New functionality is added to the LAMMPS molecular simulation package, which increases the versatility with which LAMMPS can interface with supporting software and manipulate information associated with bonded force fields. We introduce the "type label" framework that allows atom types and their higher-order interactions (bonds, angles, dihedrals, and impropers) to be represented in terms of the standard atom type strings of a bonded force field. Type labels increase the human readability of input files, enable bonded force fields to be supported by the OpenKIM repository, simplify the creation of reaction templates for the REACTER protocol, and increase compatibility with external visualization tools, such as VMD and OVITO.
View Article and Find Full Text PDFBackground: Heart failure affects over 6 million people in the United States (US) with limited evidence to support the use of cardiac catheterization. The benefit of its use remains mostly as expert opinion. This study intends to assess the benefits and risks of cardiac catheterization in elderly patients admitted for heart failure.
View Article and Find Full Text PDFA new series of Sr-based phosphates, SrMnEu(PO), were synthesized using the high-temperature solid-state method in air. It was found that these compounds have the same structure as strontiowhitlockite, which is a β-Ca(PO) (or β-TCP) structure. The concentration of Mn ions required to form a pure strontiowhitlockite phase was determined.
View Article and Find Full Text PDFThe simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics, alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses. Here we introduce the INTERFACE force field (IFF) and surface models for α-AlO, α-CrO, α-FeO, NiO, CaO, MgO, β-Ca(OH), β-Mg(OH), and β-Ni(OH). The force field parameters are nonbonded, including atomic charges for Coulomb interactions, Lennard-Jones (LJ) potentials for van der Waals interactions with 12-6 and 9-6 options, and harmonic bond stretching for hydroxide ions.
View Article and Find Full Text PDFTmMgBO spontaneous crystals were synthesized via the flux-growth technique from a KMoO-based solvent. The crystal structure of the compound was solved and refined within the space group 2/. The first principles calculations of the electronic structure reveal that TmMg-pentaborate with an ideal not defected crystal structure is an insulator with an indirect energy band gap of approximately 6.
View Article and Find Full Text PDFIntroduction: Early determination of COVID-19 severity and health outcomes could facilitate better treatment of patients. Different methods and tools have been developed for predicting outcomes of COVID-19, but they are difficult to use in routine clinical practice.
Methods: We conducted a prospective cohort study of inpatients aged 20-92 years, diagnosed with COVID-19 to determine whether their individual 5-year absolute risk of stroke at the time of hospital admission predicts the course of COVID-19 severity and mortality.
In this study, a new series of phosphors, Ca9−xZnxGd0.9(PO4)7:0.1Eu3+ (x = 0.
View Article and Find Full Text PDFThe structural and luminescence properties of undoped YScPO solid solutions have been studied. An intense thermally stable emission with fast decay (τ ~ 10 s) and a band position varying from 5.21 to 5.
View Article and Find Full Text PDFBackground: Lower gastrointestinal bleeds (LGIB) is a very common inpatient condition in the United States. Gastrointestinal bleeds have a variety of presentations, from minor bleeding to severe hemorrhage and shock. Although previous studies investigated the efficacy of colonoscopy in hospitalized patients with LGIB, there is limited research that discusses disparities in colonoscopy utilization in patients with LGIB in urban and rural settings.
View Article and Find Full Text PDFRussia is among the top ten nations in terms of smoking prevalence. Little is known about smoking rates among Indigenous Peoples in Russia. Our aim was to assess the prevalence of tobacco and nicotine product use among Kola peninsula Sámi.
View Article and Find Full Text PDFBased on the clinical and microbiological monitoring of two groups of children aged 3 to 17 years with acute (n=78) and chronic (n=46) course of reactive arthritis (ReA), a method for early diagnosis of chronic arthritis was developed by determining the number of antibiotic-resistant coprostrains in patients with ReA, characterized by the absence of the need to isolate a pure culture of the pathogen and its identification; inoculation of faeces at a dilution of 10-5 on solid 1.5% GRM-agar with an antibacterial agents used in the treatment of a particular patient, at a minimum inhibitory concentration in the resistance range, followed by incubation and counting of the colonies of microorganisms grown on the plate. A significant relationship between the number of antibiotic-resistant gut bacterial strains and the course of arthritis (acute, chronic) was revealed, and the borderline value of the number of antibiotic-resistant gut bacterial strains was determined - 5×103 CFU/g, which allows differentiating the acute course from the chronic one: in the acute course< 5×103 CFU/g, with chronic - ≥ 5×103 CFU/g.
View Article and Find Full Text PDFThis paper describes the influence of sintering conditions and Eu/Tb content on the structure and luminescent properties of KEuTb(MoO) (KETMO). KETMO samples were synthesized under two different heating and cooling conditions. A KTb(MoO) (KTMO) colorless transparent single crystal was grown by the Czochralski technique.
View Article and Find Full Text PDFAnalysis of the study is to assess the diagnostic significance of cytokines in the sperm plasma of men of reproductive age (20 - 45 years) of two groups: of patients with chronic bacterial prostatitis, not complicated by infertility and with loss of fertility. The study of sperm plasma - the WHO standard. Determination of the level of cytokines in seminal plasma - by enzyme immunoassay («Cytokine», Russia).
View Article and Find Full Text PDFA series of solid-solution phosphate germanates CaZnEu(PO)(GeO) ( = 0, 0.2, 0, 4, 0.6, 0.
View Article and Find Full Text PDFIntroduction: Sodium is an essential mineral that plays a crucial role in the maintenance of normal cellular homeostasis, regulation of fluid and electrolytes, and blood pressure (BP). Due to the presence of sodium in a variety of regularly consumed food products, the deficiency of sodium is extremely unlikely. On the other hand, excess intake of dietary sodium is observed in many populations as it is generally used in most food products.
View Article and Find Full Text PDFPurpose: Intervertebral vacuum phenomenon (IVP) is mainly seen as a sign of degenerative disc diseases. Although studies have shown that IVP also occurs after traumatic injuries to the spine, its clinical relevance in spinal fractures remains unknown. Therefore, the aim of this study was to analyse the prevalence, demographic parameters and fracture morphology in patients with fracture-associated IVP (FAVP) of the thoracolumbar spine.
View Article and Find Full Text PDFBackground: Consumption of machine-injected roll-your-own (RYO) filtered cigarettes made from pipe tobacco increased almost 7-fold from 2008 to 2011 in the United States.
Methods: We used data from the Pennsylvania Adult Smoking Study to compare the differences in sociodemographic, smoking topography, nicotine dependence, and cotinine levels between 280 smokers using factory made (FM) cigarettes and 68 smokers using RYO cigarettes.
Results: RYO smokers were older (41 vs.
Background: Vertebral body fractures (VBF) can be caused by various trauma mechanisms. The AOSpine classification system differentiates three main types of fractures according to the grade of instability. How the increasing energy of various accident mechanisms changes the complexity of the individual fracture, its localization and the occurrence of further fractures has not yet been finally investigated.
View Article and Find Full Text PDFJ Sci Food Agric
November 2017
Background: Modern agriculture demands new methods and equipment that allow operators to conduct the instant control of moisture content over a wide area of agricultural fields with the purpose of providing farmers with the optimal moment of harvesting mature seeds and crops. Here the authors propose a new method and experimentally investigate the possibility to accomplish remote sensing of the moisture content of sunflower seeds using microwave radiation in the millimeter range.
Results: An experimental device for measuring the coefficient of reflection of electromagnetic waves from sunflower inflorescences in the frequency range 25.
Zh Mikrobiol Epidemiol Immunobiol
November 2016
Aim: To study the state of gut microsymbiocenosis in children with reactive arthritis (RA), with the assessment of biofilm formation (BFF) of microsymbionts and the ability to change cytokine levels (their anticyokine activity) in vitro.
Materials And Methods: The investigation of gut microsymbiocenosis by means of bacteriological method was conducted in 34 children with RA and 25 relatively healthy 3 - 16 year- old children. Microorganisms were identified with the help of MALDI-TOF mass-spectrometry, anticytokine activity (ACA) of microsymbionts - according to Bukharin O.
Unlabelled: Septic arthritis of the temporomandibular joint (TMJ) is a rare event that has only been reported a few dozen times worldwide. This case is remarkable for septic arthritis of the TMJ joint in an otherwise healthy male.
Case Report: A 24-year-old male presented to the emergency department with periauricular swelling, erythema, fever, myalgia's and generalized joint pain.
J Community Hosp Intern Med Perspect
December 2015
Background: Sepsis is one of the leading causes of death in the United States and the most common cause of death among critically ill patients in non-coronary intensive care units. Previous studies have showed pulse pressure (PP) to be a predictor of fluid responsiveness in patients with sepsis. Additionally, previous studies have correlated PP to cardiovascular risk factors and increase in mortality in end-stage renal disease patients.
View Article and Find Full Text PDFWe use objective boundary conditions and self-consistent charge density-functional-based tight-binding to simulate at the atomistic scale the formation of helices in narrow graphene nanoribbons with armchair edges terminated with fluorine and hydrogen. We interpret the microscopic data using an inextensible, unshearable elastic rod model, which considers both bending and torsional strains. When fitted to the atomistic data, the simple rod model uses closed-form solutions for a cubic equation to predict the strain energy and morphology at a given twist angle and the crossover point between pure torsion and a helix.
View Article and Find Full Text PDFCase Rep Gastrointest Med
July 2015
Background. Scrotal swelling is a rare complication of acute pancreatitis with few reported cases in the literature. In this case report, we present a 59-year-old male with hydrochlorothiazide induced pancreatitis who developed scrotal swelling.
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