Search results for "Interactions"
showing 10 items of 1963 documents
Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections.
2015
In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogeneous set of reference interaction energies was computed for the supramolecular complexes constituting the L7 and S12L data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the bas…
Experimental and theoretical NMR studies of interaction between phenylalanine derivative and egg yolk lecithin
2014
The interaction of phenylalanine diamide (Ac-Phe-NHMe) with egg yolk lecithin (EYL) in chloroform was studied by 1H and 13C NMR. Six complexes EYL–Ac-Phe-NHMe, stabilized by N–H···O or/and C–H···O hydrogen bonds, were optimized at M06-2X/6-31G(d,p) level. The assignment of EYL and Ac-Phe-NHMe NMR signals was supported using GIAO (gauge including atomic orbital) NMR calculations at VSXC and B3LYP level of theory combined with STO-3Gmag basis set. Results of our study indicate that the interaction of peptides with lecithin occurs mainly in the polar ‘head’ of the lecithin. Additionally, the most probable lecithin site of H-bond interaction with Ac-Phe-NHMe is the negatively charged oxygen in …
Pharmacology and safety of tofacitinib in ulcerative colitis.
2020
The use of Janus kinase (JAK) inhibitors is a new approach in the therapy of inflammatory diseases with immune base. Tofacitinib is one of these inhibitors targeting JAK1 and JAK3, and its efficacy has been demonstrated in the treatment of moderate to severe ulcerative colitis (UC). It is a small synthetic molecule administered orally, with a fast bioavailability and elimination rate, predictable pharmacokinetics and lack of immunogenicity, which are convenient characteristics for both efficacy and safety. This article reviews the pharmacological characteristics of tofacitinib and its safety profile.
Truncated internalin A and asymptomatic Listeria monocytogenes carriage: in vivo investigation by allelic exchange
2004
ABSTRACT Allelic exchange of the region coding for the C terminus of InlA between one epidemic (with an 80-kDa InlA) and one asymptomatic (with a 47-kDa InlA) carriage Listeria monocytogenes strain confirmed the need for this region for internalin entry in vitro. Interestingly, restoration of internalin A functionality did not result in full virulence in chicken embryo assays.
The origin of Lecithodesmus (Digenea: Campulidae) based on ND3 gene comparison
2000
Species of Lecithodesmus (Campulidae) occur almost exclusively in baleen whales throughout a wide geographical distribution. Other campulids occur only in odontocetes and, secondarily, in pinnipeds and the sea otter. Therefore, the ancestor of Lecithodesmus might have either cospeciated with mysticetes during the early divergence of mysticete and odontocete cetaceans or originated later via host switching. We evaluate both possibilities based on a phylogenetic analysis. The ND3 mitochondrial gene sequence of a species of Lecithodesmus was included in a previous partial molecular phylogeny of the Campulidae. Fasciola hepatica and Dicrocoelium dendriticum were used as outgroups. Maximum parsi…
Phylogenetic relationships of the family Campulidae (Trematoda) based on 18S rRNA sequences
1998
Traditionally, the family Campulidae has been associated either with the family Fasciolidae, parasites of ruminants, or the Acanthocolpidae, parasites of fishes, based on morphological similarities. Since morphology does not seem to resolve clearly the problem of the relationships of campulids, we have used the sequences of the 18S rRNA gene of the campulids Zalophotrema hepaticum, Campula oblonga and Nasitrema globicephalae, the fasciolid Fasciola hepatica, the acanthocolpid Stephanostomum baccatum and the outgroup Schistosoma mansoni to infer a phylogeny. Maximum parsimony and neighbour-joining methods were applied. Both methods indicated that campulids are closer to acanthocolpids than f…
The Role of Side-Arms for Supramolecular Affinity Materials Based on 9,9′-Spirobifluorenes
2017
An eightfold functionalized D2d-symmetric 9,9' spirobifluorene was condensed with a collection of diketones with elaborated structural features to form three-dimensional supramolecular architectures with active surfaces. Gas sorption measurements by quartz crystal microbalances revealed remarkable indications about the molecular interactions for the application as affinity materials for the detection of volatile organic compounds. Single-crystal X-ray structure analysis further gave insight by packing motifs and for potential host-guest interactions.
Flavour release from pectin gels : effect of texture, molecular interactions and aroma compounds diffusion
2002
Des systemes modeles de confiture a teneurs croissantes en pectine ont ete developpes afin d'observer la liberation d'arome par des matrices gelifiees a tres faible concentration en hydrocolloide. L'addition de pectine modifie la liberation des composes d'arome les plus volatils et hydrophobes. Ce phenomene est strictement lie a la formation d'un reseau gelifie qui, meme a une concentration de 0,1 % en pectine, cause une diminution de la mobilite des composes volatils. Aucune interaction moleculaire specifique n'a ete observee entre composes d'arome et pectine. De plus, il n'y a pas de difference significative entre les coefficients de diffusion des differents composes d'arome, et ce, pour …
Phosphatidylcholine covalently linked to a methacrylate-based monolith as a biomimetic stationary phase for capillary liquid chromatography
2015
Abstract In this study a strategy to immobilize phospholipids onto a polymer-based stationary phase is described. Methacrylate-based monoliths in capillary format (150 × 0.1 mm) were modified by soybean phosphatidylcholine through 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide coupling to obtain stationary phases suitable to mimic cell surface membranes. The covalent coupling reaction involves the phosphate group in phospholipids; therefore, the described methodology is suitable for all types of phospholipids. Immobilization of soy bean phosphatidylcholine on the monolith was confirmed by attenuated total reflectance Fourier transform infrared spectroscopy and gas chromatography-mass spectro…
Vuorovaikutus osana opettajan arviointiosaamista (VOPA) -toimintamallin vaiheittaiset kuvaukset
2021
Vuorovaikutus osana opettajan arviointiosaamista (VOPA) -toimintamallin vaiheittaiset kuvaukset edesauttavat opetustilanteisiin liittyvän vuorovaikutuksen systemaattista havainnointia ja reflektointia sekä tarjoavat yhteistä sanastoa teeman käsittelyyn. Tarkastelemalla ryhmän vuorovaikutusta eri vaiheiden kautta, tuetaan ajatusta opettajan vuorovaikutusosaamisen kehittyvästä luonteesta. Opettajaopiskelijat ja opettajat voivat hyödyntää vaiheittaisia kuvauksia oman opetuksensa suunnittelussa, toteutuksessa ja reflektoinnissa. Opettajankouluttajat voivat hyödyntää vaiheittaisia kuvauksia opiskelijoiden opetusharjoittelun tutkimusperustaisessa havainnoinnissa ja ohjaamisessa. Learning interact…