Search results for "MBL"

Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in…

2016

In this article, the modeling of inhibitory grown activity against Tetrahymena pyriformis is described. The 0-2D Dragon descriptors based on structural aspects to gain some knowledge of factors influencing aquatic toxicity are mainly used. Besides, it is done by some enlarged data of phenol derivatives described for the first time and composed of 358 chemicals. It overcomes the previous datasets with about one hundred compounds. Moreover, the results of the model evaluation by the parameters in the training, prediction and validation give adequate results comparable with those of the previous works. The more influential descriptors included in the model are: X3A, MWC02, MWC10 and piPC03 wit…

Secondary interactions as driving force in heterocomplex formation of 2,7-disubstituted-1,8-naphthyridines: Quantum chemical, NMR and mass spectral i…

2009

Abstract Tautomerism and dimerization of 2,7-disubstituted-1,8-naphtyridines has been studied theoretically by quantum chemical methods and experimentally by liquid and solid state NMR and ESI-TOF mass spectral techniques. The heterocomplex formation has been proven in solution by variable temperature 1H NMR and in solid state by 13C CPMAS NMR spectra of a grinded mixture of two congeners. Secondary interactions have been proposed as driving forces in the heterocomplex formation. The energy differences between homo- and heterocomplexes were calculated with recently developed DFT + D methods. The energy data obtained by the quantum chemical methods are in agreement with the concept of second…

Phase transitions and quantum effects in adsorbed monolayers

1996

Phase transitions in absorbed (two-dimensional) fluids and in absorbed layers of linear molecules are studied with a combination of path integral Monte Carlo (PIMC), Gibbs ensemble Monte Carlo (GEMC), and finite size scaling techniques. For a classical (nonadditive) hard-disk fluid the “critical” nonadditivities, where the entropy-driven phase separations set in, are presented. For a fluid with internal quantum states the gas-liquid coexistence region, tricritical, and triple points can be determined, and a comparison with density functional (DFT) results shows good agreement for the freezing densities. LinearN 2 molecules adsorbed on graphite (in the √3 × √3 structure) show a transition fr…

Naciones Unidas / 3. Refundar la ONU

2005

Helminth communities of owls (strigiformes) indicate strong biological and ecological differences from birds of prey (accipitriformes and falconiform…

2012

We compared the helminth communities of 5 owl species from Calabria (Italy) and evaluated the effect of phylogenetic and ecological factors on community structure. Two host taxonomic scales were considered, i.e., owl species, and owls vs. birds of prey. The latter scale was dealt with by comparing the data here obtained with that of birds of prey from the same locality and with those published previously on owls and birds of prey from Galicia (Spain). A total of 19 helminth taxa were found in owls from Calabria. Statistical comparison showed only marginal differences between scops owls (Otus scops) and little owls (Athene noctua) and tawny owls (Strix aluco). It would indicate that all owl …

Ultrathin Organic Multilayer Films Via Salt Formation: Easy Access To Tailor-made Coatings In The Thickness Range Of 1 Nm To 500 Nm

2005

The state of the art technologies for the preparation of well defined ultrathin films in the submicron range are the Langmuir-Blodgett (LB) technique and self-assembly (SA) methods based on chemisorption [l]. Whereas the LBtechnique requires sophisticated apparatus and is generally limited to small film areas [2], the SA-methods are relatively simple [3,4], hut have not been employed for the preparation of films thicker than 8 layers ( 20nm) [4], probably due to the loss of chemical functionality. Our approach avoids these limits and extends the SA-concept by emploing salt formation as the driving force for the construction of multilayer supramolecular assemblies.

Facile approaches to build ordered amphiphilic tris(phthalocyaninato) europium triple-decker complex thin films and their comparative performances in…

2010

Solution processed thin films of an amphiphilic tris(phthalocyaninato) rare earth triple-decker complex, Eu(2)[Pc(15C5)(4)](2)[Pc(OC(10)H(21))(8)], have been prepared from three different methods: self-assembly (SA) annealed in solvent vapor, quasi-Langmuir-Shäfer (QLS) and drop casting methods. In particular, we successfully developed a simple QLS process for fabricating ordered multilayers with a good thickness control. The films prepared from three different methods were characterized by a wide range of methods including electronic absorption spectra, IR, X-ray diffraction, atomic force microscopy (AFM), and current-voltage (I-V) measurements. J-type aggregates have been formed with the …

Coadsorption of NRR and HER Intermediates Determines the Performance of Ru-N4 toward Electrocatalytic N2 Reduction

2021

Efficiency of the electrochemical N2 reduction reaction (NRR) to ammonia is seriously limited by the competing hydrogen evolution reaction (HER) but our current atomic-scale insight on the factors controlling HER/NRR competition are unknown. Herein we unveil the elementary mechanism, thermodynamics, and kinetics determining the HER/NRR selectivity on the state-of-the-art NRR electrocatalyst, Ru-N4 using constant potential density functional theory calculations (DFT). The calculations show that NRR and HER intermediates coadsorb on the catalyst where HER is greatly suppressed by the NRR intermediates. The first reaction step leading to either *NNH or *H determines the selectivity towards NRR…

The Tobacco mosaic virus movement protein associates with but does not integrate into biological membranes

2014

Plant positive-strand RNA viruses require association with plant cell endomembranes for viral translation and replication, as well as for intra- and intercellular movement of the viral progeny. The membrane association and RNA binding of the Tobacco mosaic virus (TMV) movement protein (MP) are vital for orchestrating the macromolecular network required for virus movement. A previously proposed topological model suggests that TMV MP is an integral membrane protein with two putative -helical transmembrane (TM) segments. Here we tested this model using an experimental system that measured the efficiency with which natural polypeptide segments were inserted into the ER membrane under conditions…

THE THEORIES AND PRACTICES OF LOPE AND MORATÍN: THE NEW THEATRE AND 'THE NEW PLAY'

2021

En este artículo, por primera vez, se ponen en relación las teorías teatrales de dos dramaturgos españoles que crearon escuela: Lope de Vega y Leandro Fernández de Moratín. Dos siglos separan sus creaciones, pero ambos pretendieron renovar la escena con sus poéticas, ambos pretendieron una «nueva comedia» que rompiera con las tradiciones teatrales inmediatamente anteriores. Las obras dramáticas de uno y otro autor, en realidad se sitúan en polos opuestos en cuanto a su extensión; la de Lope abarca más de cuatrocientos títulos, mientras que Moratín apenas tiene en su haber media decena de piezas. El más fecundo e internacional poeta dramático español y el más comedido de entre los dramaturgo…