Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective

Recently, the spectrum of nanoporous materials like zeolites and zeotype structures has been further expanded through the discovery of a new class of hybrid porous solids [1, 2]. Those materials, nowadays also known as metal organic frameworks or MOFs, consist of both inorganic and organic moieties. Certain MOFs exhibit a very interesting adsorption and even catalytic behavior. Within this contribution, we will mainly focus on adsorption and separation of aromatic species in MIL-47 and MIL-53 [3, 4, 5]. Some of the presenting authors reported for first time on the successful use of MOFs as selective adsorbents for the extremely difficult and industrially relevant separations of para-xylene versus meta-xylene and para-xylene versus ethylbenzene [3]. Their study focuses on the MIL-47, which was first synthesized by Barthelet [4]. This separation behavior of MIL-47 could be better understood with adsorption studies [3, 5]. The packing of each C8-pair will be discussed on the basis of the interactions between those two aromatic compounds and MIL-47 [3]. In order to unravel the interaction between the guest molecules and the lattice, periodic Density Functional Theory calculations have been conducted. The DFT calculations were corrected for dispersion interaction [6] to include the long-range attractive forces. It seems that pi-pi stacking energies between pairs of aromatics but also with the walls of the MOF are crucial for the packing behavior in the pores

From expressive gesture to sound: the development of an embodied mapping trajectory inside a musical interface

This paper contributes to the development of a multimodal, musical tool that extends the natural action range of the human body to communicate expressiveness into the virtual music domain. The core of this musical tool consists of a low cost, highly functional computational model developed upon the Max/MSP platform that (1) captures real-time movement of the human body into a 3D coordinate system on the basis of the orientation output of any type of inertial sensor system that is OSC-compatible, (2) extract low-level movement features that specify the amount of contraction/expansion as a measure of how a subject uses the surrounding space, (3) recognizes these movement features as being expressive gestures, and (4) creates a mapping trajectory between these expressive gestures and the sound synthesis process of adding harmonic related voices on an in origin monophonic voice. The concern for a user-oriented and intuitive mapping strategy was thereby of central importance. This was achieved by conducting an empirical experiment based on theoretical concepts from the embodied music cognition paradigm. Based on empirical evidence, this paper proposes a mapping trajectory that facilitates the interaction between a musician and his instrument, the artistic collaboration between (multimedia) artists and the communication of expressiveness in a social, musical context

The plant-specific cyclin-dependent kinase CDKB1;1 and transcription factor E2Fa-DPa control the balance of mitotically dividing and endoreduplicating cells in Arabidopsis

Transgenic Arabidopsis thaliana plants overproducing the E2Fa-DPa transcription factor have two distinct cell-specific phenotypes: some cells divide ectopically and others are stimulated to endocycle. The decision of cells to undergo extra mitotic divisions has been postulated to depend on the presence of a mitosis-inducing factor (MIF). Plants possess a unique class of cyclin-dependent kinases (CDKs; B-type) for which no ortholog is found in other kingdoms. The peak of CDKB1;1 activity around the G2-M boundary suggested that it might be part of the MIF. Plants that overexpressed a dominant negative allele of CDKB1;1 underwent enhanced endoreduplication, demonstrating that CDKB1;1 activity was required to inhibit the endocycle. Moreover, when the mutant CDKB1;1 allele was overexpressed in an E2Fa-DPa–overproducing background, it enhanced the endoreduplication phenotype, whereas the extra mitotic cell divisions normally induced by E2Fa-DPa were repressed. Surprisingly, CDKB1;1 transcription was controlled by the E2F pathway, as shown by its upregulation in E2Fa-DPa–overproducing plants and mutational analysis of the E2F binding site in the CDKB1;1 promoter. These findings illustrate a cross talking mechanism between the G1-S and G2-M transition points

A stable neurotensin-based radiopharmaceutical for targeted imaging and therapy of neurotensin receptor-positive tumours

Purpose: Neurotensin (NT) and its high affinity receptor (NTR1) are involved in several neoplastic processes. Thus, NT-based radiopharmaceuticals are potential tracers for targeted diagnosis and therapy of NTR-positive tumours. A new analogue based on NT(8-13), NT-XIX, with the three enzymatic cleavage sites stabilised, was synthesised and tested. Methods: The synthesis was performed by Boc strategy. Labelling with 99mTc/188Re was performed using the tricarbonyl technique. Metabolic stability was tested in vitro and in vivo. NT-XIX was further characterised in vitro in HT-29 cells and in vivo in nude mice with HT-29 xenografts. Results: NT-XIX showed much longer half-lives than non-stabilised analogues. Binding to NTR1 was highly specific, although the affinity was lower than that of natural NT. Bound activity rapidly internalised into HT-29 cells and 50% remained trapped after 24h. In the time-course biodistribution, the highest uptake was found in the tumour at all p.i. times. In vivo uptake was specific, and accumulation of activity in the kidneys was low. Radioactivity clearance from healthy organs was faster than that from the tumour, resulting in improved tumour-to-tissue ratios and good SPECT/CT imaging. Treatment with 188Re-NT-XIX (30MBq, in three or four fractions) decreased tumour growth by 50% after 3weeks. Conclusion: The high in vivo stability and the favourable in vivo behaviour makes NT-XIX an excellent candidate for the imaging and therapy of NTR1-positive tumour

Relative Validity and Reproducibility of a Food-Frequency Questionnaire for Estimating Food Intakes among Flemish Preschoolers

The aims of this study were to assess the relative validity and reproducibility of a semi-quantitative food-frequency questionnaire (FFQ) applied in a large region-wide survey among 2.5–6.5 year-old children for estimating food group intakes. Parents/guardians were used as a proxy. Estimated diet records (3d) were used as reference method and reproducibility was measured by repeated FFQ administrations five weeks apart. In total 650 children were included in the validity analyses and 124 in the reproducibility analyses. Comparing median FFQ1 to FFQ2 intakes, almost all evaluated food groups showed median differences within a range of ± 15%. However, for median vegetables, fruit and cheese intake, FFQ1 was > 20% higher than FFQ2. For most foods a moderate correlation (0.5–0.7) was obtained between FFQ1 and FFQ2. For cheese, sugared drinks and fruit juice intakes correlations were even > 0.7. For median differences between the 3d EDR and the FFQ, six food groups (potatoes & grains; vegetables Fruit; cheese; meat, game, poultry and fish; and sugared drinks) gave a difference > 20%. The largest corrected correlations (>0.6) were found for the intake of potatoes and grains, fruit, milk products, cheese, sugared drinks, and fruit juice, while the lowest correlations (<0.4) for bread and meat products. The proportion of subjects classified within one quartile (in the same/adjacent category) by FFQ and EDR ranged from 67% (for meat products) to 88% (for fruit juice). Extreme misclassification into the opposite quartiles was for all food groups < 10%. The results indicate that our newly developed FFQ gives reproducible estimates of food group intake. Overall, moderate levels of relative validity were observed for estimates of food group intake