Search results for " density"

Erratum to: Sub-gap defect density characterization of molybdenum oxide: An annealing study for solar cell applications

2022

Unveiling the Chemistry of Higher-Order Cycloaddition Reactions within the Molecular Electron Density Theory

2022

The higher-order cycloaddition (HOCA) reaction of tropone with cyclopentadiene (Cp) has been studied within the Molecular Electron Density Theory. The Electron Localization Function (ELF) analysis of the electronic structure of tropone and Cp characterizes the structural behaviors of the two conjugated unsaturated systems, while the conceptual DFT reactivity indices classify tropone as a strong electrophile and Cp as a strong nucleophile participating in polar cycloaddition reactions of reverse electron density flux. Eight competitive reaction paths have been characterized for this cycloaddition reaction. The most favorable one allowing the formation of the formal out [6 + 4] cycloadduct ha…

Natural payload delivery of the doxorubicin anticancer drug from boron nitride oxide nanosheets

2019

International audience; We studied the behavior of doxorubicin (DOX; an anticancer drug) molecules loaded on a boron nitride oxide nanosheet (BNO-NS) using the density functional theory (DFT), time-dependent density functional theory (TDDFT), and molecular dynamic (MD) simulation methods. We found that DOX molecules in pi-pi or covalent interaction with BNO-NS preserve their optical properties in water. Moreover, the BNO-NS vector allowed stabilizing the DOX molecules on a cellular membrane contrary to isolated DOX that randomly moved in the solvent box without any interaction with the cell membrane. From these results, we conclude that hydrophilic BNO-NS represents a good candidate for DOX…

Chiral charge order in the superconductor 2H-TaS(2)

2011

Artículo escrito por un elevado número de autores, solo se referencian el que aparece en primer lugar, el nombre del grupo de colaboración, si le hubiere, y los autores pertenecientes a la UAM

Calcium binding and ionic conduction in single conical nanopores with polyacid chains: model and experiments.

2012

Calcium binding to fixed charge groups confined over nanoscale regions is relevant to ion equilibrium and transport in the ionic channels of the cell membranes and artificial nanopores. We present an experimental and theoretical description of the dissociation equilibrium and transport in a single conical nanopore functionalized with pH-sensitive carboxylic acid groups and phosphonic acid chains. Different phenomena are simultaneously present in this basic problem of physical and biophysical chemistry: (i) the divalent nature of the phosphonic acid groups fixed to the pore walls and the influence of the pH and calcium on the reversible dissociation equilibrium of these groups; (ii) the asym…

A non-linear stochastic approach of ligaments and tendons fractional-order hereditariness

2020

Abstract In this study the non-linear hereditariness of knee tendons and ligaments is framed in the context of stochastic mechanics. Without losing the possibility of generalization, this work was focused on knee Anterior Cruciate Ligament (ACL) and the tendons used in its surgical reconstruction. The proposed constitutive equations of fibrous tissues involves three material parameters for the creep tests and three material parameters for relaxation tests. One-to-one relations among material parameters estimated in creep and relaxations were established and reported in the paper. Data scattering, observed with a novel experimental protocol used to characterize the mechanics of the tissue, w…

An Innovative Structural Dynamic Identification Procedure Combining Time Domain OMA Technique and GA

2022

In this paper an innovative and simple Operational Modal Analysis (OMA) method for structural dynamic identification is proposed. It combines the recently introduced Time Domain–Analytical Signal Method (TD–ASM) with the Genetic Algorithm (GA). Specifically, TD–ASM is firstly employed to estimate a subspace of candidate modal parameters, and then the GA is used to identify the structural parameters minimizing the fitness value returned by an appropriately introduced objective function. Notably, this method can be used to estimate structural parameters even for high damping ratios, and it also allows one to identify the Power Spectral Density (PSD) of the structural excitat…

The role of plasma lipid transfer proteins in lipoprotein metabolism and atherogenesis.

2008

The plasma lipid transfer proteins promote the exchange of neutral lipids and phospholipids between the plasma lipoproteins. Cholesteryl ester transfer protein (CETP) facilitates the removal of cholesteryl esters from HDL and thus reduces HDL levels, while phospholipid transfer protein (PLTP) promotes the transfer of phospholipids from triglyceride-rich lipoproteins into HDL and increases HDL levels. Studies in transgenic mouse models and in humans with rare genetic deficiencies (CETP) or common genetic variants (CETP and PLTP) highlight the central role of these molecules in regulating HDL levels. Human CETP deficiency is associated with dramatic elevations of HDL cholesterol and apolipopr…

The dental management of patients at risk of medication-related osteonecrosis of the jaw: New paradigm of primary prevention

2018

Medication-related osteonecrosis of the jaw (MRONJ) is a serious adverse reaction of antiresorptive and antiangiogenic agents; it is a potentially painful and debilitating condition that can considerably affect the quality of life of patients. Furthermore, even if its epidemiology and pathogenesis have still not been fully clarified, several risk factors related to MRONJ have been recognized in prevention protocols. Three main risk factors are as follows: (i) the type of ONJ-related medications: antiresorptive (e.g., Bisphosphonates, Denosumab) and antiangiogenic drugs (e.g., Bevacizumab, Sunitinib); (ii) the category of patient at MRONJ risk: cancer versus non-cancer patient; (iii) the typ…

Extreme genome reduction in Buchnera spp.: Toward the minimal genome needed for symbiotic life

2002

Buchnera is a mutualistic intracellular symbiont of aphids. Their association began about 200 million years ago, with host and symbiont lineages evolving in parallel since that time. During this coevolutionary process, Buchnera has experienced a dramatic decrease of genome size, retaining only essential genes for its specialized lifestyle. Previous studies reported that genome size in Buchnera spp. is very uniform, suggesting that genome shrinkage occurred early in evolution, and that modern lineages retain the genome size of a common ancestor. Our physical mapping of Buchnera genomes obtained from five aphid lineages shows that the genome size is not conserved among them, but has been red…