Search results for "modeling"

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…

The developmental dynamics of task-avoidant behavior and math performance in kindergarten and elementary school

2012

Besides cognitive factors, children's learning at school may be influenced by more dynamic phenomena, such as motivation and achievement-related task-avoidant behavior. The present study examined the developmental dynamics of task-avoidant behavior and math performance from kindergarten to Grade 4. A total of 225 children were tested for their arithmetic skills in kindergarten and in Grades 1, 2, and 4 of elementary school. Children's task-avoidant behavior in learning situations was rated by their teachers. The results of latent growth curve analyses showed that math performance and task-avoidant behavior develop in tandem: an increase in task-avoidant behavior was related to less improvem…

The development of students ́ physical education motivation and physical activity : a 3.5-year longitudinal study across grades 6 to 9

2011

The relationships among motivational climate, perceived competence, physical performance, and affects during physical education fitness testing lesso…

2021

Despite the prominence of fitness testing in school physical education (PE), there is a sparsity of research examining the antecedents of students’ affective experiences during fitness testing lessons. This study aimed to investigate the associations among task- and ego-involving motivational climates, perceived physical competence, physical performance, enjoyment, and anxiety during two different types of PE fitness testing lessons. Altogether, 645 Finnish students from Grade 5 (50% boys, Mage = 11.2, SD = 0.36) and Grade 8 (47% boys, Mage = 14.2, SD = 0.35) participated in two fitness testing lessons with different content (lesson 1: 20-meter shuttle run test and a test of flexibility; l…

Représentation, analyse et caractérisation de surfaces rugueuses

2020

Nous présentons un projet de recherche dans lequel, nous proposons d’aborder la problématique de la représentation numérique, de l’analyse et de la caractérisation de surfaces rugueuses. La rugosité est un concept complexe, par nature multi-échelle et reposant sur l’étude du comportement local d’une surface dans un voisinage donné. Son évaluation sur les surfaces est essentielle pour de nombreux problèmes expérimentaux. Cela explique les nombreuses études réalisées dans les domaines applicatifs liés à la physique et la mécanique, là où le contrôle et la maîtrise de l’état des surfaces constituent un besoin majeur pour les industriels. Un grand nombre de paramètres conventionnels normalisés …

FE-Meshless multiscale non linear analysis of masonry structures

2014

The role of osteoprotegerin in the crosstalk between vessels and bone: Its potential utility as a marker of cardiometabolic diseases

2018

International audience; Among the numerous molecules that are being studied for their potential utility as biomarkers of cardiovascular diseases, much interest has been shown in the superfamily of tumor necrosis factor (TNF) receptors. Members of this family include osteoprotegerin (OPG) and its ligands, which are receptor activators of nuclear factor κB ligand (RANKL) and TNF-related apoptosis-inducing ligand (TRAIL). These signals may be expressed and regulated, and their functions could be involved in several physiological and pathological processes. The relationship between bone regulatory proteins and vascular biology has attracted attention, and it has been suggested that OPG may medi…

FRI0150 Mtor blockade by rapamycin decreases arthritis and spondylitis development and severity in hla-b27 transgenic rats

2018

Career situation of first and presenting author Student for a master or a PhD. Introduction TNF and IL-17A have been demonstrated as key inflammatory cytokines in Spondyloarthritis (SpA), whereas targeting bone remodeling remains an unmet clinical need in SpA. The mammalian target of rapamycin (mTOR) regulates IL-17 expression and osteogenesis and could therefore be a promising therapeutic target in SpA. Objectives To investigate if blockade of mTOR with rapamycin inhibits the pathological processes in inflammation and bone in SpA. Methods Cytokines were measured by ELISA in the supernatant from SpA patient PBMCs stimulated with anti-CD3/CD28, with various concentrations of rapamycin. SpA F…