Search results for " Dynamic"
showing 10 items of 4727 documents
Consensus modelling and molecular dynamics studies for the identification of novel telomerase inhibitors as anti-cancer agents
2018
Telomerase plays an important role in early stages of life-maintaing telomere and chromosomal integrity of frequently dividing cells. It turns dormant in most somatic cells during adulthood. However, in cancer cells, telomerase gets reactivated and works tirelessly to maintain the length of telomeres, leading to immortality of cells. Hence, in this study, we have used a combined ligand-based and structure based drug design approach for the identification of novel telomerase inhibitors as anti-cancer agents. We have generated ligand-based QSAR models and structure-based pharmacophores models, according our recent MYSHAPE approach (1), and validated exhaustively. The validated models were use…
Effect of ligand-binding on protein function
2014
Photobleaching and Recovery Kinetics of a Palette of Carbon Nanodots Probed by In Situ Optical Spectroscopy
2022
Carbon dots (CDs) are a family of fluorescent nanoparticles displaying a wide range of interesting properties, which make them attractive for potential applications in different fields like bioimaging, photocatalysis, and many others. However, despite many years of dedicated studies, wide variations exist in the literature concerning the reported photostability of CDs, and even the photoluminescence mechanism is still unclear. Furthermore, an increasing number of recent studies have highlighted the photobleaching (PB) of CDs under intense UV or visible light beams. PB phenomena need to be fully addressed to optimize practical uses of CDs and can also provide information on the fundamental m…
New Insights into Segmental Packing, Chain Dynamics and Thermomechanical Performance of Aliphatic Polyurea Composites: Comparison between Silica Oxid…
2021
Polyurea (PU) is intrinsically reinforced by its microphase-separated morphology, giving its excellent mechanical properties. In this study, it is shown how a high-index PU formulation applies easy diffusion of hard segments into the soft phase of the PU matrix and tune its chain mobility. Moreover, the interaction of micro (>100 nm), nano (<100 nm) fillers with the microdomains and their thermomechanical properties are unraveled. Herein, nanosilica oxide (NS) and micro titanium (III) oxide (Ti2O3) are incorporated at low loadings into a solvent-free two-component aliphatic PU via insitu polymerization. While NS achieves an interfacial interaction with urea groups and forms a tight ha…
A two-phase insertion technique of unexpected customers for a dynamic dial-a-ride problem
2006
Abstract This work deals with a dynamic dial-a-ride problem with time window constraints. In particular, new unplanned requests for service may arise at a vehicle stop and the driver must decide in real-time whether to accept or reject them. For this problem, we have developed a two-phase insertion algorithm based on route perturbations: the first phase, which is run off-line when the vehicle moves between two successive stops, aims at creating a feasible neighborhood of the current route; while the second phase, which is run in real-time every time a new request occurs, inserts, when possible, the delivery stop of the new customer in the current route.
Parametric sensitivity of a CFD model concerning the hydrodynamics of trickle-bed reactor (TBR)
2016
Abstract The aim of the present study was to investigate the sensitivity of a multiphase Eulerian CFD model with respect to relations defining drag forces between phases. The mean relative error as well as standard deviation of experimental and computed values of pressure gradient and average liquid holdup were used as validation criteria of the model. Comparative basis for simulations was our own data-base obtained in experiments carried out in a TBR operating at a co-current downward gas and liquid flow. Estimated errors showed that the classical equations of Attou et al. (1999) defining the friction factors Fjk approximate experimental values of hydrodynamic parameters with the best agre…
Ultrafast solvent-assisted level crossing in 1-Naphthol
2013
The nonadiabatic inversion dynamics of the energetic order of the electronic excited states of the photoacid 1-naphthol have been revealed by ultrafast spectroscopy on a femtosecond timescale (see picture; IC=internal conversion). The energetic order of the excited states La and Lb of 1-naphthol is reversed in 60 fs in polar dimethyl sulfoxide solvent.
Dynamic Modeling for Environmental Processes: A Case Study of Lake Engure
2014
Abstract This focus of the study was on system dynamic models that could be useful for modelling environmental processes in Lake Engure. The paper considers the system dynamic model development principles, the most important elements and structure. The aim of the study was to describe possible methods of ecosystem process modelling that allow to represent the actual state of ecosystems and provide opportunities to predict further processes. The methods of ecosystem modelling considered in the paper reveal interactive factors of anthropogenic and environmental processes that influence changes in ecosystems. System dynamic models indicate not only interactions between various factors in the e…
The roles of achievement-related behaviours and parental beliefs in children´s mathematical performance
2003
This study aimed to investigate the developmental dynamics between children's mathematical performance, the task-focused versus task-avoidant behaviours they show in the classroom, and their parents' beliefs concerning their school competence. The mathematical performance of 111 six- to seven-year-old children was tested, and their task-focused versus task-avoidant behaviours were rated by their teachers four times during their first school year. Parents filled in questionnaires measuring their skill-specific and general beliefs about their children's school competencies at the beginning and at the end of the school year. The results showed that parents' beliefs in their children's general …