Search results for "PAPER"
showing 10 items of 2166 documents
Langerhans Cells Prevent Autoimmunity via Expansion of Keratinocyte Antigen-Specific Regulatory T Cells
2017
Langerhans cells (LCs) are antigen-presenting cells in the epidermis whose roles in antigen-specific immune regulation remain incompletely understood. Desmoglein 3 (Dsg3) is a keratinocyte cell-cell adhesion molecule critical for epidermal integrity and an autoantigen in the autoimmune blistering disease pemphigus. Although antibody-mediated disease mechanisms in pemphigus are extensively characterized, the T cell aspect of this autoimmune disease still remains poorly understood. Herein, we utilized a mouse model of CD4+ T cell-mediated autoimmunity against Dsg3 to show that acquisition of Dsg3 and subsequent presentation to T cells by LCs depended on the C-type lectin langerin. The lack of…
Inhibition Mechanism of SARS‐CoV‐2 Main Protease with Ketone‐Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs**
2021
Abstract We present the results of classical and QM/MM simulations for the inhibition of SARS‐CoV‐2 3CL protease by a hydroxymethylketone inhibitor, PF‐00835231. In the noncovalent complex the carbonyl oxygen atom of the warhead is placed in the oxyanion hole formed by residues 143 to 145, while P1–P3 groups are accommodated in the active site with interactions similar to those observed for the peptide substrate. According to alchemical free energy calculations, the P1′ hydroxymethyl group also contributes to the binding free energy. Covalent inhibition of the enzyme is triggered by the proton transfer from Cys145 to His41. This step is followed by the nucleophilic attack of the Sγ atom on …
Membrane Bioreactors for wastewater reuse: Respirometric assessment of biomass activity during a two year survey
2018
Abstract Stricter effluent limits, water shortage conditions, land availability requires today even more the needs of advanced wastewater treatments. Attractive solutions come from membrane bioreactors (MBR), Integrated Fixed Film Activated Sludge (IFAS) or combinations (i.e., IFAS-MBRs). One crucial aspect for the applicability of this overall new technology, compared to the conventional activated sludge systems, is the lack of knowledge for design and manage (e.g., kinetic constants, optimal operative conditions etc.). In view of the above frame, the aim of the present study was to assess the kinetic and stoichiometric parameters of bacterial species in MBRs by means of respirometric tech…
Strain-Promoted Cycloaddition of Cyclopropenes with o-Quinones : A Rapid Click Reaction
2018
Abstract Novel click reactions are of continued interest in fields as diverse as bio‐conjugation, polymer science and surface chemistry. Qualification as a proper “click” reaction requires stringent criteria, including fast kinetics and high conversion, to be met. Herein, we report a novel strain‐promoted cycloaddition between cyclopropenes and o‐quinones in solution and on a surface. We demonstrate the “click character” of the reaction in solution and on surfaces for both monolayer and polymer brush functionalization.
A Socratic E-Learning Approach
2015
Using questions to elaborate knowledge, is widely used in learning today. In this position paper we argue that there are new benefits to reap from using ICT in a learning process based on the Socratic method, and outline practical steps of an approach for collaborative e-learning using questions.
Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit
2016
In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn–Sham complete basis set (KS CBS) limit are demonstrated for the first time. The performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with two Pople basis sets (6-311++G** and 6-311++G(3df,2pd)), the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, 6) was tested. The BLYP-calculated harmonic frequencies were found to be markedly closer than the B3LYP-calculated h…
Kontrastin lisääminen puukuidun rakenteen selvittämiseksi ja paikallistamiseksi paperiarkista röntgentomografialla
2011
Pro gradu -tutkielman kirjallisuusosassa tavoitteena oli esitellä kemiallisia kontrastin lisäysmenetelmiä puukuitumateriaalille. Kontrastin lisäyksen tavoitteena on pystyä paikallistamaan kuitufraktioita, kuten nanoselluloosaa ja hienoainesta, paperiarkista röntgentomografiakuvauksen avulla. Kuidun eri kerrosten kontrastien lisääminen toisiin kerroksiin nähden auttaisi myös kuidun yksityiskohtaisen kerrosrakenteen määrittämisessä tomografiakuvantamisella, mikä on myös yhtenä tavoiteltavana kohteena. Alussa aihetta pohjustetaan kertomalla tomografiasta materiaalin rakenteen tutkimusmenetelmänä ja syvennytään ymmärtämään kuidun monimutkaista rakennetta. Merkintä- ja värjäysmenetelmiä käydään …
ChemInform Abstract: Chemometrics: An Important Tool for the Modern Chemist, an Example from Wood-Processing Chemistry.
2010
This study briefly outlines the idea of principal component analysis and cross-correlation calculations (applied chemometrics) and presents an illustrative example from wood-processing chemistry. The applicability of chemometric data analysis was demonstrated by investigating the various structural changes that take place in dissolved and degraded lignin ("kraft lignin") during laboratory-scale kraft pulping of Scots pine (Pinus sylvestris) and silver birch (Betula pendula). The structural data (31P NMR and size exclusion chromatographic data) on kraft lignin were further processed by chemometric multivariate techniques (PCA and 2DCC), confirming, for example, that the cleavage of beta-aryl…
High-Temperature Electrolysis of Kraft Lignin for Selective Vanillin Formation
2020
Lignin represents the largest renewable resource of aromatic moieties on earth and harbors a huge potential as a sustainable feedstock for the synthesis of biobased aromatic fine chemicals. Due to the complex, heterogeneous, and robust chemical structure of the biopolymer, the valorization is associated with significant challenges. Unfortunately, technical lignins, which are a large side stream of the pulp and paper industries, are mainly thermally exploited. In this study, technical Kraft lignin was selectively electrochemically depolymerized to the aroma chemical vanillin. Using electricity, toxic and/or expensive oxidizers could be replaced. The electrodegradation of Kraft lignin was per…
Chemometric investigation on structural changes in pine kraft lignin during pulping
2000
Abstract Various structural changes which take place in dissolved lignin during the laboratory-scale kraft pulping of Scots pine (Pinus sylvestris) were studied. Lignin samples were subjected to the alkaline cupric oxide oxidation and the analytical data further processed by various multivariate chemometric techniques (principal component analysis, PCA; principal component regression, PCR; and projection to latent structures, PLS). Several models applicable to the indirect measurement of common pine kraft pulp properties (i.e., total cooking yield, kappa number and ISO brightness) were produced.