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- Creator:
- Frydendall, Elyse K and Scott, Emily E
- Description:
- This table contains the names, molecular mass (g/mol), and SMILES structure for all compounds tested for CYP2W1 inhibition in the high throughput screen described in this chapter in the tab titled “Compound Library”. Compounds that were identified as CYP2W1 inhibitors are listed in the tab titled “CYP2W1 inhibitors.” This tab contains compound names, molecular mass (g/mol), average standard deviation, number of experiments in which a compound was classified as a hit, number of experimental replicates, hit rate, and SMILES structure.
- Keyword:
- cytochrome P450 enzyme and high throughput inhibition assay
- Discipline:
- Health Sciences
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- Creator:
- Frydendall, Elyse K and Scott, Emily E
- Description:
- The table herein consists of library compound names, vendors, catalog numbers, CAS numbers, molecular weights, PUBCHEM ID, cLogP, rotatable bonds, total polar surface area, IUPAC name, SMILES strings, notes on stability and absorbance limits, as well as Kd and ∆Amax values for CYP2A6, CYP2D6, and CYP8B1.
- Keyword:
- cytochrome P450 enzyme, high throughput screen, and cytochrome P450 ligands
- Citation to related publication:
- Frydendall, E.K. and E. E. Scott (2024). "Development of a high throughput cytochrome P450-ligand binding assay." J Biol Chem: 107799.
- Discipline:
- Health Sciences
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- Creator:
- Frydendall, Elyse K and Scott, Emily E
- Description:
- This table contains the dissociation constants, maximum changes in absorbance, and ratio of dissociation constant to maximum change in absorbance as calculated for compounds from the a library of 104 azoles. Compounds that did not result in a spectral shift are denoted with dashes. Properties of each azole is also included such as CAS, ClogP, number of rotatable bonds, TPSA (Å2), IUPAC name, and SMILES structure.
- Keyword:
- cytochrome P450 enzyme and high throughput binding assay
- Citation to related publication:
- Frydendall, E. K. and E. E. Scott (2024). "Development of a high throughput cytochrome P450-ligand binding assay." J Biol Chem: 107799.
- Discipline:
- Health Sciences
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- Creator:
- Phillips, Chrystian D, DeFazio, R. Anthony, and Moenter, Suzanne M.
- Description:
- Supplemental tables containing the statistical analysis for the manuscript "Sex and time of day alter the interactions between hypothalamic glia and the neural circuits controlling reproduction"
- Discipline:
- Science
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- Creator:
- Heath, Jeffrey
- Description:
- First of three works from 2024 containing tales, ethnohistory, and songs in Jalkunan language of Burkina Faso. This work contains recordings from speakers in the old quartier of Blédougou. Speakers all have family name Traoré. First names of speakers are Adama, Chiaka, Orissa, Issa, Lamissa, Lasso, Naminata, and Sali (speaker is indicated in filename). Archived here for listening and for future research by anyone. See the readme file for inventory of files.
- Keyword:
- Jalkunan language
- Discipline:
- Humanities
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- Creator:
- Heath, Jeffrey
- Description:
- Third of three works from 2024 containing tales, ethnohistory, and songs in Jalkunan language of Burkina Faso. This work contains recordings from speakers in the carrefour area of Blédougou. Speakers all have family name Traoré. First names of speakers are Chiata, Jeanzourou, Juma, Lomakono, N'golo, and Yaya Kinzène (speaker is indicated in filename). Archived here for listening and for future research by anyone. See the readme file for inventory of files.
- Keyword:
- Jalkunan language
- Discipline:
- Humanities
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- Creator:
- Heath, Jeffrey
- Description:
- Second of three works from 2024 containing tales, ethnohistory, and songs in Jalkunan language of Burkina Faso. This work contains recordings from speakers in Kokoro quartier (or village). Speakers have family name Traoré or Ouattara. They are Traoré Juma, Traoré Lasso, and Ouattara Dousou (speaker is indicated in filename). See readme file for inventory. Archived here for listening and for future research by anyone.
- Keyword:
- Jalkunan language
- Discipline:
- Humanities
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- Creator:
- Raymond, Matt, Elvati, Paolo, Saldinger, Jacob C, Lin, Jonathan, Shi, Xuetao, and Violi, Angela
- Description:
- Nanoparticles (NPs) formed in nonthermal plasmas (NTPs) can have unique properties and applications. However, modeling their growth in these environments presents significant challenges due to the non-equilibrium nature of NTPs, making them computationally expensive to describe. In this work, we address the challenges associated with accelerating the estimation of parameters needed for these models. Specifically, we explore how different machine learning models can be tailored to improve prediction outcomes. We apply these methods to reactive classical molecular dynamics data, which capture the processes associated with colliding silane fragments in NTPs. These reactions exemplify processes where qualitative trends are clear, but their quantification is challenging, hard to generalize, and requires time-consuming simulations. Our results demonstrate that good prediction performance can be achieved when appropriate loss functions are implemented and correct invariances are imposed. While the diversity of molecules used in the training set is critical for accurate prediction, our findings indicate that only a fraction (15-25%) of the energy and temperature sampling is required to achieve high levels of accuracy. This suggests a substantial reduction in computational effort is possible for similar systems.
- Keyword:
- machine learning, molecular dynamics, nanoparticle, nonthermal plasma, silane, and sticking coefficient
- Citation to related publication:
- Raymond, M., Elvati, P., Saldinger, J. C., Lin, J., Shi, X., & Violi, A. (2025). Machine learning models for Si nanoparticle growth in nonthermal plasma. Plasma Sources Science and Technology. https://doi.org/10.1088/1361-6595/adbae1 and https://arxiv.org/abs/2501.00003
- Discipline:
- Science
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- Creator:
- Jean Nemzek and Chris Fry
- Description:
- After an initial acclimation period at standard temperatures, mice were randomly placed in static cages (3-5 mice/cage) in specialized climate chambers (Powerscientific, Pipersville, PA). Chamber temperatures were set to either 22°C or 30°C with relative humidity set to 30%. After 7 days, groups of mice (n=10/group) were euthanized without further manipulations to establish the effects of ambient temperature on select markers of inflammation including cell counts and cytokine concentrations in plasma and peritoneal lavage fluid. Spleen cells were harvested for total counts and in vitro stimulation. Additional groups of mice exposed to either 22°C or 30°C underwent cecal ligation and puncture surgery to induce polymicrobial peritonitis, then returned to their assigned housing temperature. Survival was monitored for 7 days after surgery. In a separate cohort of mice, inflammatory responses at 6 hours after surgery were examined in the systemic (blood) and local (peritoneal lavage) compartments. the experiment was repeated with mice implanted with a thermistor to monitor body temperature over 72 hours.
- Keyword:
- sepsis, ambient temperature, and inflammation
- Citation to related publication:
- Chan G, et al. Impact of thermoneutral acclimation on a murine model of polymicrobial peritonitis. Under review.
- Discipline:
- Health Sciences
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- Creator:
- Wang, Danhao and Mi, Zetian
- Description:
- Wurtzite ferroelectrics possess transformative potential for next-generation microelectronics. A comprehensive understanding of their ferroelectric properties and domain energetics is crucial for tailoring their ferroelectric characteristics and exploiting their functional properties in practical devices. Despite burgeoning interest, the exact configurations, and electronic structures of domain walls in wurtzite ferroelectrics remain elusive. In this work, we elucidate the atomic configurations and electronic properties of electric-field-induced domain walls in ferroelectric ScGaN. By combining transmission electron microscopy and theoretical calculations, a novel charged domain wall with a buckled two-dimensional hexagonal phase is revealed. Density functional theory calculations confirm that such domain wall structures further give rise to unprecedented mid-gap states within the forbidden band. Quantitative analysis unveils a universal charge-compensation mechanism stabilizing antipolar domain walls in ferroelectric materials, wherein the polarization discontinuity at the 180º domain wall is compensated by the unbonded valence electrons. Furthermore, the reconfigurable conductivity of these domain walls is experimentally demonstrated, showcasing their potential for ultra-scaled device applications. Our findings represent a pivotal advancement in understanding the structural and electronic properties of wurtzite ferroelectric domain walls and lay the groundwork for fundamental physics studies and device applications.
- Keyword:
- Charged domain walls, Scanning transmission electron microscopy, and Density functional theory calculations
- Discipline:
- Science