Search results for "QM"
showing 10 items of 284 documents
RELAZIONE TRA PRESTAZIONI MECCANICHE ED ENERGETICHE NELL’ANALISI QUALITATIVA DELLE MURATURE STORICHE - RELATIONSHIP BETWEEN MECHANICAL AND ENERGY PER…
2018
L’integrazione fra le esigenze di sicurezza strutturale ed efficienza energetica costituisce l’obiettivo di molteplici ricerche e innovazioni sull’involucro edilizio. nel campo dell’architettura storica, questo connubio appare particolarmente interessante per le murature, delle quali non di rado è complesso caratterizzare in modo affidabile sia le prestazioni meccaniche sia quelle termiche e igrometriche. nell’ambito strutturale come in quello energetico, una descrizione adeguata di tali caratteristiche impone una conoscenza approfondita di materiali e tecniche costruttive locali. in entrambi i campi, peraltro, le esigenze della conservazione incidono sulle possibilità di accurate indagini …
Percentile values of the standing broad jump in children and adolescents aged 6-18 years old
2020
The standing broad jump (SBJ) is a valid, reliable and feasible field-based test, which can evaluate explosive strength of the lower limbs and physical fitness. This study aimed to provide normative data for the SBJ for male and female children and adolescents and describe differences in performance between age groups and genders. A total number of 2140 children and adolescents, sampled in seven European nations have been included for analysis. The SBJ was performed to derive percentile values for gender and each age group. In general, males have greater jumping performance compared to females. Data demonstrate a linear increase in the jumping distance for both males and females until adole…
Versatile optimization-based speed-up method for autofocusing in digital holographic microscopy
2021
We propose a speed-up method for the in-focus plane detection in digital holographic microscopy that can be applied to a broad class of autofocusing algorithms that involve repetitive propagation of an object wave to various axial locations to decide the in-focus position. The classical autofocusing algorithms apply a uniform search strategy, i.e., they probe multiple, uniformly distributed axial locations, which leads to heavy computational overhead. Our method substantially reduces the computational load, without sacrificing the accuracy, by skillfully selecting the next location to investigate, which results in a decreased total number of probed propagation distances. This is achieved by…
Discovery of 2-aryl and 2-pyridinylbenzothiazoles endowed with antimicrobial and aryl hydrocarbon receptor agonistic activities
2020
Highlights • Sixteen functionalized benzothiazoles were evaluated as antimicrobial agents and as AhR modulators. • The benzothiazoles showed noticeable antimicrobial effects against Gram-positive and Gram-negative pathogens and against the yeast C. albicans. • Six benzothiazoles exhibited significant AhR agonist effects in a cell-based reporter gene assay. • Structure-activity relationship analysis exposed some relevant headings on the substituent's contributions to the studied biological effects. • Compound 12 displayed promising biocide activity and AhR agonism as well as an adequate ADMET profile and binding similarities with FICZ.
Structure Learning in Nested Effects Models
2007
Nested Effects Models (NEMs) are a class of graphical models introduced to analyze the results of gene perturbation screens. NEMs explore noisy subset relations between the high-dimensional outputs of phenotyping studies, e.g., the effects showing in gene expression profiles or as morphological features of the perturbed cell. In this paper we expand the statistical basis of NEMs in four directions. First, we derive a new formula for the likelihood function of a NEM, which generalizes previous results for binary data. Second, we prove model identifiability under mild assumptions. Third, we show that the new formulation of the likelihood allows efficiency in traversing model space. Fourth, we…
Infant mortality across species. A global probe of congenital abnormalities
2019
Infant mortality, by which we understand the postnatal stage during which mortality is declining, is a manifestation and embodiment of congenital abnormalities. Severe defects will translate into death occurring shortly after birth whereas slighter anomalies may contribute to death much later, possibly only in adult age. While for many species birth defects would be nearly impossible to identify, infant mortality provides a convenient global assessment. In the present paper we examine a broad range of species from mammals to fish to gastropods to insects. One of the objectives of our comparative analysis is to test a conjecture suggested by reliability engineering according to which the fre…
Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations.
2017
Oxidation of nucleic acids is ubiquitous in living beings under metabolic impairments and/or exposed to external agents such as radiation, pollutants, or drugs, playing a central role in the development of many diseases mediated by DNA/RNA degeneration. Great efforts have been devoted to unveil the molecular mechanisms behind the OH radical additions to the double bonds of nucleobases; however, the specific role of the biological environment remains relatively unexplored. The present contribution tackles the study of the OH radical addition to uracil from the gas phase to a full RNA macromolecule by means of quantum-chemistry methods combined with molecular dynamics simulations. It is shown…
Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the R…
2021
We here investigate the mechanism of SARS-CoV-2 3CL protease inhibition by one of the most promising families of inhibitors, those containing an aldehyde group as a warhead. These compounds are covalent inhibitors that inactivate the protease, forming a stable hemithioacetal complex. Inhibitor 11a is a potent inhibitor that has been already tested in vitro and in animals. Using a combination of classical and QM/MM simulations, we determined the binding mode of the inhibitor into the active site and the preferred rotameric state of the catalytic histidine. In the noncovalent complex, the aldehyde group is accommodated into the oxyanion hole formed by the NH main-chain groups of residues 143 …
Evidence of stochastic resonance in the mating behavior of Nezara viridula (L.)
2008
We investigate the role of the noise in the mating behavior between individuals of Nezara viridula (L.), by analyzing the temporal and spectral features of the non-pulsed type female calling song emitted by single individuals. We have measured the threshold level for the signal detection, by performing experiments with the calling signal at different intensities and analyzing the insect response by directionality tests performed on a group of male individuals. By using a sub-threshold signal and an acoustic Gaussian noise source, we have investigated the insect response for different levels of noise, finding behavioral activation for suitable noise intensities. In particular, the percentage…
The strategy formation process in the EFQM Excellence Model: a critical review and new perspectives
2011
The adoption of an integrative strategy formation process becomes a way of developing a strategic capability that contributes to generating positive results and sustainable competitive advantages. In today's environments, many companies are also using the EFQM Excellence Model (EEM) to try to develop such a strategic capability. This paper presents an exhaustive review of the literature on the strategic process debate and on the strategic capability of the EEM. As a result, we offer to practitioners a conceptual framework which shows the EEM as a useful driver to facilitate the development of an integrative strategy formation process, and we propose a set of dimensions and variables (the le…