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Since its inception nearly a half century ago, CHARMM has been playing a central role in computational biochemistry and biophysics. Commensurate with the developments in experimental research and advances in computer hardware, the range of methods and applicability of CHARMM have also grown. This review summarizes major developments that occurred after 2009 when the last review of CHARMM was published. They include the following: new faster simulation engines, accessible user interfaces for convenient workflows, and a vast array of simulation and analysis methods that encompass quantum mechanical, atomistic, and coarse-grained levels, as well as extensive coverage of force fields. In addition to providing the current snapshot of the CHARMM development, this review may serve as a starting point for exploring relevant theories and computational methods for tackling contemporary and emerging problems in biomolecular systems. CHARMM is freely available for academic and nonprofit research at https://academiccharmm.org/program.

Abstract Background Most patients starting chronic in-center hemodialysis (HD) receive conventional hemodialysis (CHD) with three sessions per week targeting specific biochemical clearance. Observational studies suggest that patients with residual kidney function can safely be treated with incremental prescriptions of HD, starting with less frequent sessions and later adjusting to thrice-weekly HD. This trial aims to show objectively that clinically matched incremental HD (CMIHD) is non-inferior to CHD in eligible patients. Methods An unblinded, parallel-group, randomized controlled trial will be conducted across diverse healthcare systems and dialysis organizations in the USA. Adult patients initiating chronic hemodialysis (HD) at participating centers will be screened. Eligibility criteria include receipt of fewer than 18 treatments of HD and residual kidney function defined as kidney urea clearance ≥3.5 mL/min/1.73 m2 and urine output ≥500 mL/24 h. The 1:1 randomization, stratified by site and dialysis vascular access type, assigns patients to either CMIHD (intervention group) or CHD (control group). The CMIHD group will be treated with twice-weekly HD and adjuvant pharmacologic therapy (i.e., oral loop diuretics, sodium bicarbonate, and potassium binders). The CHD group will receive thrice-weekly HD according to usual care. Throughout the study, patients undergo timed urine collection and fill out questionnaires. CMIHD will progress to thrice-weekly HD based on clinical manifestations or changes in residual kidney function. Caregivers of enrolled patients are invited to complete semi-annual questionnaires. The primary outcome is a composite of patients’ all-cause death, hospitalizations, or emergency department visits at 2 years. Secondary outcomes include patient- and caregiver-reported outcomes. We aim to enroll 350 patients, which provides ≥85% power to detect an incidence rate ratio (IRR) of 0.9 between CMIHD and CHD with an IRR non-inferiority of 1.20 (α = 0.025, one-tailed test, 20% dropout rate, average of 2.06 years of HD per patient participant), and 150 caregiver participants (of enrolled patients). Discussion Our proposal challenges the status quo of HD care delivery. Our overarching hypothesis posits that CMIHD is non-inferior to CHD. If successful, the results will positively impact one of the highest-burdened patient populations and their caregivers. Trial registration Clinicaltrials.gov NCT05828823. Registered on 25 April 2023.

Across the world COVID-19 has impacted teachers' lives both professionally and personally. In many parts of the world kindergarten teachers have been able to adapt practices to ensure that children's education and care is provided. However some countries have not responded adequately to support kindergarten teachers' ongoing employment. Bangladesh is one such country. The aim of this study was to understand the experiences of 16 Bangaldeshi kindergarten teachers during the COVID-19 pandemic. The study used an interpretive social constructionist approach, with semi-structured interviews of the 16 kindergarten teachers. Findings revealed the 16 participants experienced significant disruption to their professional and personal lives during COVID-19. With the long-term closures of schools and early childhood services, the teachers were found to be significantly impacted resulting in hardship to their personal, physical, human and social lives. Governments are called on to demonstrate value and support kindergarten teachers at all times, not only during the pandemic. Such support will sustain the early childhood profession, and ensure the rights of young children to access consistent education and care are met.

Chronic active Epstein-Barr virus (EBV) disease (CAEBV) is characterized by high levels of EBV predominantly in T and/or natural killer cells with lymphoproliferation, organ failure due to infiltration of tissues with virus-infected cells, hemophagocytic lymphohistiocytosis, and/or lymphoma. The disease is more common in Asia than in the United States and Europe. Although allogeneic hematopoietic stem cell transplantation (HSCT) is considered the only curative therapy for CAEBV, its efficacy and the best treatment modality to reduce disease severity prior to HSCT is unknown. Here, we retrospectively assessed an international cohort of 57 patients outside of Asia. Treatment of the disease varied widely, although most patients ultimately proceeded to HSCT. Though patients undergoing HSCT had better survival than those who did not (55% vs 25%, P < .01), there was still a high rate of death in both groups. Mortality was largely not affected by age, ethnicity, cell-type involvement, or disease complications, but development of lymphoma showed a trend with increased mortality (56% vs 35%, P = .1). The overwhelming majority (75%) of patients who died after HSCT succumbed to relapsed disease. CAEBV remains challenging to treat when advanced disease is present. Outcomes would likely improve with better disease control strategies, earlier referral for HSCT, and close follow-up after HSCT including aggressive management of rising EBV DNA levels in the blood.

Postharvest food loss and waste offset worldwide agricultural productivity and food security. Insufficient drying and storage are the prominent drivers of food loss and waste in underdeveloped countries. Mechanical grain drying systems have distinct benefits over sun drying but are inaccessible to underserved communities due to high capital costs and energy demand. This study evaluated the techno-economic and financial performance of a half-ton-capacity BAU-STR dryer. The moisture extraction rate, drying rate, drying efficiency, and energy consumption were used as technical performance indicators. In contrast, the net present value (NPV), internal rate of return (IRR), benefit–cost ratio (BCR), and payback period were considered economic performance indicators. The technical performance analysis results revealed that the moisture content of rice was reduced from 19.5% to 13.5 ± 0.15% in 4.0 h with an average drying rate of 1.5%/h and a drying efficiency of 75.1%. The financial performance analysis resulted in a drying cost, NPV, IRR, BCR, and PBP of USD 0.96 per 100 kg of grain, USD 3018, 135%, 3.0, and 0.73 yr., respectively, when the annual use was 240 h. If the yearly use of the dryer increased from 240 to 720 h, a higher NPV, IRR, and BCR, as well as a lower payback period and drying cost, could be achieved. Adopting a BAU-STR dryer for drying grain (rice and corn) among underserved communities could play a key role in postharvest food loss and waste. [ABSTRACT FROM AUTHOR]

This research focuses on the feasibility of sustainable biocomposites for thermal insulation created from corn starch and reinforced with jute spinning mill waste, specifically evaluating the effect of caustic soda (NaOH) treatment on the quality of biocomposite materials. Here, the jute fibers used were not clean because these fibers were collected from jute fibers waste. So it was necessary to clean the fibers and 15% (w/w) caustic soda (NaOH) showed more cleaning efficiency than 5%, 10%, and 20% (w/w) NaOH solution. After that, the composite material was made from caustic soda–treated and caustic soda–nontreated jute fibers. Then, the physical properties of composite materials were checked comparing with insulation foam for identifying the thermal insulation properties. Tensile strength, shore hardness, density, water absorption, and thermal conductivity were among the key performance indicators evaluated. The tensile strength, flexural strength, shore hardness, density, water absorption, thermal conductivity, SEM view, and surface smoothness were checked for 15% NaOH‐treated and NaOH‐untreated jute fibers and make compression with insulation foam to detect the thermal insulation of the biocomposite. Here, 15% caustic‐treated sample showed good results than the untreated sample. Overall, integrating caustic‐treated jute waste into corn starch‐based composites is a realistic and ecologically suitable alternative to typical thermal insulating materials, with higher mechanical properties, adequate thermal performance as well as being beneficial to the environment. [ABSTRACT FROM AUTHOR]

Researchers have compared natural jute fiber to synthetic fibers due to their distinct physical and mechanical properties, which have been recognized for decades. Jute fibers are a very versatile type of vegetable fibers widely used in structural composites and it has also shown potential in various applications such as nanoparticles, building interior, and automotive components. However, designing jute composite parts is a challenging task due to plant origin, growth conditions, age, stem location, extraction method, and non‐uniform fiber cross section. The current review aims to provide a comprehensive analysis of the existing literature on jute fiber and its composites of water and moisture absorption behavior on their performance. The most relevant findings regarding jute fiber water and moisture absorption characteristics have been summarized and analyzed in this review paper. In addition, this article presents an overview of the main characteristics of jute fibers, several parameters influencing the characteristics of jute fibers, jute fiber reinforcement composites, impact of relative humidity, swelling properties on jute fiber composite materials, and potential future research areas are also highlighted. Highlights: Higher growing interest of researchers for jute fiberFactors affecting the properties of jute fibersVarious way of making jute fiber reinforced compositesInfluence of moisture on its propertiesPresent and future areas of its upgradation [ABSTRACT FROM AUTHOR]