Search results for "Modeling"

The Microbiota Is Not an Organ: Introducing the Muco-Microbiotic Layer as a Novel Morphofunctional Structure

2022

In this paper, we want to refute the notion that the microbiota should be considered an organ, given that an organ comprises tissue of similar or different embryological origin, while the microbiota is a pool of different microbial species originating individually from single replications and not from a common ancestral cellular element. Hence, we would like to propose a new morphological interpretation of its nature, based on the comprehensive context in which these microbes live: a muco-microbiotic layer of hollow organs, such as the airways and the bowel. The above concept should represent not only a new terminological annotation but also a more accurate portrayal of the physiology and p…

Evaluation des simulations spatiales

2006

The general topic is the evaluation of prospective scenarios for urban planning, especially for the management of urban built up areas. Several models of land-use and land-cover change (LUCC), based on different assumptions, allow producing realistic simulations of urban growth. Three ways can be distinguished for measuring the quality of modelings: 1. The choice of a model and its calibration; 2. The validation (showing if results are realistic); 3. The evaluation (showing if results respect defined planning goals). Measurement methods must be associated to these three steps.

Spatial Memory Drives Foraging Strategies of Wolves, but in Highly Individual Ways

2022

The ability of wild animals to navigate and survive in complex and dynamic environments depends on their ability to store relevant information and place it in a spatial context. Despite the centrality of spatial memory, and given our increasing ability to observe animal movements in the wild, it is perhaps surprising how difficult it is to demonstrate spatial memory empirically. We present a cognitive analysis of movements of several wolves (Canis lupus) in Finland during a summer period of intensive hunting and den-centered pup-rearing. We tracked several wolves in the field by visiting nearly all GPS locations outside the den, allowing us to identify the species, location and timing of ne…

La chemiometria ed il molecular modeling in ausilio alla scoperta ed all’ottimizzazione di lead compounds

2008

Alkane dehydrogenation on defective BN quasi-molecular nanoflakes: DFT studies

2020

Lower alkanes are feedstocks readily available but relatively inert. The con- version of low cost alkanes to industrially relevant alkenes is usually carried out on metal-based heterogeneous catalysts. Considering both the cost and the potential harmfulness of the metal involved in the dehydrogenation cat- alysts (typically, platinum or chromium), the study of metal-free processes represents an important challenge for the industrial chemistry in order to address more sustainable protocols and different routes either to activate or transform alkanes. Framed in this context, it was investigated, using a den- sity functional theory approach, the potential dehydrogenation activity of de- fectiv…

On the relations between aromaticity and substituent effect

2019

Aromaticity/aromatic and substituent/substituent effects belong to the most commonly used terms in organic chemistry and related fields. The quantitative description of aromaticity is based on energetic, geometric (e.g., HOMA), magnetic (e.g., NICS) and reactivity criteria, as well as the properties of the electronic structure (e.g., FLU). The substituent effect can be described using either traditional Hammett-type substituent constants or characteristics based on quantum-chemistry. For this purpose, the energies of properly designed homodesmotic reactions and electron density distribution are used. In the first case, a descriptor named SESE (energy stabilizing the substituent effect) is o…

Extreme thermophilic (70°C), VFA-fed UASB reactor: performance, temperature response, load potential and comparison with 35 and 55°C UASB reactors

1999

Abstract The paper evaluates the reactor performance, load potential and temperature response of a 70°C, VFAs-fed UASB reactor, seeded with mesophilic granular sludge. Batch experiments were, in addition, conducted to assess the effect of temperature on the achievable residual VFAs in the 70°C effluent. The performance of similarly-fed and seeded 35 and 55°C UASB reactors was also tested. At a short HRT (2–3 h) and a moderate VLR of 12–20 g COD l−1 d−1, the 70°C UASB achieved 66–74% VFAs removal (acetate and butyrate 84–90%, propionate

Amino acid sequence and homology modeling of obtustatin, a novel non-RGD-containing short disintegrin isolated from the venom of Vipera lebetina obtu…

2003

Disintegrins represent a group of cysteine-rich peptides occurring in Crotalidae and Viperidae snake venoms, and are potent antagonists of several integrin receptors. A novel disintegrin, obtustatin, was isolated from the venom of the Vipera lebetina obtusa viper, and represents the first potent and selective inhibitor of the binding of integrin alpha(1)beta(1) to collagen IV. The primary structure of obtustatin contains 41 amino acids and is the shortest disintegrin described to date. Obtustatin shares the pattern of cysteines of other short disintegrins. However, in contrast to known short disintegrins, the integrin-binding loop of obtustatin is two residues shorter and does not express t…

Synthesis of dehydrodipeptide esters and their evaluation as inhibitors of cathepsin C

2015

The procedures for the synthesis of esters of dehydropeptides containing C-terminal (Z)-dehydrophenylalanine and dehydroalanine have been elaborated. These esters appeared to be moderate or weak inhibitors of cathepsin C, with some of them exhibiting slow-binding behavior. As shown by molecular modeling, they are rather bound at the surface of the enzyme and are not submersed in its binding cavities. Electronic supplementary material The online version of this article (doi:10.1007/s00044-015-1366-0) contains supplementary material, which is available to authorized users.

Energy-stable linear schemes for polymer-solvent phase field models

2017

We present new linear energy-stable numerical schemes for numerical simulation of complex polymer-solvent mixtures. The mathematical model proposed by Zhou, Zhang and E (Physical Review E 73, 2006) consists of the Cahn-Hilliard equation which describes dynamics of the interface that separates polymer and solvent and the Oldroyd-B equations for the hydrodynamics of polymeric mixtures. The model is thermodynamically consistent and dissipates free energy. Our main goal in this paper is to derive numerical schemes for the polymer-solvent mixture model that are energy dissipative and efficient in time. To this end we will propose several problem-suited time discretizations yielding linear scheme…