Current Applications of Computational Chemistry in JACS

Article discussing molecules, mechanisms, and materials and current applications of computational chemistry in the Journal of the American Chemical Society (JACS)

Canagliflozin and Renal Outcomes in Type 2 Diabetes and Nephropathy

BACKGROUND Type 2 diabetes mellitus is the leading cause of kidney failure worldwide, but few effective long-term treatments are available. In cardiovascular trials of inhibitors of sodium–glucose cotransporter 2 (SGLT2), exploratory results have suggested that such drugs may improve renal outcomes in patients with type 2 diabetes. METHODS In this double-blind, randomized trial, we assigned patients with type 2 diabetes and albuminuric chronic kidney disease to receive canagliflozin, an oral SGLT2 inhibitor, at a dose of 100 mg daily or placebo. All the patients had an estimated glomerular filtration rate (GFR) of 30 to 300 to 5000) and were treated with renin–angiotensin system blockade. The primary outcome was a composite of end-stage kidney disease (dialysis, transplantation, or a sustained estimated GFR of <15 ml per minute per 1.73 m 2), a doubling of the serum creatinine level, or death from renal or cardiovascular causes. Prespecified secondary outcomes were tested hierarchically. RESULTS The trial was stopped early after a planned interim analysis on the recommendation of the data and safety monitoring committee. At that time, 4401 patients had undergone randomization, with a median follow-up of 2.62 years. The relative risk of the primary outcome was 30% lower in the canagliflozin group than in the placebo group, with event rates of 43.2 and 61.2 per 1000 patient-years, respectively (hazard ratio, 0.70; 95% confidence interval [CI], 0.59 to 0.82; P=0.00001). The relative risk of the renal-specific composite of end-stage kidney disease, a doubling of the creatinine level, or death from renal causes was lower by 34% (hazard ratio, 0.66; 95% CI, 0.53 to 0.81; P<0.001), and the relative risk of end-stage kidney disease was lower by 32% (hazard ratio, 0.68; 95% CI, 0.54 to 0.86; P=0.002). The canagliflozin group also had a lower risk of cardiovascular death, myocardial infarction, or stroke (hazard ratio, 0.80; 95% CI, 0.67 to 0.95; P=0.01) and hospitalization for heart failure (hazard ratio, 0.61; 95% CI, 0.47 to 0.80; P<0.001). There were no significant differences in rates of amputation or fracture. CONCLUSIONS In patients with type 2 diabetes and kidney disease, the risk of kidney failure and cardiovascular events was lower in the canagliflozin group than in the placebo group at a median follow-up of 2.62 years

Measurement of differential cross sections of isolated-photon plus heavy-flavour jet production in pp collisions at √s=8 TeV using the ATLAS detector

This Letter presents the measurement of differential cross sections of isolated prompt photons produced in association with a b-jet or a c-jet. These final states provide sensitivity to the heavy-flavour content of the proton and aspects related to the modelling of heavy-flavour quarks in perturbative QCD. The measurement uses proton–proton collision data at a centre-of-mass energy of 8 TeV recorded by the ATLAS detector at the LHC in 2012 corresponding to an integrated luminosity of up to 20.2 fb−1. The differential cross sections are measured for each jet flavour with respect to the transverse energy of the leading photon in two photon pseudorapidity regions: |ηγ | < 1.37 and 1.56 < |ηγ | < 2.37. The measurement covers photon transverse energies 25 < Eγ T < 400 GeV and 25 < Eγ T < 350 GeV respectively for the two |ηγ | regions. For each jet flavour, the ratio of the cross sections in the two |ηγ | regions is also measured. The measurement is corrected for detector effects and compared to leading-order and nextto-leading-order perturbative QCD calculations, based on various treatments and assumptions about the heavy-flavour content of the proton. Overall, the predictions agree well with the measurement, but some deviations are observed at high photon transverse energies. The total uncertainty in the measurement ranges between 13% and 66%, while the central γ + b measurement exhibits the smallest uncertainty, ranging from 13% to 27%, which is comparable to the precision of the theoretical predictions

The Diagnosis Status of Relays Using Artificial Neural Networks

Дуб, В. Ю. Діагностування стану реле з використанням штучних нейронних мереж / В. Ю. Дуб // Вісник Дніпропетровського національного університету залізничного транспорту імені академіка В. Лазаряна. - Д., 2009. - Вип. 29. - С. 126-130. УДК 656.25:621.318.5UK: В даній роботі автором виконано наукове обґрунтування методу діагностування електромагнітних нормально діючих реле постійного струму за допомогою нейронних мереж.RU: В этой работе автором выполнено научное обоснование метода диагностирования электромагнитных нормально действующих реле постоянного тока с помощью нейронных сетей.EN: In the paper the scientific substantiation of diagnostic method for the electromagnetic normal-acting DC relays by means of the neural networks is performed

Диагностирования устройств железнодорожной автоматики с использованием искусственных нейронных сетей

Дуб, В. Ю. Діагностування пристроїв залізничної автоматики з використанням штучних нейронних мереж / В. Ю. Дуб // Електромагнітна сумісність та безпека на залізничному транспорті. — 2011. — № 2. — С. 101-106.UK: В статті розглядається діагностування пристроїв залізничної автоматики з використанням штучних нейронних мереж.RU: В статье рассматривается диагностирование устройств железнодорожной автоматики с использованием искусственных нейронных сетей