Search results for " computational"

G4-DNA vs. B-DNA binding of Schiff base transition metal complexes

2014

The competitive binding of nickel(II), copper(II) and zinc(II) complexes toward B- and G4-DNA was addressed through spectroscopic titrations and rationalized by computational investigations, consisting of molecular dynamics simulations followed by density functional theory/molecular mechanics (DFT/MM) calculations [1]. The experimental DNA binding studies clearly highlight the selectivity of the compounds, in particular the nickel(II) complex, toward G4-DNA from both h-Telo and c-myc. Moreover, the compounds show biological activity against HeLa and MCF-7 cancer cell lines. Remarkably, the experimental DNA-binding affinity trend of the three metal complexes, obtained from the DNA-binding co…

DNA-Binding of NiII, CuII and ZnII Complexes of Salen Derivatives

2014

Nickel(II), copper(II) and zinc(II) complexes of N2O2 tetradentate Schiff base ligands strongly interact with B-DNA, usually by groove-binding and/or by intercalation [1]. It has been also shown that the presence of aromatic substituents on the N,N’ bridge make them suitable G-quadruplex binders [2]. In this context, we have recently investigated the binding toward duplex and G-quadruplex DNA of nickel(II), copper(II) and zinc(II) complexes of N,N’-bis-5-(triethyl ammonium methyl)-salicylidene-2,3-naphthalendiiminato) (see Figure), by spectroscopic and computational methods [3,4]. The compounds show also biological activity against human cancer cell lines. Different substituents are present…

The interaction of DNA with metal complexes: computational investigations

2012

Computational Studies of Materials for Energy Technology: CO2 Methanation, and Halloysite Carbon-Coating

2022

The models and theories of quantum chemistry are applied in order to study two kinds of materials of interest in the field of energy technology, to understand their behavior and to verify their suitability for possible application. In particular, the effect of single Ru/Fe atom deposition on the CO2 methanation reaction occurring on the Ni(111) surface, and the effect on the band gap produced by carbon atom deposition and carbon cluster accretion on the silicic surface of halloysite, have been investigated by means of the periodic and molecular flavours of density functional theory. In order to accomplish the investigations above two entirely new computer codes were written and are actually…

An order-adaptive compact approximation Taylor method for systems of conservation laws

2021

Abstract We present a new family of high-order shock-capturing finite difference numerical methods for systems of conservation laws. These methods, called Adaptive Compact Approximation Taylor (ACAT) schemes, use centered ( 2 p + 1 ) -point stencils, where p may take values in { 1 , 2 , … , P } according to a new family of smoothness indicators in the stencils. The methods are based on a combination of a robust first order scheme and the Compact Approximate Taylor (CAT) methods of order 2p-order, p = 1 , 2 , … , P so that they are first order accurate near discontinuities and have order 2p in smooth regions, where ( 2 p + 1 ) is the size of the biggest stencil in which large gradients are n…

On the modern use of the bòvedas tabicadas

2009

The paper concerns the study of the so-called “bòvedas tabicadas” (i.e. thin vaults constituted by layers of “rasillas” suitably superimposed) based on the results obtained by specific experimental investigations effected on the material of which they are constituted as well as on a vault that is still working. In particular, aim of the present research is the implementation of a first analysis of the structure in its present configuration (often unusable), with the purpose to evaluate the real structure serviceability related to the prescribed intensity of the acting loads, and moreover the execution of a new second analysis of the same structure but suitably reinforced by placing further …

FE modeling of Partially Steel-Jacketed (PSJ) RC columns using CDP model

2018

This paper deepens the finite element modeling (FEM) method to reproduce the compressive behavior of partially steel-jacketed (PSJ) RC columns by means of the Concrete Damaged Plasticity (CDP) Model available in ABAQUS software. Although the efficiency of the CDP model is widely proven for reinforced concrete columns at low confining pressure, when the confinement level becomes high the standard plasticity parameters may not be suitable to obtain reliable results. This paper deals with these limitations and presents an analytically based strategy to fix the parameters of the Concrete Damaged Plasticity (CDP) model. Focusing on a realistic prediction of load-bearing capacity of PSJ RC column…

Algorithmic paradigms for stability-based cluster validity and model selection statistical methods, with applications to microarray data analysis

2012

AbstractThe advent of high throughput technologies, in particular microarrays, for biological research has revived interest in clustering, resulting in a plethora of new clustering algorithms. However, model selection, i.e., the identification of the correct number of clusters in a dataset, has received relatively little attention. Indeed, although central for statistics, its difficulty is also well known. Fortunately, a few novel techniques for model selection, representing a sharp departure from previous ones in statistics, have been proposed and gained prominence for microarray data analysis. Among those, the stability-based methods are the most robust and best performing in terms of pre…

Virtual Element based formulations for computational materials micro-mechanics and homogenization

2021

In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics, which has emerged as an effective tool both to understand the influence of complex microstructure on the macro-mechanical response of engineering materials and to tailor-design innovative materials for specific applications through a proper modification of their microstructure. While the classical continuum approximation does not account for microstructural details within the material, computational micromechanics allows detailed modelling of a heterogeneous…

Virtual Element Method: Micro-Mechanics Applications

2020

In this contribution we present an application of the lowest order Virtual Element Method (VEM) to the problem of material computational homogenization. Material homogenization allows retrieving material properties through suitable volume averaging procedures, starting from a detailed representation of the micro-constituents of the considered material. The representation of such microstructure constitutes a remarkable effort in terms of data/mesh preparation, especially when there is not evident microstructural regularity. For such a reason, computational micromechanics may represent a challenging benchmark for showing the potential of VEM. In this contribution, polycrystalline materials ar…