Raschhart7469

In this study, divide-and-conquer (DC) based density-functional tight-binding (DFTB) and time-dependent density-functional tight-binding (TD-DFTB) methods were developed using long-range correction (LC), which resolved the underestimation of energy gaps between the highest occupied molecular orbital and lowest unoccupied molecular orbital. We implemented the LC term by the entrywise product for the effective utilization of the math kernel library. Test calculations of formaldehyde in explicit water molecules demonstrate the efficiency of the developed method. Furthermore, the DC-TD-LCDFTB method was applied to 2,2'-bipyridine-3,3'-diol (BP(OH)2), which exhibits excited-state intramolecular proton transfer in polar solvents.BACKGROUND The burden of hypertension is escalating, and control rates are poor in low- and middle-income countries. Cardiovascular mortality is high in rural areas. METHODS We conducted a cluster-randomized, controlled trial in rural districts in Bangladesh, Pakistan, and Sri Lanka. A total of 30 communities were randomly assigned to either a multicomponent intervention (intervention group) or usual care (control group). The intervention involved home visits by trained government community health workers for blood-pressure monitoring and counseling, training of physicians, and care coordination in the public sector. A total of 2645 adults with hypertension were enrolled. The primary outcome was reduction in systolic blood pressure at 24 months. Follow-up at 24 months was completed for more than 90% of the participants. RESULTS At baseline, the mean systolic blood pressure was 146.7 mm Hg in the intervention group and 144.7 mm Hg in the control group. At 24 months, the mean systolic blood pressure fell by 9.0lth Trials scheme; COBRA-BPS ClinicalTrials.gov number, NCT02657746.). TJ-M2010-5 solubility dmso Copyright © 2020 Massachusetts Medical Society.BACKGROUND Prurigo nodularis is a chronic pruritic skin disease with multiple nodular skin lesions. Nemolizumab is a monoclonal antibody targeting the interleukin-31 receptor, which is involved in the pathogenesis of prurigo nodularis. METHODS We conducted a 12-week, randomized, double-blind, phase 2 trial of nemolizumab (at a dose of 0.5 mg per kilogram of body weight) administered subcutaneously at baseline, week 4, and week 8, as compared with placebo, in patients with moderate-to-severe prurigo nodularis and severe pruritus. Moderate-to-severe prurigo nodularis was defined as 20 or more nodules, and severe pruritus was defined as a mean score of at least 7 for the worst daily intensity of pruritus on the numerical rating scale (scores range from 0 [no itch] to 10 [worst itch imaginable]). The primary outcome was the percent change from baseline in the mean peak score for pruritus on the numerical rating scale at week 4. Secondary outcomes included additional measures of itching and disease severity. Safetlity and safety of nemolizumab for the treatment of prurigo nodularis. (Funded by Galderma; ClinicalTrials.gov number, NCT03181503.). Copyright © 2020 Massachusetts Medical Society.OBJECTIVE The cognitive theory of suicide postulates that hopelessness is an essential precondition for suicidal ideation in patients with depressive disorder . However, the explanatory power and predictive value of hopelessness for suicidal ideation remain uncertain. METHODS From 1997 to 2007, patients with depressive disorder who were cohorts from the Vantaa Depression Studies (n = 406) completed the Scale for Suicide Ideation (SSI), Beck Hopelessness Scale (BHS), Beck Depression Inventory (BDI), Beck Anxiety Inventory (BAI), Perceived Social Support Scale-Revised (PSSS-R), and Eysenck Personality Inventory-Q (EPI-Q) at baseline, 6 and 18 months, and 5 years. We conducted a mixed-effects generalized linear regression and clustered receiver-operating characteristics analysis to test how well BDI and BHS predict severe suicidal ideation within and between patients. RESULTS BHS predicted clinically significant suicidal ideation (odds ratio [OR] = 2.8), explaining 13.1% of between-patient and and 3.5% of within-patient variance of SSI. Adjusting for the fixed effect of BDI removed a substantial part of the effect of BHS on SSI (adjusted OR = 1.38, P = .018). BAI moderated the effect of BHS on SSI, whereas EPI-Q and PSSS-R did not. BDI detected suicidal ideation more accurately (area under the receiver-operating characteristics curve [AUC] = 0.846) than BHS (AUC = 0.754). CONCLUSIONS In patients with depressive disorder, hopelessness explains suicidal ideation, but largely because it covaries with depressive symptoms. The role of hopelessness as a central determinant of suicidal ideation in depression may have been overestimated. Symptoms of anxiety moderate the association between hopelessness and suicidal ideation. Severity of depressive symptoms may predict suicidal ideation more accurately than hopelessness. © Copyright 2020 Physicians Postgraduate Press, Inc.OBJECTIVE The aim of the present study was to identify individual symptoms whose early improvements contributed to subsequent treatment response to antipsychotics for neuropsychiatric symptoms (NPSs) in patients with Alzheimer's disease (AD) using the dataset of the Clinical Antipsychotic Trials of Intervention Effectiveness-Alzheimer's Disease (CATIE-AD). METHODS The CATIE-AD study was conducted between April 2001 and November 2004 at 45 sites in the United States. Data for 421 patients with DSM-IV AD with NPSs treated with antipsychotics were analyzed in the present study. Treatment response was defined as a reduction of ≥ 9 points in the Neuropsychiatric Inventory (NPI) score or a reduction of ≥ 25% from baseline in Brief Psychiatric Rating Scale (BPRS) total score at week 8. Logistic regression analyses were performed to examine associations between response and clinical and demographic characteristics, including each total or individual symptom score reduction at week 2. RESULTS Reduction in NPI or BPRS © Copyright 2020 Physicians Postgraduate Press, Inc.AIMS The aim of this study was to investigate prospectively the effect of sacubitril/valsartan in advanced heart failure (HF) patients in waiting list for heart transplantation (HT) and the effect on physical frailty (PF). METHODS AND RESULTS We treated 37 consecutive patients with advanced HF with sacubitril/valsartan. Patients were followed up until HT, device implant, or last follow-up visit after 2 years of follow-up. At baseline, mean New York Heart Association (NYHA) class was 3.1 ± 0.4, with 64.9% in NYHA III and 35.1% NYHA IIIB. Left ventricular ejection fraction was 23.5 ± 5.8%, VO2 max was 10.3 ± 2.3 mL/kg/min, cardiac index was 2.3 ± 0.5 L/min/m2 , and N-terminal pro-brain natriuretic peptide (NT-pro-BNP) was 4943.0 ± 5326.8 pg/mL. After a mean follow-up of 17.1 ± 4.4 months, no deaths were observed, but NYHA class improved significantly with 56.8% in NYHA II, 40.5% in NYHA III, and 2.7% in NYHA IIIB (P less then 0.001). VO2 max and 6 min walk test (6MWT) increased, whereas pulmonary systolic blood pressure, E/E', VE/VCO2 slope, and NT-pro-BNP decreased.