Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis

The crystal and molecular structures of the title CuII complex, isolated as a dihydrate, [Cu(C21H14N3O3)2]2H2O, reveals a highly distorted coordination geometry intermediate between square-planar and tetrahedral defined by an N2O2 donor set derived from two mono-anionic bidentate ligands. Furthermore, each six-membered chelate ring adopts an envelope conformation with the Cu atom being the flap. In the crystal, imidazolyl-amine-N—HO(water), waterO—HO(coordinated, nitro and water), phenyl-C—HO(nitro) and (imidazolyl)–(nitrobenzene) [inter-centroid distances = 3.7452 (14) and 3.6647 (13) A˚ ] contacts link the components into a supramolecular layer lying parallel to (101). The connections between layers forming a three-dimensional architecture are of the types nitrobenzene-C—HO(nitro) and phenyl-C—H(phenyl). The distorted coordination geometry for the CuII atom is highlighted in an analysis of the Hirshfeld surface calculated for the metal centre alone. The significance of the intermolecular contacts is also revealed in a study of the calculated Hirshfeld surfaces; the dominant contacts in the crystal are HH (41.0%), OH/HO (27.1%) and CH/HC (19.6%)

Convalescent plasma in patients admitted to hospital with COVID-19 (RECOVERY): a randomised controlled, open-label, platform trial

SummaryBackground Azithromycin has been proposed as a treatment for COVID-19 on the basis of its immunomodulatoryactions. We aimed to evaluate the safety and efficacy of azithromycin in patients admitted to hospital with COVID-19.Methods In this randomised, controlled, open-label, adaptive platform trial (Randomised Evaluation of COVID-19Therapy [RECOVERY]), several possible treatments were compared with usual care in patients admitted to hospitalwith COVID-19 in the UK. The trial is underway at 176 hospitals in the UK. Eligible and consenting patients wererandomly allocated to either usual standard of care alone or usual standard of care plus azithromycin 500 mg once perday by mouth or intravenously for 10 days or until discharge (or allocation to one of the other RECOVERY treatmentgroups). Patients were assigned via web-based simple (unstratified) randomisation with allocation concealment andwere twice as likely to be randomly assigned to usual care than to any of the active treatment groups. Participants andlocal study staff were not masked to the allocated treatment, but all others involved in the trial were masked to theoutcome data during the trial. The primary outcome was 28-day all-cause mortality, assessed in the intention-to-treatpopulation. The trial is registered with ISRCTN, 50189673, and ClinicalTrials.gov, NCT04381936.Findings Between April 7 and Nov 27, 2020, of 16 442 patients enrolled in the RECOVERY trial, 9433 (57%) wereeligible and 7763 were included in the assessment of azithromycin. The mean age of these study participants was65·3 years (SD 15·7) and approximately a third were women (2944 [38%] of 7763). 2582 patients were randomlyallocated to receive azithromycin and 5181 patients were randomly allocated to usual care alone. Overall,561 (22%) patients allocated to azithromycin and 1162 (22%) patients allocated to usual care died within 28 days(rate ratio 0·97, 95% CI 0·87–1·07; p=0·50). No significant difference was seen in duration of hospital stay (median10 days [IQR 5 to >28] vs 11 days [5 to >28]) or the proportion of patients discharged from hospital alive within 28 days(rate ratio 1·04, 95% CI 0·98–1·10; p=0·19). Among those not on invasive mechanical ventilation at baseline, nosignificant difference was seen in the proportion meeting the composite endpoint of invasive mechanical ventilationor death (risk ratio 0·95, 95% CI 0·87–1·03; p=0·24).Interpretation In patients admitted to hospital with COVID-19, azithromycin did not improve survival or otherprespecified clinical outcomes. Azithromycin use in patients admitted to hospital with COVID-19 should be restrictedto patients in whom there is a clear antimicrobial indication

Phase space trajectories generated under coupling between a dynamic system and a thermal reservoir

We analyze the phase space trajectories generated under coupling between a dynamic system and a thermal reservoir which generates a fluctuating as well as dissipative force field. We argue that the phase space trajectory of particles associated with intermediate equilibrium states under heat transfer possess a symmetric form, while the corresponding trajectory is asymmetric in energy transfer as work. The new perspective can help in developing a closed form expression of heat and work at microscopic dimensions with a few degrees of freedom. We also present a novel mathematical model of thermal reservoir as a dynamic system described using a transfer function comprising of a set of zeros. It addresses the theoretical weaknesses of current models of a thermal reservoir comprising of a collection of harmonic oscillators

Interdoménové a intradoménové interakce u motorové podjednotky EcoR124I: Výpočetní studie

EcoR124I is a Type I restrictionmodification (RM) enzyme and as such forms multifunctional pentameric complexes with DNA cleavage and ATP-dependent DNA translocation activities located on the motor subunit HsdR. When non-methylated invading DNA is recognized by the complex, two HsdR endonuclease/motor subunits start to translocate dsDNA without strand separation activity up to thousands base pairs towards the stationary enzyme while consuming ~1 molecule of ATP per base pair advanced. Whenever translocation is stalled the HsdR subunits cleave the dsDNA nonspecifically far from recognition site. The X-ray crystal structure of HsdR of EcoR124I bound to ATP gave a first insight of structural/functional correlation in the HsdR subunit. The four domains within the subunit were found to be in a square planer arrangement. Computational modeling including molecular dynamics in combination with crystallography, point mutations, in vivo and in vitro assays reveals how interactions between these four domains contribute to ATP-dependent DNA translocation, DNA cleavage or inter-domain communication between the translocase and endonuclease activities

Generation of acoustic-Brownian noise in nuclear magnetic resonance under non-equilibrium thermal fluctuations

We present an analytical study on generation of acoustic-Brownian noise in nuclear magnetic resonance (NMR) induced as a result of thermal fluctuations of the magnetic moments under non-equilibrium thermal interactions which has not been explored independent of Nyquist–Johnson noise until now. The mechanism of physical coupling between non-equilibrium thermal fluctuations and magnetic moments is illustrated using Lighthill’s formulation on suspension dynamics. We discover that unlike Nyquist–Johnson noise which has a uniform spectral density across a range of frequencies, the spectral dependence of acoustic-Brownian noise decreases with an increase in frequency and resembles Brownian noise associated with a particle in a potential well. The results have applications in the field of image enhancement algorithm as well as noise reduction instrumentation in NMR systems

Loss of Invisibility in Metamaterials under Thermal Fluctuation Induced Radiation

SUTD-MIT Fellowshi

Abrasive wear behavior of thermally sprayed diamond reinforced composite coating deposited with both oxy-acetylene and HVOF techniques

Diamond and diamond-based coatings have long been studied for their exceptional properties. Although a great deal of research has been carried out in this field, little is known about their tribological wear behavior. In the present work, diamond reinforced composite (DRC) coatings of varying diamond content was deposited on mild steel substrates using both oxy-acetylene (OA) and high velocity oxy fuel (HVOF) thermal spraying techniques. The high stress abrasive wear behavior of these coatings is studied by performing two body abrasion tests for varying experimental parameters. It is observed that the HVOF-sprayed coatings suffered abrasion at a relatively lowwear rate. The reasons for variations observed in the wear rate as a function of displacement during abrasion and grit size could be attributed to the deterioration of abrasive particles and the particle size effect respectively. While the disparity in thewear rates with respect to composition of the coatings was primarily controlled by the diamond content in the coating. The abrasive wear mechanism was found to be the same in both the coatings except that the coating deposited by HVOF spray technique, offered better abrasion resistance and therefore abraded at a slower rate. This is possibly due to lower porosity in the coating and higher bond strength between reinforced diamond particulates and the bronze matrix in HVOF-sprayed specimens