In both experiments, adding joints enhanced the performance of the inertial appendage, but with diminishing returns, largely due to the total control effort constraint. This optimization-based simulation can compare the maximum performance of diverse inertial appendages that dynamically vary in moment of inertia in 3D space, predict inertial capabilities from skeletal data, and inform the design of robotic inertial appendages.
- Keyword:
- simulation, inertial maneuvering, caudal vertebrae, trajectory optimization, and reconfigurable appendages
- Citation to related publication:
- Xun Fu, Bohao Zhang, Ceri J. Weber, Kimberly L. Cooper, Ram Vasudevan, Talia Y. Moore. (in review) Jointed tails enhance control of three-dimensional body rotation.
- Discipline:
- Engineering and Science
-
Supporting data: Domain-agnostic predictions of nanoscale interactions in proteins and nanoparticles
- Creator:
- Saldinger, Jacob, Raymond, Matt , Elvati, Paolo, and Violi, Angela
- Description:
- The accurate and rapid prediction of generic nanoscale interactions is a challenging problem with broad applications. Much of biology functions at the nanoscale, and our ability to manipulate materials and purposefully engage biological machinery requires knowledge of nano-bio interfaces. While several protein-protein interaction models are available, they leverage protein-specific information, limiting their abstraction to other structures. Here, we present NeCLAS, a general, and rapid machine learning pipeline that predicts the location of nanoscale interactions, providing human-intelligible predictions. Two key aspects distinguish NeCLAS: coarse-grained representations, and the use of environmental features to encode the chemical neighborhood. We showcase NeCLAS with challenges for protein-protein, protein-nanoparticle and nanoparticle-nanoparticle systems, demonstrating that NeCLAS replicates computationally- and experimentally-observed interactions. NeCLAS outperforms current nanoscale prediction models, and it shows cross-domain validity, qualifying as a tool for basic research, rapid prototyping, and design of nanostructures., Software: - To reproduce all-atom molecular dynamics (MD) NAMD is required (version 2.14 or later is suggested). NAMD software and documentation can be found at https://www.ks.uiuc.edu/Research/namd/, - To reproduce coarse-grained MD simulations, LAMMPS (version 29 Sep 2021 - Update 2 or later is suggested). LAMMPS software and documentation can be found at https://www.lammps.org, - To rebuild free energy profiles, the PLUMED plugin (version 2.6) was used. PLUMED software and documentation can be found at https://www.plumed.org/ , and - To generate force matching potentials, the was used the OpenMSCG software was used. OpenMSCG software and documentation can be found at https://software.rcc.uchicago.edu/mscg/
- Keyword:
- Neural Networks, Proteins, Dimensionality Reduction, Nanoparticles, and Coarse-Graining
- Citation to related publication:
- https://www.biorxiv.org/content/10.1101/2022.08.09.503361v2
- Discipline:
- Science
-
- Creator:
- Bueno-Junior, Lezio S., Ruckstuhl, Maxwell S., Lim, Miranda M., and Watson, Brendon O.
- Description:
- Rapid eye movement sleep (REM) is believed to have a binary temporal structure with “phasic” and “tonic" microstates, characterized by motoric activity versus quiescence, respectively. However, we observed in mice that the frequency of theta activity (a marker of rodent REM) fluctuates in a non-binary fashion, with the extremes of that fluctuation correlating with phasic-type and tonic-type facial motricity. Thus, phasic and tonic REM may instead represent ends of a continuum. These cycles of brain physiology and facial movement occurred at 0.01-0.06 Hz, or infraslow frequencies, and affected cross-frequency coupling and neuronal activity in the neocortex, suggesting network functional impact. We then analyzed human data and observed that humans also demonstrate non-binary phasic/tonic microstates, with continuous 0.01-0.04 Hz respiratory rate cycles matching the incidence of eye movements. These fundamental properties of REM can yield new insights into our understanding of sleep health.
- Keyword:
- REM sleep, Infraslow fluctuations, Facial movements, Theta oscillations, and Respiration rate
- Citation to related publication:
- L. S. Bueno-Junior, M. S. Ruckstuhl, M. M. Lim, B. O. Watson, The temporal structure of REM sleep shows minute-scale fluctuations across brain and body in mice and humans. Proc. Natl. Acad. Sci. U. S. A. In press (2023).
- Discipline:
- Science