gebhart/patrepeval huggingface dataset:
Molecular mechanism of the skin permeation enhancing effect of ethanol: a molecular dynamics study (2020)

Ethanol is widely used in various pharmaceutical and cosmetic formulations in order to enhance skin penetration of active ingredients. While it is well known that ethanol partitions into the skin and enhances the permeation of both polar and nonpolar molecules, the exact mechanisms by which it enhances skin permeability are not fully understood. Several mechanisms have been proposed including lipid extraction from the stratum corneum (SC), fluidisation of SC lipid bilayer, alteration of SC protein conformation and enhancement of the drug solubility in the SC lipids. In this study, we performed molecular dynamics (MD) simulations of SC lipid bilayers comprised of an equimolar mixture of ceramides, cholesterol and free fatty acid in the presence of aqueous mixtures of ethanol. Various unrestrained MD simulations were performed in the presence of aqueous ethanol solution at molar ratios (<i>x</i>) ranging from <i>x</i> = 0 to <i>x</i> = 1. It was found that ethanol enhances bilayer permeability by dual actions (a) extraction of the skin lipids and (b) enhancing the mobility of lipid chains. Ethanol's permeation enhancing effect arises from its superior ability to form hydrogen bonds with headgroup atoms of skin lipids. Further, the free energy of extraction of ceramides (CER) and fatty acids (FFA) from the lipid bilayer was studied using umbrella sampling simulations. The free energy of extraction of CER was found to be much higher compared to FFA for all ethanol concentrations which shows that CER are difficult to extract as compared to FFA. Finally, the permeation of benzoic acid drug molecules through the skin lipid bilayer is shown in presence of ethanol molecules. It was found that ethanol selectively targets the FFA of the skin lipid bilayer and extracts it out of the lipid bilayer within few microseconds. Further, ethanol penetrates inside the lipid layer and creates the channels from which drug molecules can easily cross the lipid layer. Our observations (both in unrestrained and umbrella sampling simulations) are consistent with the experimental findings reported in the literature. The simulation methodology could be used for design and testing of permeation enhancers (acting on skin SC lipid lamella) for topical and transdermal drug delivery applications.
CT Imaging of Hip and Shoulder Arthroplasties: Is Higher Dose Always Better? (2012)

Poster: ESSR 2012 / P-0053 / CT Imaging of Hip and Shoulder Arthroplasties: Is Higher Dose Always Better? by: N. Subhas , A. Primak, J. Polster, J. P. Schils, J. Iannotti; Cleveland, OH/US
Dynamic Contrast-Enhanced MRI Reveals Unique Blood-Brain Barrier Permeability Characteristics in the Hippocampus in the Normal Brain (2019)

We report a prospective dynamic contrast-enhanced MR imaging analysis of region-specific blood-brain barrier permeability in 5 healthy subjects. By means of standardized postprocessing and ROI sampling methods, the hippocampi revealed significantly elevated area under the dynamic contrast-enhanced curve and significantly increased blood-brain barrier permeability metrics (volume transfer constant and volume in the extravascular extracellular space) from model-based quantitation. These findings suggest unique blood-brain barrier permeability characteristics in the hippocampus, which are concordant with previous animal studies, potentially laying the groundwork for future studies assessing patient populations in which hippocampal pathology plays a role.
A critical appraisal of polymer–clay nanocomposites (2007)

The surge of interest in and scientific publications on the structure and properties of nanocomposites has made it rather difficult for the novice to comprehend the physical structure of these new materials and the relationship between their properties and those of the conventional range of composite materials. Some of the questions that arise are: How should the reinforcement volume fraction be calculated? How can the clay gallery contents be assessed? How can the ratio of intercalate to exfoliate be found? Does polymerization occur in the clay galleries? How is the crystallinity of semi-crystalline polymers affected by intercalation? What role do the mobilities of adsorbed molecules and clay platelets have? How much information can conventional X-ray diffraction offer? What is the thermodynamic driving force for intercalation and exfoliation? What is the elastic modulus of clay platelets? The growth of computer simulation techniques applied to clay materials has been rapid, with insight gained into the structure, dynamics and reactivity of polymer-clay systems. However these techniques operate on the basis of approximations, which may not be clear to the non-specialist. This critical review attempts to assess these issues from the viewpoint of traditional composites thereby embedding these new materials in a wider context to which conventional composite theory can be applied. (210 references).
Distraction Osteogenesis of Free Osteocutaneous Flap for Treatment of Severe Facial Asymmetry (2003)

Taegu, Korea From the Department of Plastic and Reconstructive Surgery, Kyungpook National University Hospital. Received for publication October 25, 2001; revised January 7, 2002. Byung Chae Cho, M.D. Department of Plastic and Reconstructive Surgery Kyungpook National University Hospital Samduk 2 ga, 50 Taegu, 700-721, Korea[email protected]
Simultaneous Source Separation Using Encoded Source Sequences (2014)

Summary We demonstrate a method for simultaneous source separation using encoded source sequences that would be enabled by firing individual sub-elements of an airgun array sequentially. Such source sequences can be chosen so that they are close to orthogonal to each other and can be separated using a coherency based approach. The separation method that uses the source sequence signatures is solved by sparse inversion. Simple synthetic examples show that the separation results of the method are comparable to the separation results using dithered sources. We outline further development of the separation technique and optimization of the source sequences that may enhance the performance of the method.
Growth of epitaxial γ-Al2O3(111) films using an oxidized Si(111) substrate (2002)

High-quality epitaxial γ-Al2O3(111) films were grown on a Si(111) substrate covered with a chemically formed 2 nm SiO2 layer using reactive ionized beam deposition. An epitaxial γ-Al2O3 layer was formed at above 800 °C, while the films showed polycrystalline below this temperature. Al2O3 films grown on an oxidized Si substrate showed a better crystalline quality, a more flat surface and a sharper interface than the films grown on a clean Si substrate. A thin SiO2 layer acts as a barrier to prevent a direct reaction of incident Al with Si substrate, the thin layer is consumed during the Al2O3 growth to yield an abrupt Al2O3/Si interface. The role of the thin oxide layer on the film growth and the chemical reactions at the interface during the initial growth of Al2O3 were investigated.
ANATOMICAL FITTING STUDIES OF A TOTAL ARTIFICIAL HEART IN HEART TRANSPLANT RECIPIENTS (1996)

Fukamachi, K.; McCarthy, P.; Vargo, R.; Massiello, A.; Chen, J-F; Byerman, B.; Kunitomo, R.; Matsuyoshi, T.; Okazaki, Y.; Kiraly, R.; Butler, K.*; Harasaki, H. Author Information
Simple Highly Modular Acyclic Amine‐Catalyzed Direct Enantioselective Addition of Ketones to Nitro‐Olefins. (2006)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
On the Reliability Function of Variable-Rate Slepian-Wolf Coding (2017)

The reliability function of variable-rate Slepian-Wolf coding is linked to the reliability function of channel coding with constant composition codes, through which computable lower and upper bounds are derived. The bounds coincide at rates close to the Slepian-Wolf limit, yielding a complete characterization of the reliability function in that rate region. It is shown that variable-rate Slepian-Wolf codes can significantly outperform fixed-rate Slepian-Wolf codes in terms of rate-error tradeoff. Variable-rate Slepian-Wolf coding with rate below the Slepian-Wolf limit is also analyzed. In sharp contrast with fixed-rate Slepian-Wolf codes for which the correct decoding probability decays to zero exponentially fast if the rate is below the Slepian-Wolf limit, the correct decoding probability of variable-rate Slepian-Wolf codes can be bounded away from zero.
Electron tomography of microstructural elements in strongly segregated block copolymers (1993)

Block copolymers are composed of long contiguous sequences (blocks) of chemically dissimilar monomer species. By themselves or in microphase-separated blends, these materials readily undergo self-organization into either disordered micelles or ordered morphologies, much in the same way as do small-molecule amphiphiles. In the strong-segregation regime, wherein only repulsive monomer interactions and periodic morphologies prevail, a copolymer can assemble into spherical or cylindrical dispersions of one block in a continuous matrix of the other or alternating lamellae. Recent efforts have also shown that an ordered bicontinuous double-diamond morphology (OBDD) exists between the cylindrical and lamellar morphologies. Ongoing studies continue to reveal the existence of other non-classical morphologies, such as the lamellar catenoid, in both pure copolymers and in blends. Attempts to elucidate the 3-D structure of these materials have relied upon computer simulation of idealized periodic surfaces and comparison between “slices” of simulated structures with projections from transmission electron microscopy (TEM).
Synthesis of N-1-oxypyrimidine 1,3-dioxolane and 1,3-oxathiolane nucleosides (2000)

Two series of 1,3-dioxolanes and 1,3-oxathiolane nucleosides containing N-1-oxypyrimidine were synthesized as potential antiviral agents.
Hydroprocessing Bio-Oil and Products Separation for Coke Production (2013)

Fast pyrolysis of biomass can be used to produce a raw bio-oil product, which can be upgraded by catalytic hydroprocessing to hydrocarbon liquid products. In this study, the upgraded products were distilled to recover light naphtha and oils and to produce a distillation residue with useful properties for coker processing and production of a renewable low-sulfur electrode carbon. For this hydroprocessing work, phase separation of the bio-oil was applied as a preparatory step to concentrate the heavier, more phenolic components, thus, generating a more amenable feedstock for residue production. Low residual oxygen content products were produced by continuous-flow catalytic hydroprocessing of the phase separated bio-oil.
The evolution of CycL, the Cyc representation language (1991)

CycL is the language in which the Cyc Knowledge Base is being encoded. This paper reviews some of the methodological considerations and the technical decisions (resulting from these considerations) that are both different from conventional thinking and that have significantly influenced the design of the language.
Texture Development during Friction Stir Welding of Magnesium Alloys (2011)

The principal features of material flow during friction stir welding (FSW) were illustrated via textural measurements in magnesium alloys. The straining state in the stir zone was demonstrated to be close to the simple-shear deformation with the shear plane/direction aligned with the local surface of the welding tool. Due to the unique nature of FSW process as well as specific character of the welding tool geometry, texture distribution in the stir zone was shown to be inherently inhomogeneous. The impact of this effect on mechanical properties is briefly considered.
Visual motion activates V5 in dyslexics (1997)

A recent functional magnetic resonance imaging (fMRI) study concluded that the motion-specific visual area V5 is not activated in dyslexic subjects. We report here opposing evidence based on whole-scalp neuromagnetic recordings. Apparent-motion stimuli elicited similar activation of V5 in both dyslexic and control subjects, with a trend for longer latencies in dyslexics. Both high- and low-contrast stimuli activated the V5 region in dyslexics. The lack of significant blood flow changes despite modified neuronal synchrony would explain the absence of fMRI signals and the presence of neuromagnetic signals in dyslexic subjects.
FAR: A 4.12μW ferro-electric auto-recovery for battery-less BSN SoCs (2017)

This paper presents a Ferro-electric Auto-Recovery (FAR) sub-system designed to support a battery-less body sensor node (BSN) system-on-chip (SoC). FAR enables this type of SoCs to recover from power loss when energy harvesting conditions are poor. It is designed to minimize the power consumption during recovery through architectural optimizations to reduce the number of required accesses to the memory and by introducing a specialized cold-boot bus that speeds-up the transfer of information to the SoC. The bus enables the integration of FAR and the SoC in a compact system-in-package (SiP) to reduce the overall system's form-factor and enable its use in BSNs. FAR has a 2KB boot-up memory to hold the programming code and a 16B backup memory to hold critical data (such as average heart rate and afib events). The proposed architecture allows recovery within a maximum of 64.8ms while consuming 4.12uW. Assuming one recovery per hour (pessimistic), FAR consumes on average 74.1pW.
Simulating serial-target antibacterial drug synergies using flux balance analysis (2015)

Abstract Flux balance analysis (FBA) is an increasingly useful approach for modeling the behavior of metabolic systems. However, standard FBA modeling of genetic knockouts can not predict drug combination synergies observed between serial metabolic targets, even though such synergies give rise to some of the most widely used antibiotic treatments. Here we extend FBA modeling to simulate responses to chemical inhibitors at varying concentrations, by diverting enzymatic flux to a waste reaction. This flux diversion yields very similar qualitative predictions to prior methods for single target activity. However, we find very different predictions for combinations, where flux diversion, which mimics the kinetics of competitive metabolic inhibitors, can explain serial target synergies between metabolic enzyme inhibitors that we confirmed in Escherichia coli cultures. FBA flux diversion opens the possibility for more accurate genome-scale predictions of drug synergies, which can be used to suggest treatments for infections and other diseases.
Microscopic derivation of domin walls (1977)

Abstract A variational calculation yields an eigenstate representing a domain wall-type solution for various quantum-mechanical spin models. Heisenberg Hamiltonians with local and exchange anisotropy, and an Ising model in a transverse field (including its critical regime) are discussed in detail. The domain walls are viewed as localized solutions of non-linear equations. The extent to which the results for the transverse field Ising model may be mapped on to a currently interesting “double well” anhurmonic lattice problem are analysed.
Effect of azacitidine (AZA) on overall survival in higher-risk myelodysplastic syndromes (MDS) without complete remission (2008)

7006 Background: A large international phase III trial (AZA-001) showed that AZA is the first MDS treatment to significantly extend overall survival (OS) compared with conventional care regimens (CCR) (Fenaux, Blood 2007;110:817). While the IWG 2000 emphasizes the importance of complete remission (CR) to extend survival (Cheson, Blood 2006;108:419), clinical validation in MDS is lacking. This analysis evaluated effects of AZA vs conventional care regimens (CCR) on 1-year survival according to IWG 2000 defined response categories in the AZA-001 study. Methods: MDS patients (pts) with FAB RAEB, RAEB-T, or CMML, and IPSS Int-2 or High risk, were included. Pts were randomized to AZA (75 mg/m2/d SC x 7d q 28d; n=179) + best supportive care (BSC: transfusions, antibiotics, and G-CSF for neutropenic infection) or to CCR (n=179). CCR + BSC included: low-dose ara-C (20 mg/m2/d x 14d q 28d), or standard chemotherapy (7+3 regimen), or BSC only. Erythropoietin was not allowed. One-year survival rates were determined for all treated pts in each arm, and for AZA subsets according to IWG-defined CR or partial remission (PR), stable disease (SD), or hematologic improvement (HI) as best response, or disease progression (DP). Results: AZA maintained a significant survival benefit vs CCR with exclusion of CR pts from the analysis (hazard ratio for OS = 0.65, 95%CI: 0.48, 0.88). The 1-year survival rates were significantly higher in AZA-treated pts than in CCR- treated pts: 68.2% vs 55.6%, respectively (p=0.015). When analyzed by IWG 2000 best response, all response categories including SD showed an OS benefit with AZA treatment: CR (96.7%), PR (85.5%), HI (96.0%), or SD (73.3%), while only 28.6% of AZA pts with DP were alive at 1 year. Conclusions: AZA is a disease-modifying agent that improves 1-year OS regardless of IWG 2000 best response. The data from this trial are the first to show that achievement of CR is not an obligate state for extended survival in higher-risk MDS. Author Disclosure Employment or Leadership Consultant or Advisory Role Stock Ownership Honoraria Research Expert Testimony Other Remuneration Pharmion Amgen, Celgene, Pharmion Pharmion Amgen, Celgene, Cephalon, Johnson & Johnson, Pharmion, Roche Pharmion
Experimental Verification with Power System Simulator (2011)

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Photographic granularity: mathematical formulation and effect of impenetrability of grains (1990)

We develop a new and general formula for the granularity of a wide class of anisotropic media (for apertures of arbitrary shape) that exactly accounts for the microstructure. Using this formula, we compute for the first time to our knowledge, the granularity of a two-dimensional distribution of impenetrable, opaque circular disks for a wide range of densities and aperture sizes. These results are compared with the much-investigated, random-dot model. The effect of impenetrability of the grains for a fixed aperture area is to reduce the granularity relative to that of the random-dot model, especially at high densities.
Conformational Transitions of the Cross-linking Domains of Elastin during Self-assembly (2014)

Elastin is the intrinsically disordered polymeric protein imparting the exceptional properties of extension and elastic recoil to the extracellular matrix of most vertebrates. The monomeric precursor of elastin, tropoelastin, as well as polypeptides containing smaller subsets of the tropoelastin sequence, can self-assemble through a colloidal phase separation process called coacervation. Present understanding suggests that self-assembly is promoted by association of hydrophobic domains contained within the tropoelastin sequence, whereas polymerization is achieved by covalent joining of lysine side chains within distinct alanine-rich, α-helical cross-linking domains. In this study, model elastin polypeptides were used to determine the structure of cross-linking domains during the assembly process and the effect of sequence alterations in these domains on assembly and structure. CD temperature melts indicated that partial α-helical structure in cross-linking domains at lower temperatures was absent at physiological temperature. Solid-state NMR demonstrated that β-strand structure of the cross-linking domains dominated in the coacervate state, although α-helix was predominant after subsequent cross-linking of lysine side chains with genipin. Mutation of lysine residues to hydrophobic amino acids, tyrosine or alanine, leads to increased propensity for β-structure and the formation of amyloid-like fibrils, characterized by thioflavin-T binding and transmission electron microscopy. These findings indicate that cross-linking domains are structurally labile during assembly, adapting to changes in their environment and aggregated state. Furthermore, the sequence of cross-linking domains has a dramatic effect on self-assembly properties of elastin-like polypeptides, and the presence of lysine residues in these domains may serve to prevent inappropriate ordered aggregation.
CD75s is a marker of murine CD8+ suppressor T cells (2003)

We have previously described a monoclonal antibody, 984, which specifically recognizes murine CD8(+) suppressor T cells (Ts) but not CD8(+) cytolytic T lymphocytes (CTLs). Removal of 984(+) cells abrogates the suppressive effect of CD8(+) Ts generated either in vivo or in vitro while having no effect upon CTL. In this report, the molecules recognized by 984 are identified as 2-6 sialylated neolacto series gangliosides, which are members of the newly defined CD75s cluster. We proceed to demonstrate that like 984, a separate anti-CD75s antibody (CRIS-4), recognizes primary CD8(+) Ts cells. In addition, the 2,6 sialyltransferase responsible for the synthesis of the 984 epitope is identified, allowing the manipulation and study of the regulation of this epitope. This is the first report of CD75s on murine cells and the first report that delineates lymphocyte function based upon CD75s expression. In addition to contributing to the growing body of evidence that lineage dependent gangliosides are expressed by T lymphocytes, these findings suggest that CD8(+) CD75s(+) T lymphocytes represent a functionally distinct subset of CD8(+) T cells with negative regulatory function.
PETIROC2 based readout electronics optimization for Gamma Cameras and PET detectors (2017)

[EN] Developing front-end electronics to improve charge detection and time resolution in gamma-ray detectors is one of the main tasks to improve performance in new multimodal imaging systems that merge information of Magnetic Resonance Imaging and Gamma Camera or PET tomographs. &#13;\n&#13;\nThe aim of this work is to study the behaviour and to optimize the performance of an ASIC for PET and Gamma Camera applications based on SiPMs detectors. PETIROC2 is a commercial ASIC developed by Weeroc to provide accurate charge and time coincidence resolutions. It has 32 analog input channels that are independently managed. Each channel is divided into two signals, one for time stamping using a TDC and another for charge measurement. In this work, PETIROC2 is evaluated in an experimental setup composed of two pixelated LYSO crystals based detectors, each coupled to a Hamamatsu 4 x 4 SiPM array. Both detectors are working in coincidence with a separation distance between them that can be modified. &#13;\n&#13;\nIn the present work, an energy resolution of 13 : 6% FWHM and a time coincidence resolution of 815 ps FWHM have been obtained. These results will be useful to optimize and improve PETIROC2 based PET and Gamma Camera systems.
Quantification of nuclear transport inhibition by SARS-CoV-2 ORF6 using a broadly applicable live-cell dose-response pipeline (2021)

SARS coronavirus ORF6 inhibits the classical nuclear import pathway to antagonize host antiviral responses. Several models were proposed to explain its inhibitory function, but quantitative measurement is needed for model evaluation and refinement. We report a broadly applicable live-cell method for calibrated dose-response characterization of the nuclear transport alteration by a protein of interest. Using this method, we found that SARS-CoV-2 ORF6 is ~15 times more potent than SARS-CoV-1 ORF6 in inhibiting bidirectional nuclear transport, due to differences in the NUP98-binding C-terminal region that is required for the inhibition. The N-terminal region promotes membrane binding and was required for activity, but could be replaced by constructs which forced oligomerization in solution. Based on these data, we propose that the hydrophobic N-terminal region drives oligomerization of ORF6 to multivalently cross-link the FG domains of NUP98 at the nuclear pore complex, and this multivalent binding inhibits bidirectional transport.