Miracle-dz/UniFAR-FTUs huggingface dataset:
Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies

We present dynamical studies of the dissociation of polycyclic aromatic hydrocarbon (PAH) radical cations in their ground electronic states with significant internal energy. Molecular dynamics simulations are performed, the electronic structure being described on-the-fly at the self-consistent-charge density functional-based tight binding (SCC–DFTB) level of theory. The SCC–DFTB approach is first benchmarked against DFT results. Extensive simulations are achieved for naphthalene , pyrene and coronene at several energies. Such studies enable one to derive significant trends on branching ratios, kinetics, structures and hints on the formation mechanism of the ejected neutral fragments. In particular, dependence of branching ratios on PAH size and energy were retrieved. The losses of H and C2H2 (recognized as the ethyne molecule) were identified as major dissociation channels. The H/C2H2 ratio was found to increase with PAH size and to decrease with energy. For , which is the most interesting PAH from the astrophysical point of view, the loss of H was found as the quasi-only channel for an internal energy of 30 eV. Overall, in line with experimental trends, decreasing the internal energy or increasing the PAH size will favour the hydrogen loss channels with respect to carbonaceous fragments. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.
Nanobody: The “Magic Bullet” for Molecular Imaging?

Molecular imaging involves the non-invasive investigation of biological processes in vivo at the cellular and molecular level, which can play diverse roles in better understanding and treatment of various diseases. Recently, single domain antigen-binding fragments known as 'nanobodies' were bioengineered and tested for molecular imaging applications. Small molecular size (~15 kDa) and suitable configuration of the complementarity determining regions (CDRs) of nanobodies offer many desirable features suitable for imaging applications, such as rapid targeting and fast blood clearance, high solubility, high stability, easy cloning, modular nature, and the capability of binding to cavities and difficult-to-access antigens. Using nanobody-based probes, several imaging techniques such as radionuclide-based, optical and ultrasound have been employed for visualization of target expression in various disease models. This review summarizes the recent developments in the use of nanobody-based probes for molecular imaging applications. The preclinical data reported to date are quite promising, and it is expected that nanobody-based molecular imaging agents will play an important role in the diagnosis and management of various diseases.
Using Blockchain Technology to Build Trust in Sharing LoRaWAN IoT

With1 the rapid growth of the internet of things (IoT) market and requirement, low power wide area (LPWA) technologies have become popular. In various LPWA technologies, Narrow Band IoT (NB-IoT) and long range (LoRa) are two main leading competitive technologies. Comparing to NB-IoT network that mainly built and managed by mobile network operators, LoRa wide-area network (LoRaWAN) is mainly operated by private companies or organizations, which will bring the trust issues between application customers and network operations. In this paper, we proposed a blockchain technology based solution to build an open, trusted, decentralized and tamper-proof system for LoRaWAN. To the best of our knowledge, this is the first work that integrating blockchain technology and LoRaWAN IoT technology.
Robust Registration of Multimodal Remote Sensing Images Based on Structural Similarity

Automatic registration of multimodal remote sensing data [e.g., optical, light detection and ranging (LiDAR), and synthetic aperture radar (SAR)] is a challenging task due to the significant nonlinear radiometric differences between these data. To address this problem, this paper proposes a novel feature descriptor named the histogram of orientated phase congruency (HOPC), which is based on the structural properties of images. Furthermore, a similarity metric named HOPCncc is defined, which uses the normalized correlation coefficient (NCC) of the HOPC descriptors for multimodal registration. In the definition of the proposed similarity metric, we first extend the phase congruency model to generate its orientation representation and use the extended model to build HOPCncc. Then, a fast template matching scheme for this metric is designed to detect the control points between images. The proposed HOPCncc aims to capture the structural similarity between images and has been tested with a variety of optical, LiDAR, SAR, and map data. The results show that HOPCncc is robust against complex nonlinear radiometric differences and outperforms the state-of-the-art similarities metrics (i.e., NCC and mutual information) in matching performance. Moreover, a robust registration method is also proposed in this paper based on HOPCncc, which is evaluated using six pairs of multimodal remote sensing images. The experimental results demonstrate the effectiveness of the proposed method for multimodal image registration.
Doppler echocardiography in athletes from different sports

Background Studies have shown cardiac changes induced by intense and regular physical activity. The purpose of this study was to evaluate cardiac structures and function in soccer players, cyclists and long-distance runners, and compare them with non-athlete controls. Material/Methods Cardiac structural, systolic, and diastolic function parameters in 53 athletes and 36 non-athlete controls were evaluated by Doppler echocardiography. Results Athletes presented higher left atrial volume, left ventricular (LV) thickness, and LV and right ventricular (RV) diastolic diameters (LVDD and RVDD, respectively) compared to non-athletes. Left atrium and LVDD were higher in cyclists than runners, and RVDD was higher in cyclists than soccer players. LV mass index was higher in athletes, and cyclists had higher values than runners and soccer players. LV systolic function did not differ significantly between groups. The only altered index of LV diastolic function was a higher E/A ratio in cyclists compared to controls. There was no difference in LV E/E’ ratio. RV systolic function evaluated by tissue Doppler imaging was higher in cyclists and soccer players than runners. There were no conclusive differences in RV diastolic function. Conclusions Soccer players, runners and cyclists had remodeling of left and right ventricular structures compared to controls. Cardiac remodeling was more intense in cyclists than runners and soccer players.
Prediction and Modeling of Effects on the QTc Interval for Clinical Safety Margin Assessment, Based on Single-Ascending-Dose Study Data with AZD3839

Corrected QT interval (QTc) prolongation in humans is usually predictable based on results from preclinical findings. This study confirms the signal from preclinical cardiac repolarization models (human ether-a-go-go-related gene, guinea pig monophasic action potential, and dog telemetry) on the clinical effects on the QTc interval. A thorough QT/QTc study is generally required for bioavailable pharmaceutical compounds to determine whether or not a drug shows a QTc effect above a threshold of regulatory interest. However, as demonstrated in this AZD3839 [(S)-1-(2-(difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine hemifumarate] single-ascending-dose (SAD) study, high-resolution digital electrocardiogram data, in combination with adequate efficacy biomarker and pharmacokinetic data and nonlinear mixed effects modeling, can provide the basis to safely explore the margins to allow for robust modeling of clinical effect versus the electrophysiological risk marker. We also conclude that a carefully conducted SAD study may provide reliable data for effective early strategic decision making ahead of the thorough QT/QTc study.
Extended-spectrum Beta-lactamase Orthopedic Wound Infections in Nigeria

Background: Extended-spectrum beta-lactamase (ESBL)-producing Gram-negative bacteria are emerging and impacting significantly on the management of patients and hospital costs. Besides, they are not being routinely sought after in diagnostic laboratories thus contributing to treatment failure. Materials and Methods: Bacterial isolates from wounds of 45 patients were identified using commercial identification kits and antibiotic susceptibility was evaluated by the Bauer-Kirby method. Screening and phenotypic confirmation of ESBL production were done as prescribed by the Clinical and Laboratory Standards Institute. The conjugation experiment was performed by the mating assay in broth between the ESBL producers and E. coli ATCC 25922 as the recipient. Results: Out of 102 Gram-negative bacteria isolated, 36 were positive for ESBL mainly of the Enterobacteriaceae family (33) and the rest were oxidase-positive bacilli (3). The predominant bacteria were Klebsiella spp. and E. coli. Others were Serratia rubidae, Citrobacter freundii, Morganella morgannii, Proteus spp. , Providencia stuartii, and Enterobacter spp. There was a significant association between treatment with third-generation cephalosporins (3GCs) and isolation of ESBLs (P=0.0020). The ESBL producers were multiply resistant and moderately sensitive to colistin. The conjugation experiment showed that the ESBL gene was transferred horizontally and tetracycline, cotrimoxazole, nitrofurantoin, gentamicin, and aztreonam resistance genes were co-transferred. No mortality was recorded but the mean length of stay in the hospital was 82 days. Conclusion: The development and spread of ESBL among Gram-negative bacteria and possible horizontal transfer calls for concern, especially in view of treatment failure, high treatment cost, and consequent discomfort to patients.
Express analysis of actual bluntness of AFM probe tips

The Atomic Force Microscope (AFM) is an invention that has enabled a significant number of studies and discoveries in the field of nanotechnology. It is well-known that the resolution of AFM-based applications is critically dependent on the tip bluntness of the probe utilised. Numerous researchers have proposed different approaches to assess the condition of AFM probe tips. In spite of these efforts, further advances are still needed for the express analysis of the bluntness of such tips. In this context, the overall aim of the research work presented in this Thesis was to investigate a novel in-situ technique for assessing the apex condition of AFM tips. In particular, this technique relies on the analysis of depth-sensing data obtained from the nanoindentation of the probe tip into a soft elastic sample. Nanoindentation is a process that is readily implemented on AFM devices. For this reason, the proposed technique could be a fast an efficient approach for deciding when AFM probes should be replaced. The theoretical argument on which the technique is based is that the current shape of the tip apex in its working position within an AFM device can be approximated as a power-law function and that the exponent of this function can be used as a quantitative measure of the tip bluntness. Based on this approximation and the use of the self-similar (scaling) approach to depth-sensing indentation, it is possible to extract this bluntness parameter, herein also referred to as the degree of tip bluntness, from AFM nanoindentation data. The practical implementation of this technique was realised using a commercial AFM device and commercial probes. The actual geometry of the apex of these probe was also studied in details using additional experimental methods via the use of Scanning Electron Microscopy and also via the so-called “reverse imaging” method to obtain two- and three-dimensional data about the tip apex of these probes. Among the different iv contributions made from the work carried out in this research, the most important conclusion is that a good agreement was found between values of the bluntness parameter evaluated by the proposed technique and the effective bluntness obtained from analysing the actual three dimensional geometry of the AFM tips. Thus, it can be argued that the technique put forward in this work for the express analysis of the bluntness of AFM probe tips using depth-sensing nanoindentation can be considered as a valid method when assessing the condition of AFM probes
Study of refractive errors in medical students

Introduction: Refractive errors are apparently more prevalent among the high educational group and have become a huge economic and social burden.1 Materials and Methods: The study was conducted at Era’s Lucknow Medical College and Hospital and included 420 medical students of consecutive 4ys (2013-2016). Refractive error was assessed under cycloplegia using Snellen’s visual acquity drum and streak retinoscope. The students were categorized according to their refractive error and the prevalence was calculated. Results: Of 420 students 54% had refractive error. Of these 77.7% had myopia, 8.4% had hypermetropia and 1.7% had astigmatism. Myopes were further divided into mild moderate & severe. It was found that 62.8% had mild, 35.4% had moderate and 13.7% had severe myopia. Conclusion: The commonest refractive error among medical students is myopia of varying grades. Keywords: Medical students, Myopia, Refractive error.
Optical properties of guanine from 2 to 82 eV.

Direct reflectance measurements have been carried out on thin solid guanine films over a range of photon energies extending from 2 to 82 eV. Over this range these measurements, along with a Kramers-Kronig analysis, yield the complex refractive index n, the complex dielectric function e, and the energy loss function $-{\rm Im}(1/\tilde{\epsilon})$ . The structure observed in the dielectric functions is associated with π → π* transitions for energies less than ∼9 eV and with σ → σ* transitions at higher energies. A pronounced peak in the energy loss function near 25 eV is explained in terms of the collective behavior of the loosely bound electrons. This peak lies at a significantly higher energy than does a corresponding peak calculated from the directly measured energy loss spectrum. Possible reasons for this discrepancy are discussed.
Diverse Patterns of Myocardial Fibrosis in Lifelong, Veteran Endurance Athletes

This study examined the cardiac structure and function of a unique cohort of documented lifelong, competitive endurance veteran athletes (>50 yr). Twelve lifelong veteran male endurance athletes [mean ± SD (range) age: 56 ± 6 yr (50-67)], 20 age-matched veteran controls [60 ± 5 yr; (52-69)], and 17 younger male endurance athletes [31 ± 5 yr (26-40)] without significant comorbidities underwent cardiac magnetic resonance (CMR) imaging to assess cardiac morphology and function, as well as CMR imaging with late gadolinium enhancement (LGE) to assess myocardial fibrosis. Lifelong veteran athletes had smaller left (LV) and right ventricular (RV) end-diastolic and end-systolic volumes (P < 0.05), but maintained LV and RV systolic function compared with young athletes. However, veteran athletes had a significantly larger absolute and indexed LV and RV end-diastolic and systolic volumes, intraventricular septum thickness during diastole, posterior wall thickness during diastole, and LV and RV stroke volumes (P < 0.05), together with significantly reduced LV and RV ejection fractions (P < 0.05), compared with veteran controls. In six (50%) of the veteran athletes, LGE of CMR indicated the presence of myocardial fibrosis (4 veteran athletes with LGE of nonspecific cause, 1 probable previous myocarditis, and 1 probable previous silent myocardial infarction). There was no LGE in the age-matched veteran controls or young athletes. The prevalence of LGE in veteran athletes was not associated with age, height, weight, or body surface area (P > 0.05), but was significantly associated with the number of years spent training (P < 0.001), number of competitive marathons (P < 0.001), and ultraendurance (>50 miles) marathons (P < 0.007) completed. An unexpectedly high prevalence of myocardial fibrosis (50%) was observed in healthy, asymptomatic, lifelong veteran male athletes, compared with zero cases in age-matched veteran controls and young athletes. These data suggest a link between lifelong endurance exercise and myocardial fibrosis that requires further investigation.
Integrating audio and vision for robust automatic gender recognition

We propose a multi-modal Automatic Gender Recognition (AGR) system based on audio-visual cues and present its thorough evaluation in realistic scenarios. First, we analyze robustness of different audio and visual features under varying conditions and create two uni-modal AGR systems. Then, we build an integrated audio-visual system by fusing information from each modality at the classifier level. Our extensive studies on the BANCA corpus comprising datasets of varying complexity show that: (a) the audio-based system is more robust than the vision-based system; (b) integration of audio-visual cues yields a resilient system and improves performance in noisy conditions.
Molecular Cloning of the Baboon UDP-Glucuronosyltransferase 2B Gene Family and Their Activity in Conjugating Morphine

Glucuronidation by UDP-glucuronyltransferase 2B enzymes (UGT2Bs) is a major pathway for the elimination of endobiotics and xenobiotics, including therapeutic drugs. Morphine, a probe drug for UGT2B7, is metabolized to morphine-3-β-glucuronide (M3G) and morphine-6-β-glucuronide (M6G) in humans. Morphine has been used in a series of experiments in the baboon to characterize developmental changes in fetal glucuronidation. This study identifies the baboon UGT2B family of enzymes, compares them with that of the human and the monkey (Macaca fascicularis), and measures the activity of the individual baboon UGT2Bs toward morphine. UGT2B cDNAs were cloned from the liver of adult and newborn baboons and expressed in human embryonic kidney 293 cells. The UGT activity toward morphine was assessed by the rate of formation of M3G and M6G by high-performance liquid chromatography. Eight baboon UGT2Bs were cloned and identified: UGT2B41 and UGT2B42, which are 90% homologous to human UGT2B4; UGT2B43, which is 93% homologous to human UGT2B15; and UGT2B39, UGT2B40, UGT2B44, UGT2B45, and UGT2B46, which are 89 to 91% homologous to human UGT2B7. Homology between baboon and monkey UGT2B ranged from 92.6 to 99.1%, with the primary protein structure of UGT2B43 being 99.1% identical to monkey UGT2B20, including a unique R96I substitution. Gene conversion interfered with the phylogenetic signal in the baboon UGT2B7-like and the monkey UGT2B4-like groups and led to concerted evolution of these enzymes. All of the baboon UGT2Bs metabolized morphine to both M3G and M6G. This study lays the foundation for investigating the regulation of UGT2B enzymes during fetal and neonatal development in the baboon.
Preventive aspects in peripheral artery disease

The prevalence of peripheral artery disease is steadily increasing and is associated with significant morbidity, including a significant percentage of amputations. Peripheral artery disease often goes undiagnosed, making its prevention increasingly important. Patients with peripheral arterial disease are at increased risk of adverse cardiovascular outcomes which makes prevention even more important. Several risk factors have been identified in the pathophysiology of peripheral artery disease which should be modified to decrease risk. Smoking, hyperlipidemia, hypertension, and diabetes are among proven risk factors for the development of peripheral artery disease, thus smoking cessation, lipid control, blood pressure control, and glucose control have been tried and shown to be effective in preventing the morbidity associated with this disease. Pharmacologic agents such as aspirin and clopidogrel alone or in combination have been shown to be effective, though risk of bleeding might be increased with the combination. Anticoagulation use is recommended only for acute embolic cases. Other treatment modalities that have been tried or are under investigation are estrogen replacement, naftidrofuryl, pentoxifylline, hyperbaric oxygen, therapeutic angiogenesis, and advanced glycation inhibitors. The treatment for concomitant vascular diseases does not change in the presence of peripheral artery disease, but aggressive management of risk factors should be undertaken in such cases.
Developments in Viral Vector-Based Vaccines

Viral vectors are promising tools for gene therapy and vaccines. Viral vector-based vaccines can enhance immunogenicity without an adjuvant and induce a robust cytotoxic T lymphocyte (CTL) response to eliminate virus-infected cells. During the last several decades, many types of viruses have been developed as vaccine vectors. Each has unique features and parental virus-related risks. In addition, genetically altered vectors have been developed to improve efficacy and safety, reduce administration dose, and enable large-scale manufacturing. To date, both successful and unsuccessful results have been reported in clinical trials. These trials provide important information on factors such as toxicity, administration dose tolerated, and optimized vaccination strategy. This review highlights major viral vectors that are the best candidates for clinical use.
Structural basis for the endoribonuclease activity of the type III-A CRISPR-associated protein Csm6

Prokaryotic CRISPR–Cas systems provide an RNA-guided mechanism for genome defense against mobile genetic elements such as viruses and plasmids. In type III-A CRISPR–Cas systems, the RNA-guided multisubunit Csm effector complex targets both single-stranded RNAs and double-stranded DNAs. In addition to the Csm complex, efficient anti-plasmid immunity mediated by type III-A systems also requires the CRISPR-associated protein Csm6. Here we report the crystal structure of Csm6 from Thermus thermophilus and show that the protein is a ssRNA-specific endoribonuclease. The structure reveals a dimeric architecture generated by interactions involving the N-terminal CARF and C-terminal HEPN domains. HEPN domain dimerization leads to the formation of a composite ribonuclease active site. Consistently, mutations of invariant active site residues impair catalytic activity in vitro. We further show that the ribonuclease activity of Csm6 is conserved across orthologs, suggesting that it plays an important functional role in CRISPR–Cas systems. The dimer interface of the CARF domains features a conserved electropositive pocket that may function as a ligand-binding site for allosteric control of ribonuclease activity. Altogether, our work suggests that Csm6 proteins provide an auxiliary RNA-targeting interference mechanism in type III-A CRISPR–Cas systems that operates in conjunction with the RNA- and DNA-targeting endonuclease activities of the Csm effector complex.
Rigid Shape Matching by Segmentation Averaging

We use segmentations to match images by shape. The new matching technique does not require point-to-point edge correspondence and is robust to small shape variations and spatial shifts. To address the unreliability of segmentations computed bottom-up, we give a closed form approximation to an average over all segmentations. Our method has many extension, yielding new algorithms for tracking, object detection, segmentation, and edge-preserving smoothing. For segmentation, instead of a maximum a posteriori approach, we compute the ¿central¿ segmentation minimizing the average distance to all segmentations of an image. For smoothing, instead of smoothing images based on local structures, we smooth based on the global optimal image structures. Our methods for segmentation, smoothing, and object detection perform competitively, and we also show promising results in shape-based tracking.