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TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe-Salpeter methods, second-order Møller-Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE's functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE's current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE's development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

The dietary approach to stop hypertension (DASH) diet combines the antihypertensive effect of a low sodium and high potassium diet. In particular, the potassium component of the diet acts as a switch in the distal convoluted tubule to reduce sodium reabsorption, similar to a diuretic but without the side effects. Previous trials to understand the mechanism of the DASH diet were based on animal models and did not characterize changes in human ion channel protein abundance. More recently, protein cargo of urinary extracellular vesicles (uEVs) has been shown to mirror tissue content and physiological changes within the kidney. We designed an inpatient open label nutritional study transitioning hypertensive volunteers from an American style diet to DASH diet to examine physiological changes in adults with stage 1 hypertension otherwise untreated (Sacks FM, Svetkey LP, Vollmer WM, Appel LJ, Bray GA, Harsha D, Obarzanek E, Conlin PR, Miller ER 3rd, Simons-Morton DG, Karanja N, Lin PH; DASH-Sodium Collaborative Research Group. N Engl J Med 344: 3–10, 2001). Urine samples from this study were used for proteomic characterization of a large range of pure uEVs (small to large) to reveal kidney epithelium changes in response to the DASH diet. These samples were collected from nine volunteers at three time points, and mass spectrometry identified 1,800 proteins from all 27 samples. We demonstrated an increase in total SLC12A3 [sodium-chloride cotransporter (NCC)] abundance and a decrease in aquaporin-2 (AQP2) in uEVs with this mass spectrometry analysis, immunoblotting revealed a significant increase in the proportion of activated (phosphorylated) NCC to total NCC and a decrease in AQP2 from day 5 to day11. This data demonstrates that the human kidney's response to nutritional interventions may be captured noninvasively by uEV protein abundance changes. Future studies need to confirm these findings in a larger cohort and focus on which factor drove the changes in NCC and AQP2, to which degree NCC and AQP2 contributed to the antihypertensive effect and address if some uEVs function also as a waste pathway for functionally inactive proteins rather than mirroring protein changes. NEW & NOTEWORTHY: Numerous studies link DASH diet to lower blood pressure, but its mechanism is unclear. Urinary extracellular vesicles (uEVs) offer noninvasive insights, potentially replacing tissue sampling. Transitioning to DASH diet alters kidney transporters in our stage 1 hypertension cohort: AQP2 decreases, NCC increases in uEVs. This aligns with increased urine volume, reduced sodium reabsorption, and blood pressure decline. Our data highlight uEV protein changes as diet markers, suggesting some uEVs may function as waste pathways. We analyzed larger EVs alongside small EVs, and NCC in immunoblots across its molecular weight range. [ABSTRACT FROM AUTHOR]

Food-borne pathogens are a serious challenge in food handling, processing, and packaging systems. The growth of microbial biofilms on food handling surfaces further complicates the management of the microbial contamination of food. Microorganisms within biofilms are difficult to eradicate with chemical disinfectants, with an increased likelihood of survival and the subsequent contamination of food. Therefore, a biofilm approach is needed in food safety and hygiene studies. Since many factors, such as strain, cell density, surface type and texture, environmental stress, and so forth, can affect biofilm formation and disinfectant efficacy, we evaluated the responses of biofilms formed by three food-borne bacterial pathogens on eight hard surfaces to seven chemical disinfectants. The three bacteria showed different capacities to colonize the surfaces. Similarly, chemical disinfectants also varied in efficacy, on surfaces and with pathogen species. One-, two-, and three-way interactions of strain, surface, and disinfectant were observed. The results generated demonstrate that the fine-tuning of sanitization strategies along the food production, processing, and packaging chain can be achieved in specific scenarios by accounting for two- and three-way interactions among bacteria, surface, and disinfectant. [ABSTRACT FROM AUTHOR]

Small patches of habitat for indigenous species that remain in developed landscapes are predicted to lose species over time as extinction debts are paid off and to become transformed by spillover from intensive land uses. In December 2020 we searched for plants of three inland South Island-endemic species of Lepidium (Brassicaceae; L. kirkii, L. sisymbrioides, and L. solandri) at previously known locations in Central Otago, the Waitaki Valley, the Mackenzie Basin, and Kura Tāwhiti (Castle Hill, North Canterbury). We recorded whether Lepidium populations remained and identified the vascular plant flora of each location. Lepidium kirkii was found at six of 14 locations where formerly known and at one new location, but numbered over 50 individuals at only one of these locations. Lepidium sisymbrioides was found at five of six locations visited, but we found fewer than four individuals at three of these locations. L. solandri was found at five of 12 formerly known locations in Central Otago (but numbered over 50 individuals at only one), at five of five formerly known locations on public land in the Mackenzie Basin, and at the one known location at Kura Tāwhiti. Exotic vascular plant species outnumbered native species at all but one Lepidium location in Central Otago and at Kura Tāwhiti, but not in the Mackenzie Basin, where there had been the least habitat loss and land-use intensification. Our results are consistent with theoretical predictions of more local plant extinctions at Lepidium locations, and greater transformation of their habitats, in landscapes dominated by intensive land uses and non-indigenous vegetation. We conclude that intensive ex situ and in situ management is now needed to avoid global extinctions of L. kirkii and L. sisymbrioides, and local extinctions of L. solandri at remaining Central Otago locations and at Kura Tāwhiti. We do not know whether landscape-scale processes still provide for the persistence of L. solandri and other dryland species in the Mackenzie Basin or whether intensive land use has already crossed ecological thresholds. [ABSTRACT FROM AUTHOR]

Author(s): Ralph A. Dean (corresponding author) [1]; Nicholas J. Talbot [2]; Daniel J. Ebbole [3]; Mark L. Farman [4]; Thomas K. Mitchell [1]; Marc J. Orbach [5]; Michael Thon [3]; [...]

The article presents guidance in improving food and beverage choices from the U.S. Departments of Agriculture and Health and Human Services . It mentions breast milk is the optimal sole form of nutrition; and also mentions core nutrient-dense foods are recommended for children and adolescents as for adults, because childhood habits guide adult eating patterns.