Search results for "model."

Formalizētas specifikācijas vadīta testēšana

2020

Darbs ir veltīts programmatūras uzticamības un pareizības uzlabošanai, izmantojot jaunu testēšanas tehniku. Piedāvātā testēšanas tehnika balstās uz modeļu vadītu testēšanu, kur par modeli izvēlēts datu kvalitātes modelis. Testēšanas ietvaros programmatūras specifikācija tiek izstrādāta ar augstu abstrakcijas līmeni, kas satur datu objektus un nosacījumus. Tiek aplūkoti sistēmā ievadāmie datu objekti un ar datu objektu kvalitātes priekšnosacījumiem pārbaudīta ievadāmo datu pareizība. Pēc datu ievades sistēmā tiek salīdzināta ievadāmo datu objektu un datubāzē saglabāto vērtību atbilstība, izmantojot datu objektu kvalitātes novērtēšanas pēcnosacījumus. Piedāvātā testēšanas tehnika aprobēta, te…

Recursion at the crossroads of sequence modeling, random trees, stochastic algorithms and martingales

2013

This monograph synthesizes several studies spanning from dynamical systems in the statistical analysis of sequences, to analysis of algorithms in random trees and discrete stochastic processes. These works find applications in various fields ranging from biological sequences to linear regression models, branching processes, through functional statistics and estimates of risk indicators for insurances. All the established results use, in one way or another, the recursive property of the structure under study, by highlighting invariants such as martingales, which are at the heart of this monograph, as tools as well as objects of study.

Bacheliers, étudiants et jeunes diplômés : quels systèmes migratoires régionaux ?

2006

Since French Society enters the so-called “Economy of knowledge”, migrations of young people, especially these concerning higher education graduates, are of most interests. Despite the fact that it could help to understand relations between University and work market and ways regions can evolve, the study of migrations of young people was not yet done. A set of results highlights first the main role of French capital region. It shows also main similarities and differencies of migratories' behavior.

Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.

2015

In drug discovery the reliable prediction of binding free energies is of crucial importance. Methods that combine molecular mechanics force fields with continuum solvent models have become popular because of their high accuracy and relatively good computational efficiency. In this research we studied the performance of molecular mechanics generalized Born surface area (MM-GBSA), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), and solvated interaction energy (SIE) both in their virtual screening efficiency and their ability to predict experimentally determined binding affinities for five different protein targets. The protein-ligand complexes were derived with two different app…

3He NMR: from free gas to its encapsulation in fullerene

2013

The 3He nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@Cn), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of 3He nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical 3He results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. 3He nuclea…

Complete 1H, 13C{1H}, and 31P NMR Spectral Parameters of Some Pyrophosphates

2017

The 1H, 13C{1H}, and 31P NMR spectral parameters of some pyrophosphates were determined in CDCl3. The most complicated 1H spectrum can be solved fully only as (A3MN)R6XX′R6′(MNA3)′, where R6 (= ―N(CH3)2) is coupled only to phosphorus (X). Second-order coupling between phosphorus was found and solved with iterative analysis. A signal shape of one of the carbon resonance cannot be explained only with couplings. Explanation for exceptional shape was searched from molecular modeling results. peerReviewed

Suitability of MMGBSA for the selection of correct ligand binding modes from docking results

2019

The estimation of the correct binding mode and affinity of a ligand into a target protein using computational methods is challenging. However, docking can introduce poses from which the correct binding mode could be identified using other methods. Here, we analyzed the reliability of binding energy estimation using the molecular mechanics‐generalized Born surface area (MMGBSA) method without and with energy minimization to identify the likely ligand binding modes within docking results. MMGBSA workflow (a) outperformed docking in recognizing the correct binding modes of androgen receptor ligands and (b) improved the correlation coefficient of computational and experimental results of rescor…

Molecular modelling studies on dopamine-amino acid conjugates as potential dopaminergic modulators

2015

Archaeometric characterization and 3D survey: new perspectives for monitoring and valorization of Morgantina silver Treasure (Sicily)

2015

The Morgantina silver Treasure belonging to the collections of the Archaeological Museum of Aidone (Sicily) were involved in a 3D survey and diagnostics campaign for monitoring over time of the finds, in anticipation of their temporary transfer to the Metropolitan Museum of Art in New York, for a period of four years. According to a multidisciplinary approach, it has been developed a scientific and methodological protocol based on non-invasive techniques to achieve a complete and integrated knowledge of the precious items, of their conservation state and increasing their valorisation. All acquired data, i.e. 3D models, UV fluorescence and X-Ray images and chemical information, will be made …

Modelo predictivo de mortalidad a largo plazo en el trasplante hepático del adulto

2015

El trasplante hepático es el tratamiento de elección de muchas hepatopatías terminales y un procedimiento que ha ido evolucionando desde sus inicios, mejorando sus resultados con el paso del tiempo. A pesar de que nuestro país es uno de los que presentan las tasas de donación más altas del mundo, debido al incremento en el número de indicaciones para la realización de un trasplante hepático, porcentaje de pacientes que fallecen en lista de espera se cifra en torno al 5 %. Por ello se continúa investigando y buscando modelos predictivos y de asignación de injertos a fin de mejorar la eficiencia global del procedimiento. En nuestro trabajo planteamos como objetivo el desarrollo de un modelo p…