Search results for " modeling."
showing 10 items of 2251 documents
Successful aerobic bioremediation of groundwater contaminated with higher chlorinated phenols by indigenous degrader bacteria
2018
The xenobiotic priority pollutant pentachlorophenol has been used as a timber preservative in a polychlorophenol bulk synthesis product containing also tetrachlorophenol and trichlorophenol. Highly soluble chlorophenol salts have leaked into groundwater, causing severe contamination of large aquifers. Natural attenuation of higher-chlorinated phenols (HCPs: pentachlorophenol + tetrachlorophenol) at historically polluted sites has been inefficient, but a 4-year full scale in situ biostimulation of a chlorophenol-contaminated aquifer by circulation and re-infiltration of aerated groundwater was remarkably successful: pentachlorophenol decreased from 400 μg L−1 to <1 μg L−1 and tetrachlorophen…
Engineering approaches in siRNA delivery.
2017
siRNAs are very potent drug molecules, able to silence genes involved in pathologies development. siRNAs have virtually an unlimited therapeutic potential, particularly for the treatment of inflammatory diseases. However, their use in clinical practice is limited because of their unfavorable properties to interact and not to degrade in physiological environments. In particular they are large macromolecules, negatively charged, which undergo rapid degradation by plasmatic enzymes, are subject to fast renal clearance/hepatic sequestration, and can hardly cross cellular membranes. These aspects seriously impair siRNAs as therapeutics. As in all the other fields of science, siRNAs management ca…
Are the Motives for Food Choices Different in Orthorexia Nervosa and Healthy Orthorexia?
2019
Recent research points to the bidimensional nature of orthorexia, with one dimension related to interest in healthy eating (healthy orthorexia) and another dimension related to a pathological preoccupation with eating healthily (orthorexia nervosa). Research was needed to provide further support for this differentiation. We examined the food-choice motives related to both aspects of orthorexia. Participants were 460 students from a Spanish university who completed the Teruel Orthorexia Scale and the Food Choice Questionnaire. By means of structural equation modeling, we analyzed the relationship between orthorexia, food-choice motives, gender, body mass index, and age. The motives predictin…
Predicting limiting 'free sugar' consumption using an integrated model of health behavior.
2019
Excess intake of 'free sugars' is a key predictor of chronic disease, obesity, and dental ill health. Given the importance of determining modifiable predictors of free sugar-related dietary behaviors, we applied the integrated behavior change model to predict free sugar limiting behaviors. The model includes constructs representing 'reasoned' or deliberative processes that lead to action (e.g., social cognition constructs, intentions), and constructs representing 'non-conscious' or implicit processes (e.g., implicit attitudes, behavioral automaticity) as predictors of behavior. Undergraduate students (N = 205) completed measures of autonomous and controlled motivation, the theory of planned…
Molecular basis of SARS-CoV-2 infection and rational design of potential antiviral agents: Modeling and simulation approaches
2020
International audience; The emergence in late 2019 of the coronavirus SARS-CoV-2 has resulted in the breakthrough of the COVID-19 pandemic that is presently affecting a growing number of countries. The development of the pandemic has also prompted an unprecedented effort of the scientific community to understand the molecular bases of the virus infection and to propose rational drug design strategies able to alleviate the serious COVID-19 morbidity. In this context, a strong synergy between the structural biophysics and molecular modeling and simulation communities has emerged, resolving at the atomistic level the crucial protein apparatus of the virus and revealing the dynamic aspects of k…
The Binding Mechanism of Epolactaene to Hsp60 Unveiled by in Silico Modelling
2016
Molecular Dynamics (MD) simulations and DFT/MM calculations were performed in order to rationalize available experimental results and to provide structural details on the binding mechanism of Epolactaene (EPO) to the 60 KDa Heat Shock Protein (Hsp60). The available crystal structure of Hsp60 represents the last step of the chaperone folding cycle, while the Hsp60-EPO complex was obtained by using a homology model of Hsp60, in order to simulate a state related to the beginning of the folding cycle (Rs1). The results of MD simulations point out that EPO shows the highest binding affinity for the empty ATP binding site. The presence of ATP opens a channel that allows the entrance of both EPO d…
Psychometric properties of the Satisfaction with Job Life Scale in Portuguese workers: A systematic study based on the IRT and CFA modeling
2020
Job satisfaction is related to better physical and mental health, as well as to factors specifically related to work. In this context, the measurement of work satisfaction is important for organizations that profess an interest in engaged and satisfied workers. Therefore, this study aims to examine the psychometric properties of the Satisfaction with Job Life Scale (SWJLS) in Portuguese workers by combining the procedures of the Classical Test Theory (CTT) and the Item Response Theory (IRT). Specifically, internal structure of the scale was studied, its reliability (consistency), correlations with other measures of wellbeing (life satisfaction, loneliness, emotional wellbeing at work, and j…
Parallel Pairwise Epistasis Detection on Heterogeneous Computing Architectures
2016
This is a post-peer-review, pre-copyedit version of an article published in IEEE Transactions on Parallel and Distributed Systems. The final authenticated version is available online at: http://dx.doi.org/10.1109/TPDS.2015.2460247. [Abstract] Development of new methods to detect pairwise epistasis, such as SNP-SNP interactions, in Genome-Wide Association Studies is an important task in bioinformatics as they can help to explain genetic influences on diseases. As these studies are time consuming operations, some tools exploit the characteristics of different hardware accelerators (such as GPUs and Xeon Phi coprocessors) to reduce the runtime. Nevertheless, all these approaches are not able t…
Measuring spectrally-resolved information transfer.
2020
Information transfer, measured by transfer entropy, is a key component of distributed computation. It is therefore important to understand the pattern of information transfer in order to unravel the distributed computational algorithms of a system. Since in many natural systems distributed computation is thought to rely on rhythmic processes a frequency resolved measure of information transfer is highly desirable. Here, we present a novel algorithm, and its efficient implementation, to identify separately frequencies sending and receiving information in a network. Our approach relies on the invertible maximum overlap discrete wavelet transform (MODWT) for the creation of surrogate data in t…
Discovering Differential Equations from Earth Observation Data
2020
Modeling and understanding the Earth system is a constant and challenging scientific endeavour. When a clear mechanistic model is unavailable, complex or uncertain, learning from data can be an alternative. While machine learning has provided excellent methods for detection and retrieval, understanding the governing equations of the system from observational data seems an elusive problem. In this paper we introduce sparse regression to uncover a set of governing equations in the form of a system of ordinary differential equations (ODEs). The presented method is used to explicitly describe variable relations by identifying the most expressive and simplest ODEs explaining data to model releva…