Search results for " SIMULATIONS"

Electrical Properties of Single and Multiwall Carbon Nanotubes Under Mechanical Deformations

2004

Proteins in amorphous saccharide matrices: Structural and dynamical insights on bioprotection

2013

Bioprotection by sugars, and in particular trehalose peculiarity, is a relevant topic due to the implications in several fields. The underlying mechanisms are not yet clearly elucidated, and remain the focus of current investigations. Here we revisit data obtained at our lab on binary sugar/water and ternary protein/sugar/water systems, in wide ranges of water content and temperature, in the light of the current literature. The data here discussed come from complementary techniques (Infrared Spectroscopy, Molecular Dynamics simulations, Small Angle X-ray Scattering and Calorimetry), which provided a consistent description of the bioprotection by sugars from the atomistic to the macroscopic …

GEANT4 simulation of the neutron background of the C6D6 set-up for capture studies at n_TOF

2014

The neutron sensitivity of the C6D6 detector setup used at n_TOF facility for capture measurements has been studied by means of detailed GEANT4 simulations. A realistic software replica of the entire n_TOF experimental hall, including the neutron beam line, sample, detector supports and the walls of the experimental area has beeni mplemented in the simulations. The simulations have been analyzed in the same manner as experimental data, in particular by applying the Pulse Height Weighting Technique. The simulations have been validated against a measurement of the neutron background performed with anatC sample, showing an excellent agreement above 1 keV. At lower energies, an additional compo…

B–T phase diagram of Pd/Fe/Ir(111) computed with parallel tempering Monte Carlo

2017

We use an atomistic spin model derived from density functional theory calculations for the ultra-thin film Pd/Fe/Ir(111) to show that temperature induces coexisting non-zero skyrmion and antiskyrmion densities. We apply the parallel tempering Monte Carlo method in order to reliably compute thermodynamical quantities and the B-T phase diagram in the presence of frustrated exchange interactions. We evaluate the critical temperatures using the topological susceptibility. We show that the critical temperatures depend on the magnetic field in contrast to previous work. In total, we identify five phases: spin spiral, skyrmion lattice, ferromagnetic phase, intermediate region with finite topologic…

Characterization of a cylindrical plastic β-detector with Monte Carlo simulations of optical photons

2017

In this work we report on the Monte Carlo study performed to understand and reproduce experimental measurements of a new plastic β-detector with cylindrical geometry. Since energy deposition simulations differ from the experimental measurements for such a geometry, we show how the simulation of production and transport of optical photons does allow one to obtain the shapes of the experimental spectra. Moreover, taking into account the computational effort associated with this kind of simulation, we develop a method to convert the simulations of energy deposited into light collected, depending only on the interaction point in the detector. This method represents a useful solution when extens…

Highly-parallelized simulation of a pixelated LArTPC on a GPU

2023

The rapid development of general-purpose computing on graphics processing units (GPGPU) is allowing the implementation of highly-parallelized Monte Carlo simulation chains for particle physics experiments. This technique is particularly suitable for the simulation of a pixelated charge readout for time projection chambers, given the large number of channels that this technology employs. Here we present the first implementation of a full microphysical simulator of a liquid argon time projection chamber (LArTPC) equipped with light readout and pixelated charge readout, developed for the DUNE Near Detector. The software is implemented with an end-to-end set of GPU-optimized algorithms. The alg…

Bayesian estimation of partial population continuity using ancient DNA and spatially explicit simulations.

2017

Abstract The retrieval of ancient DNA from osteological material provides direct evidence of human genetic diversity in the past. Ancient DNA samples are often used to investigate whether there was population continuity in the settlement history of an area. Methods based on the serial coalescent algorithm have been developed to test whether the population continuity hypothesis can be statistically rejected by analysing DNA samples from the same region but of different ages. Rejection of this hypothesis is indicative of a large genetic shift, possibly due to immigration occurring between two sampling times. However, this approach is only able to reject a model of full continuity model (a tot…

DNA minor groove binders: an overview on molecular modeling and QSAR approaches

2007

Molecular recognition of DNA by small molecules and proteins is a fundamental problem in structural biology and drug design. Understanding of recognition in both sequence-selective and sequence neutral ways at the level of successful prediction of binding modes and site selectivity will be instrumental for improvements in the design and synthesis of new molecules as potent and selective gene-regulatory drugs. Minor groove is the target of a large number of non-covalent binding agents. DNA binding with specific sequences, mostly AT, takes place by means of a combination of directed hydrogen bonding to base pair edges, van der Waals interactions with the minor groove walls and generalized ele…

Parsimonious Scenario for the Emergence of Viroid-Like Replicons De Novo

2019

This article belongs to the Special Issue Viroid-2018: International Conference on Viroids and Viroid-Like RNAs. Viroids are small, non-coding, circular RNA molecules that infect plants. Different hypotheses for their evolutionary origin have been put forward, such as an early emergence in a precellular RNA World or several de novo independent evolutionary origins in plants. Here, we discuss the plausibility of de novo emergence of viroid-like replicons by giving theoretical support to the likelihood of different steps along a parsimonious evolutionary pathway. While Avsunviroidae-like structures are relatively easy to obtain through evolution of a population of random RNA sequences of fixe…

Competing species system as a qualitative model of radiation therapy

2016

To examine complex features of tumor dynamics we analyze a competing-species lattice model that takes into account the competition for nutrients or space as well as interaction with therapeutic factors such as drugs or radiation. Our model might be interpreted as a certain prey–predator system having three trophic layers: (i) the basal species that might be interpreted as nutrients; (ii) normal and tumor cells that consume nutrients, and (iii) therapeutic factors that might kill either nutrient, normal or tumor cells. Using a wide spectrum of parameters we examined survival of our species and tried to identify the corresponding dynamical regimes. It was found that the radiotherapy influence…