gebhart/patrepeval huggingface dataset:
Critical Conditions of Adhesion and Separation of Functionalized Nanoparticles on Polymer Grafted Substrates (2019)

Emerging technologies of production and processing of functionalized nanoparticles (NP) require advanced methods of NP characterization and separation. While various methods are available for NP separation by size, there are no efficient methods for NP separation by surface chemistry. Using extensive dissipative particle dynamics simulations, this work investigates the mechanisms of NP adhesion and flow in polymer brush (PB)-grafted pore channels searching for the conditions for size-independent separation of NPs that are similar to the critical conditions of liquid chromatography of polymers. We consider interactions of NPs functionalized by hydrophilic and hydrophobic ligands with PBs, in which conformation and adhesion properties are controlled by the solvent quality varied with the composition of thermodynamically good and poor solvent components. The NP-PB adhesion is characterized by the free energy landscape calculated by the ghost tweezers simulation method that mimics the experimental technique of optical tweezers. The NP Henry constant and the respective partition coefficient are calculated depending on the NP size and ligand composition at varying solvent quality. Our findings demonstrate that, with the decrease of solvent quality, the NP elution undergoes a transition from the size-exclusion mode with larger NPs having shorter retention time to the adsorption mode with the reverse order of elution. This transition, which occurs in a narrow range of solvent composition, signifies the so-called “critical” point of adsorption that strongly depends on the NP functionalization. The dynamics of NP axial dispersion in the isocratic and gradient elution modes is characterized employing a convective-diffusion model. We show that the NPs can be effectively separated by surface chemistry at the critical points of adsorption, using the gradient mode of interaction NP chromatography with controlled variation of the solvent composition.
Gene Therapy and Tissue Engineering in Sports Medicine (2000)

Treatment of sports injuries has improved through sophisticated rehabilitation programs, novel operative techniques, and advances in biomechanical research during the past two decades. Despite considerable progress, treatments remain limited due to poor healing capacity for anterior or posterior cruciate ligament rupture, central meniscal tear, cartilage lesions, and delayed bone fracture. New biological approaches seek to treat these injuries with growth factors to stimulate and hasten the healing process. Gene therapy using the transfer of defined genes such as those encoding growth factors represents a promising way to deliver therapeutic proteins to the injured tissue. Tissue engineering, which may eventually be combined with gene therapy, offers the potential to create tissues or scaffolds for regeneration of defects occurring from trauma.
Supplementary Figure 1 from A Tricin Derivative from <i>Deschampsia antarctica</i> Desv. Inhibits Colorectal Carcinoma Growth and Liver Metastasis through the Induction of a Specific Immune Response (2023)

&lt;p&gt;In vivo efficacy of Tricin and 5-FU&lt;/p&gt;
Effect of steam explosion on fibre lignin structure for self binding fiber boards (2014)

The structural changes induced in fiber lignin by steam explosion was studied to better understand the effect of steam explosion conditions on bonding mechanisms of lignin containing fibers in self-binding fiber boards. In all the steam exploded lignin samples, the main lignin inter-unit linkage after 1 min treatment was the β–O–4´ alkyl aryl ether that accounts for up to nearly 80% of all inter-unit linkages. With increased steam explosion times a drastic decrease in the content of β-O-4 linkages was detected, which was accompanied with the formation of new phenolic units and decrease in molar mass. However, at the same time, some condensation of lignin occurred as well. After steam explosion, the lignin was more prone to thermally induced condensation reactions. The formation of the new phenolic groups during steam explosion, and the enhanced tendency to condensate during thermal processing, most likely contribute to the higher bonding ability of steam exploded fibers when manufacturing self-binding fiber boards.
Contribution of tertiary amides to the conformational stability of collagen triple helices (2001)

The collagen triple helix is composed of three polypeptide strands, each with a sequence of repeating (Xaa–Yaa–Gly) triplets. In these triplets, Xaa and Yaa are often tertiary amides: L-proline (Pro) and 4(R)-hydroxy-L-proline (Hyp). To determine the contribution of tertiary amides to triple-helical stability, Pro and Hyp were replaced in synthetic collagen mimics with a non-natural acyclic tertiary amide: N-methyl-L-alanine (meAla). Replacing a Pro or Hyp residue with meAla decreases triple-helical stability. Ramachandran analysis indicates that meAla residues prefer to adopt ϕ and ψ angles that are dissimilar from those of the Pro and Hyp residues in the collagen triple helix. Replacement with meAla decreases triple-helical stability more than does replacement with Ala. All of the peptide bonds in triple-helical collagen are in the trans conformation. Although an Ala residue greatly prefers the trans conformation, a meAla residue exists as a nearly equimolar mixture of trans and cis conformers. These findings indicate that the favorable contribution of Pro and Hyp to the conformational stability of collagen triple helices arises from factors other than their being tertiary amides. © 2001 John Wiley & Sons, Inc. Biopolymers 59: 24–28, 2001
TFOS European Ambassador meeting: Unmet needs and future scientific and clinical solutions for ocular surface diseases (2020)

The mission of the Tear Film & Ocular Surface Society (TFOS) is to advance the research, literacy, and educational aspects of the scientific field of the tear film and ocular surface. Fundamental to fulfilling this mission is the TFOS Global Ambassador program. TFOS Ambassadors are dynamic and proactive experts, who help promote TFOS initiatives, such as presenting the conclusions and recommendations of the recent TFOS DEWS II™, throughout the world. They also identify unmet needs, and propose future clinical and scientific solutions, for management of ocular surface diseases in their countries. This meeting report addresses such needs and solutions for 25 European countries, as detailed in the TFOS European Ambassador meeting in Rome, Italy, in September 2019.
Inostamycins B and C, new polyether antibiotics. (1994)

In the course of isolation of inostamycin (1), an inhibitor of phosphatidylinositol turnover, we found two related compounds, inostamycins B and C in the culture broth of Streptomyces sp. MH816-AF15.ls2) In this paper, we report the production, isolation, physico-chemical properties, structures and biological properties ofinostamycin B (2) and C (3) (Fig. These compounds showed antimicrobial activity against Gram-positive bacteria in vitro, but were not inhibitory to phosphatidylinositol turnover.
EVIDENCE FOR THE REGULATION OF 3β-HYDROXYSTEROID DEHYDROGENASE MESSENGER RNA BY HUMAN CHORIONIC GONADOTROPHIN IN LUTEINIZED PORCINE GRANULOSA CELLS (1990)

The effects of hCG on the abundance of messenger RNA for the steroidogenic enzyme 3 beta-hydroxysteroid dehydrogenase (3 beta-OHSD) were studied in luteinized porcine granulosa cells. There were dose-dependent increases in the mRNA for this enzyme after 8 h incubation with hCG or dibutyryl cAMP. The results suggest that LH-like hormones regulate the expression of the 3 beta-OHSD gene in luteinized tissue, and this genomic regulation is a component of the luteotrophic regulation of steroidogenesis in the ovary.
Methods for Obtaining Purified Lymphocytes, Glass-adherent Mononuclear Cells, and a Population Containing Both Cell Types From Human Peripheral Blood (1972)

Abstract Methods are presented for obtaining simultaneously or separately two populations of cells from human peripheral blood, lymphocytes and monocytes, both of which are required to obtain blastogenesis and DNA synthesis in human leukocyte cultures. A simple 5-min centrifugation of heparinized blood yields a mononuclear leukocyte culture fluid containing 70-90% lymphocytes with few granulocytes but with sufficient numbers of monocytes so that the latter cell is not a limiting factor in the blastogenic reaction. A method is also presented for removing both granulocytes and monocytes from lymphocyte populations in a manner that permits monitoring and choice of the degree of lymphocyte purification. A method is also presented for obtaining glass-adherent mononuclear cells that do not undergo blastogenesis but will enable suitably stimulated "purified" lymphocytes to undergo blastogenesis. Studies of the function and morphology of these different cell populations are presented.
A Study on Decoding Models for the Reconstruction of Hand Trajectories from the Human Magnetoencephalography (2014)

Decoding neural signals into control outputs has been a key to the development of brain-computer interfaces (BCIs). While many studies have identified neural correlates of kinematics or applied advanced machine learning algorithms to improve decoding performance, relatively less attention has been paid to optimal design of decoding models. For generating continuous movements from neural activity, design of decoding models should address how to incorporate movement dynamics into models and how to select a model given specific BCI objectives. Considering nonlinear and independent speed characteristics, we propose a hybrid Kalman filter to decode the hand direction and speed independently. We also investigate changes in performance of different decoding models (the linear and Kalman filters) when they predict reaching movements only or predict both reach and rest. Our offline study on human magnetoencephalography (MEG) during point-to-point arm movements shows that the performance of the linear filter or the Kalman filter is affected by including resting states for training and predicting movements. However, the hybrid Kalman filter consistently outperforms others regardless of movement states. The results demonstrate that better design of decoding models is achieved by incorporating movement dynamics into modeling or selecting a model according to decoding objectives.
Aniline mustard analogues of the DNA-intercalating agent amsacrine: DNA interaction and biological activity. (1997)

Two series of analogues of the clinical antileukemic drug and DNA-intercalating ligand amsacrine have been prepared, containing aniline mustard sidechains of varying reactivity, linked either at the 4-position of the intercalating acridine chromophore (type A) or at the 1'-position of the 9-anilino group (type B). DNase I footprinting assays showed that compounds of type B had stronger reversible binding to DNA than did compounds of type A. Compounds of each type showed similar patterns of alkylation-induced cleavage of DNA, and alkylate at the N7 of guanines in runs of guanines (similar to the pattern for untargeted mustards) as well as some adenines. Both classes of compounds crosslinked DNA, although those bearing relatively inactive mustards did so only at high drug/base pair ratios. However, while the patterns of DNA alkylation were broadly similar, the compounds were considerably more cytotoxic than analogous untargeted mustards. Comparison of their cytotoxicities in wild-type and DNA repair-deficient lines indicated this toxicity was due to DNA crosslinks (except for the least reactive SO2-linked mustards). The 4-linked analogues showed slightly higher in vivo antileukemic activity than the corresponding 1'-linked analogues.
Plasmonic Metallurgy Enabled by DNA* (2020)

Noble-metal nanoparticles are ideal as nanoscale building blocks for new materials because their optical responses are dominated by localized surface plasmon resonance (LSPR) excitation, providing efficient and tunable absorption that is controlled by their size, shape, and composition [1–7]. The precise placement of such nanoparticle 1340building blocks enables one to dictate the structural properties of a material including 3D crystal habit [5, 6], metal-semiconductor “nanoparticle doping” [8], nanoparticle packing density [9, 10], and programmability over multiple length scales [2, 11]. Indeed, such architectural control provides greater opportunities for designing optical properties than is available for most other materials. Here, we use DNA-programmable assembly to study metallurgical control over arrangement, metal composition, and hierarchical order in assemblies of plasmonic nanoparticles, leading to “alloy” and “bimetallic” assemblies that have diverse optical properties in which homogenized dielectric properties are not always applicable even though metal volume fractions are just a few percent. In “alloy” nanoparticle assemblies (Fig. 73.1, left), where the distribution of metallic composition is random, absorption and color can be linearly and precisely controlled by changing the Ag:Au ratio. This applies to both assemblies comprised of atomic alloy (AgAu) nanoparticles and also to nanoscopic alloy assemblies comprised of homogeneous nanoparticles (Ag or Au) that are randomly distributed within the superstructure. A third possibility involves “bimetallic” assemblies, here defined as structures where the metallic composition is homogeneous within an individual (subwavelength) layer (Fig. 73.1, right), but where interlayer interactions lead to asymmetric reflectivity in the collective optical response. In these systems, the optical properties are asymmetric in that they differ depending on the material orientation to incident light.
ChemInform Abstract: Improved Synthesis of 2,3:4,6‐Di‐O‐isopropylidene‐D‐glucopyranose and ‐D‐galactopyranose. (2000)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Purification and properties of 3-hexulose phosphate synthase and phospho-3-hexuloisomerase from Methylococcus capsulatus (1974)

3-Hexulose phosphate synthase and phospho-3-hexuloisomerase were purified 40- and 150-fold respectively from methane-grown Methylococcus capsulatus. The molecular weights of the enzymes were approximately 310000 and 67000 respectively, as determined by gel filtration. Dissociation of 3-hexulose phosphate synthase into subunits of molecular weight approx. 49000 under conditions of low pH or low ionic strength was observed. Within the range of compounds tested, 3-hexulose phosphate synthase is specific for formaldehyde and d-ribulose 5-phosphate (forward reaction) and d-arabino-3-hexulose 6-phosphate (reverse reaction), and phospho-3-hexuloisomerase is specific for d-arabino-3-hexulose 6-phosphate (forward reaction) and d-fructose 6-phosphate (reverse reaction). A bivalent cation is essential for activity and stability of 3-hexulose phosphate synthase; phospho-3-hexuloisomerase is inhibited by many bivalent cations. The pH optima of the two enzymes are 7.0 and 8.3 respectively and the equilibrium constants are 4.0x10(-5)m and 1.9x10(2)m respectively. The apparent Michaelis constants for 3-hexulose phosphate synthase are: d-ribulose 5-phosphate, 8.3x10(-5)m; formaldehyde, 4.9x10(-4)m; d-arabino-3-hexulose 6-phosphate, 7.5x10(-5)m. The apparent Michaelis constants for phospho-3-hexuloisomerase are: d-arabino-3-hexulose 6-phosphate, 1.0x10(-4)m; d-fructose 6-phosphate, 1.1x10(-3)m.
Decrystallization of Oligosaccharides from the Cellulose Iβ Surface with Molecular Simulation (2011)

Bundles of cellulose polymers in plant cell walls exhibit a robust network of hydrogen bonds and hydrophobic interactions that must be overcome to decrystallize and hydrolyze the individual polymers to sugars. To investigate the molecular interactions that impart recalcitrance and insolubility to cellulose, we use simulation to determine the decrystallization work, a fundamental, yet experimentally inaccessible measurement, of cello-oligomers from the middle and edge of the hydrophobic face of cellulose Iβ. We demonstrate that cellobiose and cellotetraose decrystallization work does not depend on the position of the oligomer on the crystal surface but that larger oligomers are more difficult to decrystallize depending on the number of intralayer neighbors due to a larger number of stabilizing intralayer hydrogen bonds. The presented results are relevant to mesoscale, morphology-based models of cellulose deconstruction, understanding the molecular details of cellulose decrystallization and insolubility, and quantifying the oligomer length scale upon which short cellulose chains become inhibitory to enzymatic deconstruction of cellulose.
Photocatalysis induces bioactivity of an organic polymer based material (2014)

Bioactivity of resin–TiO<sub>2</sub>nanocomposite induced by TiO<sub>2</sub>photocatalysis under UV irradiation.
Defects in the active layer p-Al0.35Ga0.65As of high-brightness red-light-emitting diodes (1992)

The authors studied defect states introduced in the Zn-doped AlGaAs active layer of high-brightness red-light-emitting diodes with double heterostructure (DH-LEDS) fabricated by liquid phase epitaxy (LPE) with a sliding boat and determined the correlation between LED brightness and deep levels due to defects in the active layer. Deep levels comprising a majority carrier (hole) trap and two minority carrier (electron) traps have been observed by capacitance transient spectroscopies (DLTS and ICTS). The correlation that DH-LEDS with a lower density of deep levels exhibit a higher radiative efficiency has been revealed by measurements of the brightness and by scanning ICTS (SICTS). A unique pattern of high- or low-intensity regions perpendicular to the sliding direction has been observed in both the spatial distribution of the brightness and the density of deep levels. Furthermore, by using DH-LEDS fabricated by LPE without the sliding boat, it has been revealed that the introduction of deep levels depends on the crystal growth process. These experimental results suggest that the unique distribution pattern observed in the brightness and the density of deep levels is introduced by fluctuations of the interface at the p-n junction caused by melt carry-over in the sliding boat method.
Increasing the Distance Between the snRNA Promoter and the 3' Box Decreases the Efficiency of snRNA 3-End Formation (2020)

Chimeric genes which contained the mouse U1b snRNA promoter, portions of the histone H2a or globin coding regions and the U1b 3'-end followed by a histone 3'-end were constructed. The distance between the U1 promoter and the U1 3' box was varied between 146 and 670 nt. The chimeric genes were introduced into CHO cells by stable transfection or into Xenopus oocytes by microinjection. The efficiency of utilization of the U1 3' box, as measured by the relative amounts of transcripts that ended at the U1 3' box and the histone 3'-end, was dependent on the distance between the promoter and 3'-end box. U1 3'-ends were formed with >90% efficiency on transcripts shorter than 200 nt, with 50-70% efficiency on transcripts of 280-400 nt and with only 10-20% efficiency on transcripts >500 nt. Essentially identical results were obtained after stable transfection of CHO cells or after injecting the genes into Xenopus oocytes. The distance between the U1 promoter and the U1 3' box must be
ChemInform Abstract: ON THE NATURE OF THE 7‐NORBORNADIENYLLITHIUMS (1985)

Abstract Die Reduktion von (I) durch Li führt zu dem Produkt (II) neben (III).
ChemInform Abstract: URANIUM HEXAMETHOXIDE AND MIXED METHOXYURANIUM(VI) FLUORIDES: FACILE SYNTHESES FROM URANIUM HEXAFLUORIDE AND A NUCLEAR MAGNETIC RESONANCE INVESTIGATION O STRUCTURE AND CHEMICAL DYNAMICS (1981)

Abstract Uranhexamethoxid (I) läßt sich in einer Stufe durch Reaktion von UFÖ mit den Methoxylierungsreagenzien NaOCH 3 oder CH 3 Si(OCH 3 ) 3 bei tiefen Temp. (‐78°C) in Methylenchlorid darstellen.
Superoxide and nitric oxide production by Kupffer cells in rats with obstructive jaundice: Effect of internal and external drainage (2004)

Kupffer cells from rats with OJ produce great amounts of endotoxin-mediated oxidants. Both internal and external biliary drainage can decrease the elevated superoxide production. Internal drainage is superior to external drainage for reversing the distortional capacity of NO production by Kupffer cells.
Bayesian adaptive design for pediatric clinical trials incorporating a community of prior beliefs (2022)

Designing a Bayesian adaptive pediatric trial with both skeptical and enthusiastic priors can be an efficient and robust approach for early trial stopping, thus potentially saving time and money for trial conduction.
Repurposing of old drugs: Identification of novel sila analogues of rimonabant as potent antitubercular agents (2016)

Background: Tuberculosis is an infectious disease caused by various strains of mycobacteria, the most common one being Mycobacterium tuberculosis (Mtb). Almost one-third of the total world population is infected by Mtb and it is the second leading cause of death due to an infectious agent. Medications are known for treating TB, but they take long time and development of resistance to known antibiotics is another serious problem. In view of all these challenges, there is a need to develop new drug candidates with novel mechanisms for treating tuberculosis. The pre-clinical candidate BM212 was reported to be active against Mtb with an MIC of 1.5 mg/mL.BM212 belongs to the MmpL3 class of inhibitors which stops the transport of mycolic acids. Methods & Materials: The structural similarity between an MmpL3 inhibitor BM212 and a cannabinoid receptor modulator rimonabant prompted us to investigate the anti-tubercular activity of rimonabant and its analogues. Accordingly several compounds were synthesized and their activity was evaluated against Mtb. Results: Further optimization, particularly through incorporation of silicon into the scaffold resulted in new compounds with significant improvement in anti-tubercular activity against Mycobacterium tuberculosis (H37Rv). Repurposing of rimonabant Conclusion: A sila analogue turned out to be the most potent antimycobacterial compound (MIC, 31 ng/mL) from this series with an excellent selectivity index. Optimization of the series to improve its ADME properties is currently in progress.
Solvent-free synthesis of 3-carboxycoumarins (2000)

3-Carboxycoumarins, an important class of biologically active compounds, are synthesized in very high yield and in an energy efficient manner, without use of noxious reagents or volatile organic solvents, either by direct reaction of the solid reagents, or in an aqueous slurry. Remarkably, even though the first step in the reaction cascade is a condensation reaction, the reaction proceeds rapidly as a stirred aqueous slurry without application of heat. A reason for this phenomenon is advanced and recycling of the aqueous filtrate post product separation is described. Although the reaction is not 100% atom efficient (1 mole of acetone is evolved for each mole of coumarin produced) it is a significant improvement on previously described methods for the synthesis of such compounds.