Search results for "Dynamics"

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…

Thermo-Mechanical Behaviour of Flax-Fibre Reinforced Epoxy Laminates for Industrial Applications

2015

The present work describes the experimental mechanical characterisation of a natural flax fibre reinforced epoxy polymer composite. A commercial plain woven quasi-unidirectional flax fabric with spun-twisted yarns is employed in particular, as well as unidirectional composite panels manufactured with three techniques: hand-lay-up, vacuum bagging and resin infusion. The stiffness and strength behaviours are investigated under both monotonic and low-cycle fatigue loadings. The analysed material has, in particular, shown a typical bilinear behaviour under pure traction, with a knee yield point occurring at a rather low stress value, after which the material tensile stiffness is significantly r…

Quasiparticle properties of nonequilibrium gluon plasma

2018

We apply classical gluodynamics to early stages of ultrarelativistic heavy-ion collisions. We start by giving a brief overview of QCD. Then we proceed to the space-time evolution of ultrarelativistic heavy-ion collisions in the color glass condensate framework and go through the basics of real-time gluodynamics on the lattice in the temporal gauge. We study the plasmon mass scale in three- and two-dimensional systems by comparing three different methods to measure the mass scale. The methods are a formula which can be derived from Hard Thermal Loop effective theory at leading order (HTL), the effective dispersion relation (DR) and measurement of the plasma oscillation frequency triggered by th…

QCD NLO with Powheg matching and top threshold matching in WHIZARD

2016

We present the status of the automation of NLO processes within the event generator WHIZARD. The program provides an automated FKS subtraction and phase space integration over the FKS regions, while the (QCD) NLO matrix element is accessed via the Binoth Les Houches Interface from an externally linked one-loop program. Massless and massive test cases and validation are shown for several e+e- processes. Furthermore, we discuss work in progress and future plans. The second part covers the matching of the NRQCD prediction with NLL threshold resummation to the NLO continuum top pair production at lepton colliders. Both the S-wave and P-wave production of the top pair are taken into account in t…

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…

Three-dimensional core-collapse supernovae with complex magnetic structures: I. Explosion dynamics

2021

Magnetic fields can play a major role in the dynamics of outstanding explosions associated to violent events such as GRBs and hypernovae, since they provide a natural mechanism to harness the rotational energy of the central proto-neutron star and power relativistic jets through the stellar progenitor. As the structure of such fields is quite uncertain, most numerical models of MHD-driven core-collapse supernovae consider an aligned dipole as initial magnetic field, while the field's morphology can actually be much more complex. We present three-dimensional simulations of core-collapse supernovae with more realistic magnetic structures, such as quadrupolar fields and, for the first time, an…

The impact of non-dipolar magnetic fields in core-collapse supernovae

2019

The magnetic field is believed to play an important role in at least some core-collapse supernovae if its magnitude reaches $10^{15}\,\rm{G}$, which is a typical value for a magnetar. In the presence of fast rotation, such a strong magnetic field can drive powerful jet-like explosions if it has the large-scale coherence of a dipole. The topology of the magnetic field is, however, probably much more complex with strong multipolar and small-scale components and the consequences for the explosion are so far unclear. We investigate the effects of the magnetic field topology on the dynamics of core-collapse supernovae and the properties of forming proto-neutron star (PNS) by comparing pre-collap…

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…