Computational insight on the interaction of common blood proteins with gold nanoparticles

Protein interactions with engineered gold nanoparticles (AuNPs) and the consequent formation of the protein corona are very relevant and poorly understood biological phenomena. The nanoparticle coverage affects protein binding modalities, and the adsorbed protein sites influence interactions with other macromolecules and cells. Here, we studied four common blood proteins, i.e., hemoglobin, serum albumin, α1-antiproteinase, and complement C3, interacting with AuNPs covered by hydrophobic 11-mercapto-1-undecanesulfonate (MUS). We use Molecular Dynamics and the Martini coarse−grained model to gain quantitative insight into the kinetics of the interaction, the physico-chemical characteristics of the binding site, and the nanoparticle adsorption capacity. Results show that proteins bind to MUS−capped AuNPs through strong hydrophobic interactions and that they adapt to the AuNP surfaces to maximize the contact surface, but no dramatic change in the secondary structure of the proteins is observed. We suggest a new method to calculate the maximum adsorption capacity of capped AuNPs based on the effective surface covered by each protein, which better represents the realistic behavior of these systems

Multiscale Molecular Dynamics Simulation of Multiple Protein Adsorption on Gold Nanoparticles

A multiscale molecular dynamics simulation study has been carried out in order to provide in-depth information on the adsorption of hemoglobin, myoglobin, and trypsin over citrate-capped AuNPs of 15 nm diameter. In particular, determinants for single proteins adsorption and simultaneous adsorption of the three types of proteins considered have been studied by Coarse-Grained and Meso-Scale molecular simulations, respectively. The results, discussed in the light of the controversial experimental data reported in the current experimental literature, have provided a detailed description of the (i) recognition process, (ii) number of proteins involved in the early stages of corona formation, (iii) protein competition for AuNP adsorption, (iv) interaction modalities between AuNP and protein binding sites, and (v) protein structural preservation and alteration

Computational insights into the binding of monolayer-capped gold nanoparticles onto amyloid-\u3b2 fibrils

Amyloids-\u3b2 (A\u3b2) fibrils are involved in several neurodegenerative diseases. In this study, atomistic molecular dynamics simulations have been used to investigate how monolayer-protected gold nanoparticles interact with A\u3b2(1-40) and A\u3b2(1-42) fibrils. Our results show that small gold nanoparticles bind with the external side of amyloid-\u3b2 fibrils that is involved in the fibrillation process. The binding affinity, studied for both kinds of fibrils as a function of the monolayer composition and the nanoparticle diameter, is modulated by hydrophobic interactions and ligand monolayer conformation. Our findings thus show that monolayer-protected nanoparticles are good candidates to prevent fibril aggregation and secondary nucleation or to deliver drugs to specific fibril regions

Multilocus sequence typing of the pathogenic fungus Aspergillus fumigatus

A multilocus sequence typing (MLST) scheme was devised for Aspergillus fumigatus. The system involved sequencing seven gene fragments and was applied to a panel of 100 isolates of A. fumigatus from diverse sources. Thirty different sequence types were found among the 100 isolates, and 93% of the isolates differed from the other isolates by only one allele sequence, forming a single clonal cluster as indicated by the eBURST algorithm. The discriminatory power of the MLST method was only 0.93. These results strongly indicate that A. fumigatus is a species of a relatively recent origin, with low levels of sequence dissimilarity. Typing methods based on variable numbers of tandem repeats offer higher levels of strain discrimination. Mating type data for the 100 isolates showed that 71 isolates were type MAT1-2 and 29 isolates were MAT1-1

Antennas and photovoltaic panels: Toward a green Internet of Things

The perspective of a wide use of green power motivates the scientific community to study the possibility of fabricating integrated stand-alone devices. In particular, solar energy is one of the most promising renewable powers, and it is widely used in autonomous wireless communication systems. Specifically, integration of sensors and antennas in a solar panel represents a challenge for future technology. In this paper, the feasibility of a single integrated autonomous device equipped with WiFi capability is analyzed, discussing its potentiality in the framework of the Internet of Things

phaseless tomographic inverse scattering in banach spaces

In conventional microwave imaging, a hidden dielectric object under test is illuminated by microwave incident waves and the field it scatters is measured in magnitude and phase in order to retrieve the dielectric properties by solving the related non-homogenous Helmholtz equation or its Lippmann-Schwinger integral formulation. Since the measurement of the phase of electromagnetic waves can be still considered expensive in real applications, in this paper only the magnitude of the scattering wave fields is measured in order to allow a reduction of the cost of the measurement apparatus. In this respect, we firstly analyse the properties of the phaseless scattering nonlinear forward modelling operator in its integral form and we provide an analytical expression for computing its Frechet derivative. Then, we propose an inexact Newton method to solve the associated nonlinear inverse problems, where any linearized step is solved by a Lp Banach space iterative regularization method which acts on the dual space Lp* . Indeed, it is well known that regularization in special Banach spaces, such us Lp with 1 < p < 2, allows to promote sparsity and to reduce Gibbs phenomena and over-smoothness. Preliminary results concerning numerically computed field data are shown

The use of chest magnetic resonance imaging in interstitial lung disease: A systematic review

Thin-slices multi-detector computed tomography (MDCT) plays a key role in the differential diagnosis of interstitial lung disease (ILD). However, thin-slices MDCT has a limited ability to detect active inflammation, which is an important target of newly developed ILD drug therapy. Magnetic resonance imaging (MRI), thanks to its multi-parameter capability, provides better tissue characterisation than thin-slices MDCT. Our aim was to summarise the current status of MRI applications in ILD and to propose an ILD-MRI protocol. A systematic literature search was conducted for relevant studies on chest MRI in patients with ILD. We retrieved 1246 papers of which 55 original papers were selected for the review. We identified 24 studies comparing image quality of thin-slices MDCT and MRI using several MRI sequences. These studies described new MRI sequences to assess ILD parenchymal abnormalities, such as honeycombing, reticulation and ground-glass opacity. Thin-slices MDCT remains superior to MRI for morphological imaging. However, recent studies with ultra-short echo-time MRI showed image quality comparable to thin-slices MDCT. Several studies demonstrated the added value of chest MRI by using functional imaging, especially to detect and quantify inflammatory changes. We concluded that chest MRI could play a role in ILD patients to differentiate inflammatory and fibrotic changes and to assess efficacy of new ILD drugs

Role of OPRM1, clinical and anthropometric variants in neonatal pain reduction

An increased awareness on neonatal pain-associated complications has led to the development of pain scales adequate to assess the level of pain experienced by newborns such as the ABC score. A commonly used analgesic procedure is to administer a 33% oral dextrose solution to newborns prior to the painful intervention. Although this procedure is very successful, not in all subjects it reaches complete efficacy. A possible explanation for the different response to the treatment could be genetic variability. We have investigated the genetic variability of the OPRM1 gene in 1077 newborns in relation to non-pharmacologic pain relief treatment. We observed that the procedure was successful in 966 individuals and there was no association between the genotypes and the analgesic efficacy when comparing individuals that had an ABC score = 0 and ABC score &gt;0. However, considering only the individuals with ABC score&gt;0, we found that the homozygous carriers of the G allele of the missense variant SNP rs1799971 (A118G) showed an interesting association with higher ABC score. We also observed that individuals fed with formula milk were more likely to not respond to the analgesic treatment compared to those that had been breastfed

The role of time-resolved imaging of contrast kinetics (TRICKS) magnetic resonance angiography (MRA) in the evaluation of head-neck vascular anomalies: A preliminary experience

Objectives: In this preliminary report, we describe our experience with time-resolved imaging of contrast kinetics-MR angiography (TRICKS-MRA) in the assessment of head-neck vascular anomalies (HNVAs). Methods: We prospectively studied six consecutive patients with clinically suspected or diagnosed HNVAs. All of them underwent TRICKS-MRA of the head and neck as part of the routine for treatment planning. A digital subtraction angiography (DSA) was also performed. Results: TRICKS-MRA could be achieved in all cases. Three subjects were treated based on TRICKS-MRA imaging findings and subsequent DSA examination. In all of them, DSA confirmed the vascular architecture of HNVAs shown by TRICKS-MRA. In the other three patients, a close follow up to assess the evolution of the suspected haemangioma was preferred. Conclusions: TRICKS sequences add important diagnostic information in cases of HNVAs, helpful for therapeutic decisions and post-treatment follow up. We recommend TRICKSMRA use (if technically possible) as part of routine MRI protocol for HNVAs, representing a possible alternative imaging tool to conventional DSA