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Combined quantum mechanics and molecular mechanics (QM/MM) calculations are a popular approach to study reaction mechanisms of enzymes. However, recently, the reproducibility of such calculations has been questioned, comparing the results of two software: NWChem and Q-Chem. Here, we continue and extend this study by including three additional software─ComQum, ORCA, and AMBER─using the same test ca
Background: Peritoneal recurrence (PREC) following nephrectomy for localized renal cancer (RCC) is rare. Our objective was to report a multicenter analysis of PREC to analyze incidence, treatment, survival and risk factors. Methods: Between 1987 and 2023, patients with PREC following radical or partial nephrectomy (PN) for localized RCC across ten European institutions (UroCCR, NKI, IRCCS, Foch an
Venetoclax-obinutuzumab (Ven-Obi) is a standard first-line therapy for chronic lymphocytic leukemia (CLL). The impact of age, fitness, and dose reductions remains unclear. We analyzed patients treated with Ven-Obi in the CLL13 and CLL14 trials, excluding patients with TP53 aberrations. Fitness was assessed using the cumulative illness rating scale (CIRS, >6) and creatinine clearance (≤70 mL
Evidence on the predictive ability of risk assessment models for event-free survival (EFS) in patients with pulmonary arterial hypertension is scarce. We aimed to investigate the relationship between risk status at 6 months after diagnosis (6 M) and EFS, by three risk models: Multicomponent Improvement (MCI), ESC/ERS 4-Strata Risk (4SR), and noninvasive French PH Registry Score (FRS). Data collect
BACKGROUND: Updated National Academy of Clinical Biochemistry (NACB) Laboratory Medicine Practice Guidelines for the use of tumor markers in the clinic have been developed. METHODS: Published reports relevant to use of tumor markers for 5 cancer sites - testicular, prostate, colorectal, breast, and ovarian - were critically reviewed. RESULTS: For testicular cancer, α-fetoprotein, human chorionic g
OBJECTIVE: To investigate the associations between incipient dementia (ID) and hospitalization for ambulatory care sensitive conditions (ACSCs) among people with osteoarthritis (OA) of the peripheral joints.METHODS: Among individuals aged 51-99 years residing in Skåne, Sweden, in 2009, we identified those with a doctor-diagnosed OA and no dementia during 1998-2009 (n = 57,733). Treating ID as a
Atmospheric carbon dioxide enrichment (eCO2) can enhance plant carbon uptake and growth1–5, thereby providing an important negative feedback to climate change by slowing the rate of increase of the atmospheric CO2 concentration6. Although evidence gathered from young aggrading forests has generally indicated a strong CO2 fertilization effect on biomass growth3–5, it is unclear whether mature fores
PURPOSE The role of consolidation radiotherapy in patients with primary mediastinal B-cell lymphoma (PMBCL) is controversial. METHODS The IELSG37 trial, a randomized noninferiority study, aimed to assess whether irradiation can be omitted in patients with PMBCL with complete metabolic response (CMR) after induction immunochemotherapy. The primary end point was progression-free survival (PFS) at 30
Tertiary lymphoid structures (TLS) in the tumor microenvironment are prognostically beneficial in many solid cancer types. Reports on TLS in high-grade serous tubo-ovarian carcinoma (HGSC) are few, and the prognostic impact is unclear. We investigated mature TLS (mTLS), immature TLS (iTLS) and lymphoid aggregates (LA) in primary adnexal tumors (PTs) and synchronous omental/peritoneal metastases (p
Background: Right ventricular (RV) dyssynchrony or post systolic contraction (PSC) causes inefficient pumping and has not been investigated as a prognostic marker in pulmonary arterial hypertension (PAH). The objective was to investigate if RV dyssynchrony and PSC are prognostic markers of transplantation-free survival in PAH and if multiple RV views improve prognostication. Methods: Patients with
Laser-induced fluorescence (LIF) is a widely used non-invasive method for characterizing NOx emission, mostly in combustion applications, but also in many plasma facilities. Under the carbon-free prerequisite, non-thermal plasma-assisted combustion (PAC) is a promising technology to address the low flammability issues of ammonia (NH3) flames, but nitric oxide (NO) emission remains unknown. NO quan
BACKGROUND: Previous post hoc analyses of clinical trials have suggested that a higher percentage of systolic blood pressure time in target range (SBP-TTR) was associated with a decreased risk of cardiovascular disease (CVD). However, there is limited evidence from large prospective cohort studies on the relationship between long-term SBP-TTR and the risk of CVD.OBJECTIVES: The purpose of this stu
Background & Aims: Biomarkers are needed to identify individuals at elevated risk of inflammatory bowel disease. This study aimed to identify protein signatures predictive of inflammatory bowel disease. Methods: Using large population-based cohorts (n ≥180,000), blood samples were obtained from individuals who later in life were diagnosed with inflammatory bowel disease and compared with age a
One hundred and forty four current and 26 former workers in a plant producing barrels for rocket guns from an epoxy resin containing methyltetrahydrophthalic anhydride (MTHPA; time weighted average air concentration up to 150 uglm') were studied. They showed higher frequencies of work related symptoms from the eyes (31 v 0%; p < 0-001), nose (53 v 9%; p < 0-001), pharynx (26 v 6%; p < 0-01), and a
Background: The impact of surgical specialization on long-term survival in patients undergoing emergent colon cancer resections remains unclear. Method: A retrospective analysis was conducted on all patients who underwent emergent colon cancer resections at a secondary care hospital between 2010 and 2020. The most senior surgeon performing the procedures was classified as colorectal surgeon (CS) o
Micron-sized aluminum (Al) particles have recently been proposed as promising carbon-free energy carriers. To facilitate the application of micron-sized Al particles as fuel in practical energy generation system, this study experimentally investigates the underlying mechanisms of the ignition, stabilization and particle-particle collision in lifted Al particle cloud flames. High-resolution shadowg
Background: Food biodiversity in human diets has potential co-benefits for both public health and sustainable food systems. However, current evidence on the potential relationship between food biodiversity and cancer risk, and particularly gastrointestinal cancers typically related to diet, remains limited. This study evaluated how dietary species richness (DSR) was associated with gastrointestina
Purpose: The number of women living with breast cancer (BC) is increasing, and the efficacy of surveillance programs after BC treatment is essential. Identification of links between mammographic features and recurrence could help design follow up strategies, which may lead to earlier detection of recurrence. The aim of this study was to analyze associations between mammographic features at diagnos
Heatwaves increasingly challenge urban electricity networks by intensifying and reshaping cooling demand over extended periods. This study investigates how weather-informed Adaptive Reinforcement Learning for Energy Management (ARLEM), a decentralized model-free control framework, redistributes cooling demand and manages systems stress during sustained heatwaves, focusing on the roles of forecast
Modern science, as we today know it has its roots in Europe during the renaissance, philosophers then begun to form knowledge on the rules for how nature science should work in its quest in understanding the universe. The seventeenth century was also when scientific journals came into circulation, this represents a great leap in how science was communicated in contrast to earlier private correspon
