gebhart/patrepeval huggingface dataset:
Structural and Conformational Dispersion in the Rational Design of Conjugated Polymers (2014)

Quantum-chemical computation is a useful and widespread tool for understanding the electronic structure of conjugated polymers as well as predicting new synthetic targets. In this work, we assess the validity of considering a single conformational or structural isomer as representative of the entire conformational or structural distributions in ab-initio computations of figures-of-merit (dipole moment, HOMO, LUMO, and optical gap). It is found from surveying numerous conjugated copolymers that considering only a single conformational or structural isomer can hide significant deviations in frontier molecular orbital energies and optical gaps as well as qualitative shifts in dipole moments. We discuss the limitations of not considering isomeric dispersion on the polymer’s computed electronic properties and the implications these findings have on the rational design of conjugated polymers.
Development of Clinical Recommendations for Progressive Return to Activity After Military Mild Traumatic Brain Injury (2015)

Objective: Previously published mild traumatic brain injury (mTBI) management guidelines provide very general recommendations to return individuals with mTBI to activity. This lack of specific guidance creates variation in military rehabilitation. The Office of the Army Surgeon General in collaboration with the Defense and Veterans Brain Injury Center, a component center of the Defense Centers of Excellence for Psychological Health and Traumatic Brain Injury, convened an expert working group to review the existing literature and propose clinical recommendations that standardize rehabilitation activity progression following mTBI. Participants: A Progressive Activity Working Group consisted of 11 Department of Defense representatives across all service branches, 7 Defense Centers of Excellence for Psychological Health and Traumatic Brain Injury representatives, and 8 academic/research/civilian experts with experience assessing and treating individuals with mTBI for return to activity. An expert working group meeting included the Progressive Activity Working Group and 15 additional subject matter experts. Methods: In February 2012, the Progressive Activity Working Group was established to determine the need and purpose of the rehabilitation recommendations. Following literature review, a table was created on the basis of the progression from the Zurich consensus statement on concussion in sport. Issues were identified for discussion with a meeting of the larger expert group during a July 2012 conference. Following development of rehabilitation guidance, the Defense Centers of Excellence for Psychological Health and Traumatic Brain Injury coordinated a similar process for military primary care providers. Results: End products for rehabilitation and primary care providers include specific recommendations for return to activity after concussion. A 6-stage progression specifies activities in physical, cognitive, and balance/vestibular domains and allows for resumption of activity for those with low-level or preinjury symptom complaints. Conclusions: The clinical recommendations for progressive return to activity represent an important effort to standardize activity progression across functional domains and offer providers duty-specific activities to incorporate into intervention. Recommendations were released in January 2014.
What is the composition of the Thiuram mix? (1995)

American Contact Dermatitis Society Annual Meeting Abstracts: February 3, 1995 New Orleans, LA: PDF Only
Polymer‐Assisted Annealing of Spray‐Pyrolyzed Powders for Formation of Luminescent Particles with Submicrometer and Nanometer Sizes (2007)

Phosphor nanoparticles (e.g., SrTiO 3 :Pr,Al and (Y,Gd) 3 Al 5 O 12 :Ce) were prepared using a conventional spray pyrolysis method in conjunction with a polymer‐assisted heat treatment (annealing). The effects of spray/annealing temperatures, polymer type, polymer concentration, and salt addition on the morphology, crystallinity, particle/crystal size, and the photoluminescence intensity of as‐prepared as well as annealed phosphor particles were investigated. The results showed that the nanocrystal growth of as‐prepared‐sprayed submicrometer particles was improved and that the nanocrystal networks disintegrate into nanoparticles when polymer or salt solutions are added during the heat‐treatment process. The additional combustion heat and gas evolution during the thermal reaction of polymer appear to be the main reasons for this. On the contrary, only compacted agglomerated particles rather than dispersed nanoparticles were found in the case of annealing without polymer/salt addition.
Theory of fracture formation in a heterogeneous fibrillar membrane (2015)

We present a statistical model of fracture in hierarchical structured heterogeneous materials. We describe the material as a network of fibre bundles. The time to fracture is analytically derived as a function of the bundle size and the local stress. This provides a straightforward criterium for material selection. The original framework here proposed proves versatile: it can be adapted to various practical specific cases upon tuning of its parameters which corresponds to experimentally measurable quantities.
Evaluation of 1,3,4-Thiadiazole Carbonic Anhydrase Inhibitors for Gut Decolonization of Vancomycin-Resistant Enterococci (2023)

Vancomycin-resistant enterococci (VRE), <i>Enterococcus faecium</i> and <i>Enterococcus faecalis</i>, are high-priority drug-resistant pathogens in need of new therapeutic approaches. VRE originate in the gastrointestinal tract of carriers and can lead to more problematic downstream infections in the healthcare setting. Having a carrier of VRE admitted into a healthcare setting increases the risk to other patients for acquiring an infection. One strategy to eliminate the downstream infections is decolonization of VRE from carriers. Here, we report the activity of a set of carbonic anhydrase inhibitors in the <i>in vivo</i> VRE gastrointestinal decolonization mouse model. The molecules encompass a range of antimicrobial potency and intestinal permeability, and these factors were shown to influence the <i>in vivo</i> efficacy for VRE gut decolonization. Overall, carbonic anhydrase inhibitors exhibited superior VRE decolonization efficacy compared to the current drug of choice, linezolid.
Activation of 3-Amino-1,2,4-benzotriazine 1,4-Dioxide Antitumor Agents to Oxidizing Species Following Their One-Electron Reduction (2002)

The mechanism by which a benzotriazine 1,4-dioxide class of anticancer drugs produce oxidizing radicals following their one-electron reduction has been investigated using tirapazamine (3-amino-1,2,4-benzotriazine 1,4-dioxide, 1) and its 6-methoxy (6), 7-dimethylamino (7), and 8-methyl (8) analogues. By measuring the changes in absorption with pH, we found that the radical anions undergo protonation with radical pK(r) values of 6.19 +/- 0.05, 6.10 +/- 0.03, 6.45 +/- 0.04, and 6.60 +/- 0.04, respectively. The one-electron reduced species underwent a first-order reaction, with increased rate constants from 112 +/- 23 s(-)(1) for 1 to 777 +/- 12 s(-)(1)(6), 1120 +/- 29 s(-)(1) (7), and 825 +/- 89 s(-)(1) (8) at pH 7. No overall change in conductance was observed following the one-electron reduction of 6, and 8 at pH 4.5, consistent with the protonation of the radical anions, but a loss in conductance was seen for one-electron reduced 7 because of further protonation of the initially formed radical. This is assigned to the protonation of the dimethylamino group of the radical species, which has a pK(a) of 8.8 +/- 0.3. All conductance changes take place on a time-scale shorter than those of the above first-order reactions, which are not associated with the formation or loss of charged species. The absorption spectra present at the end of the unimolecular reactions were found to be similar to those formed immediately upon the one-electron oxidation of the respective substituted 3-amino-1,2,4-benzotriazine 1-oxides, and it is suggested that common benzotriazinyl radicals are formed by both routes. All these intermediate radicals underwent dismutation to produce final spectra matched by equal contributions of the parent compound and their respective substituted 3-amino-1,2,4-benzotriazine 1-oxides. By establishing redox equilibria between the intermediate radicals formed on the one-electron oxidation of the respective 3-amino-1,2,4-benzotriazine 1-oxides of the compounds and reference compounds, we found the one-electron reduction potential of the oxidizing radicals to range from 0.94 to 1.31 V. The benzotriazinyl radical of tirapazamine was found to oxidize dGMP and 2-deoxyribose with rate constants of (1.4 +/- 0.2) x 10(8) M(-)(1) s(-)(1) and (3.7 +/- 0.5) x 10(6) M(-)(1) s(-)(1), respectively.
Macromodeling of Multiport Systems Using a Fast Implementation of the Vector Fitting Method (2008)

Broadband macromodeling of large multiport systems by vector fitting can be time consuming and resource demanding when all elements of the system matrix share a common set of poles. This letter presents a robust approach which removes the sparsity of the block-structured least-squares equations by a direct application of the QR decomposition. A 60-port printed circuit board example illustrates that considerable savings in terms of computation time and memory requirements are obtained.
2,3:5,6-Di-O-isopropylidene-3,5-di-C-methyl-L-mannono-1,4-lactone (2007)

The relative configuration at C-2 of the title lactone, C14H22O6, which exists in the five-membered ring form, was unequivocally established by X-ray crystallographic analysis. The absolute configuration was determined by the use of 2,4-di-C-methyl-l-arabinose as the starting material.
Data from <i>N-cadherin</i> Gene Expression in Prostate Carcinoma Is Modulated by Integrin-Dependent Nuclear Translocation of Twist1 (2023)

&lt;div&gt;Abstract&lt;p&gt;The gain of &lt;i&gt;N-cadherin&lt;/i&gt; expression in carcinomas has been shown to be important in the regulation of cell migration, invasion, and survival. Here, we show that &lt;i&gt;N-cadherin&lt;/i&gt; mRNA expression in PC-3 prostate carcinoma cells is dependent on β&lt;sub&gt;1&lt;/sub&gt; integrin–mediated cell adhesion to fibronectin and the basic helix-loop-helix transcription factor Twist1. Depletion of &lt;i&gt;Twist1&lt;/i&gt; mRNA by small interfering RNA resulted in decreased expression of both Twist1 and N-cadherin and the inhibition of cell migration. Whereas &lt;i&gt;Twist1&lt;/i&gt; gene expression was independent of β&lt;sub&gt;1&lt;/sub&gt; integrin–mediated adhesion, Twist1 protein failed to accumulate in the nuclei of cells cultured in anchorage-independent conditions. The increased nuclear accumulation of Twist1 following cell attachment was suppressed by treatment with an inhibitor of Rho kinase or a β&lt;sub&gt;1&lt;/sub&gt; integrin neutralizing antibody. The effect of Twist1 on induction of &lt;i&gt;N-cadherin&lt;/i&gt; mRNA required an E-box &lt;i&gt;cis&lt;/i&gt;-element located within the first intron (+2,627) of the &lt;i&gt;N-cadherin&lt;/i&gt; gene. These data raise the possibility that integrin-mediated adhesion to interstitial matrix proteins during metastasis differentially regulates the nuclear/cytoplasmic translocation and DNA binding of Twist1, activating &lt;i&gt;N-cadherin&lt;/i&gt; transcription. (Cancer Res 2006; 66(7): 3365-9)&lt;/p&gt;&lt;/div&gt;
A KMnO4-Generated Colloidal Electrolyte for Redox Mediation and Anode Protection in a Li–Air Battery (2022)

The rechargeable lithium-oxygen (Li-O<sub>2</sub>) battery has the highest theoretical specific energy density of any rechargeable batteries and could transform energy storage systems if a practical device could be attained. However, among numerous challenges, which are all interconnected, are polarization due to sluggish kinetics, low cycle life, small capacity, and slow rates. In this study, we report on use of KMnO<sub>4</sub> to generate a colloidal electrolyte made up of MnO<sub>2</sub> nanoparticles. The resulting electrolyte provides a redox mediator for reducing the charge potential and lithium anode protection to increase cycle life. This electrolyte in combination with a stable binary transition metal dichalcogenide alloy, Nb<sub>0.5</sub>Ta<sub>0.5</sub>S<sub>2</sub>, as the cathode enables the operation of a Li-O<sub>2</sub> battery at a current density of 1 mA·cm<sup>-2</sup> and specific capacity ranging from 1000 to 10 000 mA·h·g<sup>-1</sup> (corresponding to 0.1-1 mA·h·cm<sup>-2</sup>) in a dry air environment with a cycle life of up to 150. This colloidal electrolyte provides a robust approach for advancing Li-air batteries.
Editor's Preface (2001)

By this time, we trust that you have received issues from Volume 18 of Laser and Particle Beams which used the new, large-page size, double-column format. As I indicated in an earlier preface, this format provides additional type-space, which will hopefully allow us to speed up publication of articles in LPB .
Directional free-space coupling from photonic crystal waveguides (2011)

We present a general approach for coupling a specific mode in a planar photonic crystal (PC) waveguide to a desired free-space mode. We apply this approach to a W1 PC waveguide by introducing small index perturbations to selectively couple a particular transverse mode to an approximately Gaussian, slowly diverging free space mode. This "perturbative photonic crystal waveguide coupler" (PPCWC) enables efficient interconversion between selectable propagating photonic crystal and free space modes with minimal design perturbations.
Novel Potent and Selective Bile Acid Derivatives as TGR5 Agonists: Biological Screening, Structure−Activity Relationships, and Molecular Modeling Studies (2008)

ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionNovel Potent and Selective Bile Acid Derivatives as TGR5 Agonists: Biological Screening, Structure−Activity Relationships, and Molecular Modeling StudiesHiroyuki Sato, Antonio Macchiarulo, Charles Thomas, Antimo Gioiello, Mizuho Une, Alan F. Hofmann, Régis Saladin, Kristina Schoonjans, Roberto Pellicciari*, and Johan Auwerx*Cite this: J. Med. Chem. 2008, 51, 15, 4849Publication Date (Web):July 9, 2008Publication History Published online9 July 2008Published inissue 1 August 2008https://pubs.acs.org/doi/10.1021/jm8007135https://doi.org/10.1021/jm8007135correctionACS PublicationsCopyright © 2008 . This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views1273Altmetric-Citations3LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (54 KB) Get e-AlertscloseSUBJECTS:Agonists,Anatomy,Chemical structure,Molecular modeling,Reaction products Get e-Alerts
Quality Assessment and Perception in Computer Graphics (2016)

The computer graphics community has successfully exploited our knowledge about the human visual system and its limitations for years. The perceptual computer graphics domain is a rich research area, and the understanding of human vision mechanisms and their integration in the computer graphics processes are becoming increasingly crucial in most applications. This special issue represents a good sample of the huge diversity of challenges in the perceptual computer graphics area: aesthetics evaluation, user gaze analysis, shape perception, and the wide scope of targeted applications.
Home gateway architecture for generic multimedia services (2003)

Development of a prototype residential gateway based on low-cost off-the-shelf PC components is described. The goal is to show how such a gateway might operate to satisfy the requirements of a broad spectrum of customer requirements, from basic remote metering to full multimedia services. It features network enabled BIOS extensions or OS kernel extensions, which allow most of the gateway operating system modules and services to be loaded remotely from a head-server over a network link.
High ZT in p-Type (PbTe)1–2x(PbSe)x(PbS)x Thermoelectric Materials (2014)

Lead chalcogenide thermoelectric systems have been shown to reach record high figure of merit values via modification of the band structure to increase the power factor or via nanostructuring to reduce the thermal conductivity. Recently, (PbTe)1-x(PbSe)x was reported to reach high power factors via a delayed onset of interband crossing. Conversely, the (PbTe)1-x(PbS)x was reported to achieve low thermal conductivities arising from extensive nanostructuring. Here we report the thermoelectric properties of the pseudoternary 2% Na-doped (PbTe)1-2x(PbSe)x(PbS)x system. The (PbTe)1-2x(PbSe)x(PbS)x system is an excellent platform to study phase competition between entropically driven atomic mixing (solid solution behavior) and enthalpy-driven phase separation. We observe that the thermoelectric properties of the PbTe-PbSe-PbS 2% Na doped are superior to those of 2% Na-doped PbTe-PbSe and PbTe-PbS, respectively, achieving a ZT ≈2.0 at 800 K. The material exhibits an increased the power factor by virtue of valence band modification combined with a very reduced lattice thermal conductivity deriving from alloy scattering and point defects. The presence of sulfide ions in the rock-salt structure alters the band structure and creates a plateau in the electrical conductivity and thermopower from 600 to 800 K giving a power factor of 27 μW/cmK(2). The very low total thermal conductivity values of 1.1 W/m·K of the x = 0.07 composition is accounted for essentially by phonon scattering from solid solution defects rather than the assistance of endotaxial nanostructures.
Inverse design for integrated photonics using deep neural network (2021)

Focusing on nanophotonic power splitters, we show that a generative neural network can design a series of devices that achieve nearly arbitrary target performance, with an excellent capability to generalize training data produced by the adjoint method.
Elaboration of Submicron Particles for Biomedical Imaging and Drug Delivery: Specific Review (2016)

International audience
Identification of natural products as novel ligands for the human 5-HT2C receptor (2018)

G protein-coupled receptors (GPCRs) constitute the largest human protein family with over 800 members, which are implicated in many important medical conditions. Serotonin receptors belong to the aminergic GPCR subfamily and play important roles in physiological and psychological activities. Structural biology studies have revealed the structures of many GPCRs in atomic details and provide the basis for the identification and investigation of the potential ligands, which interact with and modulate the receptors. Here, an integrative approach combining a focused target-specific natural compound library, a thermal-shift-based screening method, affinity mass spectrometry, molecular docking, and <i>in vitro</i> as well as <i>in vivo</i> functional assay, was applied to identify (-)-crebanine and several other aporphine alkaloids as initial hits for a human serotonin receptor subtype, the 5-HT<sub>2C</sub> receptor. Further studies illuminated key features of their binding affinity, downstream signaling and tissue reaction, providing a molecular explanation for the interaction between (-)-crebanine and human 5-HT<sub>2C</sub> receptor.
N,N-Bis(4-{5-[N,N-bis(4-methoxyphenyl)-N-yloammonio]-2-methylstyryl}phenyl)ammoniumyl Triradical: A Trimer Model of High-Spin Poly[(4-methoxyphenyl-N-yloammonio)-1,2(or 4)-phenylenevinylene-1,2(or 4)-phenylene] (2006)

Abstract Hyperbranched poly[(4-methoxyphenyl-N-yloammonio)-1,2(or 4)-phenylenevinylene-1,2(or 4)-phenylene], obtained by the polycondensation of N-(4-methoxyphenyl)-N-(4-vinylphenyl)-3-bromo-4-vinylaniline and the subsequent oxidation, three-directionally satisfied the non-Kekulé-type π-conjugation and ferromagnetic connectivity of the unpaired electrons of triarylammoniumyl cationic radicals, and behaved as a high-spin organic polymer even at room temperature. The trimer model compound, N-(4-{5-[N,N-bis(4-methoxyphenyl)amino]-2-methylstyryl}-3-methylphenyl)-N-(4-{5-[N,N-bis(4-methoxyphenyl)amino]-2-methylstyryl}phenyl)-4-methoxyaniline, was synthesized from N-(4-methoxyphenyl)-N-(4-vinylphenyl)-3-methyl-4-vinylaniline. The corresponding ammoniumyl triradical displayed an average S (spin quantum number) value of 3/2, which supported the strong spin-coupling between the unpaired electrons of the ammoniumyl radicals through the π-conjugated and branched phenylenevinylene structure. Head-to-tail linkage and the branched structure of the polymer were also studied by a model reaction of N-(4-methoxyphenyl)-N-(4-vinylphenyl)-3-methyl-4-vinylaniline and bromobenzene.
Tetranucleosome Interactions Drive Chromatin Folding (2021)

The multiscale organizational structure of chromatin in eukaryotic cells is instrumental to DNA transcription, replication, and repair. At mesoscopic length scales, nucleosomes pack in a manner that serves to regulate gene expression through condensation and expansion of the genome. The particular structures that arise and their respective thermodynamic stabilities, however, have yet to be fully resolved. In this study, we combine molecular modeling using the 1CPN mesoscale model of chromatin with nonlinear manifold learning to identify and characterize the structure and free energy of metastable states of short chromatin segments comprising between 4- and 16-nucleosomes. Our results reveal the formation of two previously characterized tetranucleosomal conformations, the "α-tetrahedron" and the "β-rhombus", which have been suggested to play an important role in the accessibility of DNA and, respectively, induce local chromatin compaction or elongation. The spontaneous formation of these motifs is potentially responsible for the slow nucleosome dynamics observed in experimental studies. Increases of the nucleosome repeat length are accompanied by more pronounced structural irregularity and flexibility and, ultimately, a dynamic liquid-like behavior that allows for frequent structural reorganization. Our findings indicate that tetranucleosome motifs are intrinsically stable structural states, driven by local internucleosomal interactions, and support a mechanistic picture of chromatin packing, dynamics, and accessibility that is strongly influenced by emergent local mesoscale structure.